Subjects -> ENGINEERING (Total: 2688 journals)
    - CHEMICAL ENGINEERING (229 journals)
    - CIVIL ENGINEERING (237 journals)
    - ELECTRICAL ENGINEERING (176 journals)
    - ENGINEERING (1325 journals)
    - ENGINEERING MECHANICS AND MATERIALS (452 journals)
    - HYDRAULIC ENGINEERING (56 journals)
    - INDUSTRIAL ENGINEERING (98 journals)
    - MECHANICAL ENGINEERING (115 journals)

CHEMICAL ENGINEERING (229 journals)                  1 2 | Last

Showing 1 - 200 of 234 Journals sorted alphabetically
ACS Applied Nano Materials     Hybrid Journal   (Followers: 9)
ACS Applied Polymer Materials     Hybrid Journal   (Followers: 8)
ACS Engineering Au     Open Access   (Followers: 6)
ACS Environmental Au     Open Access   (Followers: 9)
ACS ES&T Engineering     Hybrid Journal   (Followers: 1)
ACS ES&T Water     Hybrid Journal  
ACS Sustainable Chemistry & Engineering     Hybrid Journal   (Followers: 10)
Acta Chemica Malaysia     Open Access  
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials     Hybrid Journal   (Followers: 6)
Acta Polymerica     Hybrid Journal   (Followers: 9)
Additives for Polymers     Full-text available via subscription   (Followers: 20)
Adhesion Adhesives & Sealants     Hybrid Journal   (Followers: 10)
Advanced Chemical Engineering Research     Open Access   (Followers: 52)
Advanced Membranes     Open Access   (Followers: 4)
Advanced Powder Technology     Hybrid Journal   (Followers: 15)
Advances in Applied Ceramics     Hybrid Journal   (Followers: 4)
Advances in Chemical Engineering     Full-text available via subscription   (Followers: 24)
Advances in Chemical Engineering and Science     Open Access   (Followers: 109)
Advances in Polymer Technology     Open Access   (Followers: 14)
Aerosol Science and Engineering     Hybrid Journal  
Aerosol Science and Technology     Hybrid Journal   (Followers: 13)
African Journal of Pure and Applied Chemistry     Open Access   (Followers: 6)
All Life     Open Access  
American Journal of Polymer Science & Engineering     Open Access   (Followers: 2)
Annual Review of Analytical Chemistry     Full-text available via subscription   (Followers: 12)
Annual Review of Chemical and Biomolecular Engineering     Full-text available via subscription   (Followers: 12)
Anti-Corrosion Methods and Materials     Hybrid Journal   (Followers: 11)
Applied Petrochemical Research     Open Access   (Followers: 2)
ASEAN Journal of Chemical Engineering     Open Access  
Asia-Pacific Journal of Chemical Engineering     Hybrid Journal   (Followers: 6)
Asian Journal of Applied Chemistry Research     Open Access   (Followers: 1)
Biochemical Engineering Journal     Hybrid Journal   (Followers: 13)
Biofuel Research Journal     Open Access   (Followers: 1)
Biomass Conversion and Biorefinery     Partially Free   (Followers: 10)
Bulletin of Chemical Reaction Engineering & Catalysis     Open Access   (Followers: 3)
Bulletin of Institute of Chemistry and Chemical Technology, Mongolian Academy of Sciences     Open Access  
Bulletin of the Chemical Society of Ethiopia     Open Access   (Followers: 1)
C&EN Global Enterprise     Full-text available via subscription  
Carbohydrate Polymers     Hybrid Journal   (Followers: 9)
Carbon Capture Science & Technology     Open Access  
Case Studies in Chemical and Environmental Engineering     Open Access  
Catalysts     Open Access   (Followers: 11)
Chem Catalysis     Hybrid Journal  
ChemBioEng Reviews     Full-text available via subscription   (Followers: 3)
ChemEngineering     Open Access  
Chemical and Engineering News     Free   (Followers: 22)
Chemical and Materials Engineering     Open Access   (Followers: 54)
Chemical and Petroleum Engineering     Hybrid Journal   (Followers: 8)
Chemical and Process Engineering     Open Access   (Followers: 67)
Chemical and Process Engineering Research     Open Access   (Followers: 64)
Chemical Engineer, The     Partially Free  
Chemical Engineering & Technology     Hybrid Journal   (Followers: 28)
Chemical Engineering and Processing: Process Intensification     Hybrid Journal   (Followers: 15)
Chemical Engineering and Science     Open Access   (Followers: 58)
Chemical Engineering Communications     Hybrid Journal   (Followers: 14)
Chemical Engineering Education     Full-text available via subscription   (Followers: 2)
Chemical Engineering Journal     Hybrid Journal   (Followers: 71)
Chemical Engineering Journal Advances     Open Access   (Followers: 1)
Chemical Engineering Research and Design     Hybrid Journal   (Followers: 26)
Chemical Engineering Research Bulletin     Open Access   (Followers: 44)
Chemical Engineering Science     Hybrid Journal   (Followers: 28)
Chemical Geology     Hybrid Journal   (Followers: 31)
Chemical Papers     Hybrid Journal   (Followers: 4)
Chemical Reviews     Hybrid Journal   (Followers: 170)
Chemical Science International Journal     Open Access  
Chemical Society Reviews     Hybrid Journal   (Followers: 44)
Chemical Technology     Open Access   (Followers: 75)
ChemInform     Hybrid Journal   (Followers: 5)
Chemistry & Industry     Full-text available via subscription   (Followers: 6)
Chemistry Africa : A Journal of the Tunisian Chemical Society     Hybrid Journal  
Chemistry Central Journal     Open Access   (Followers: 4)
Chemistry of Materials     Hybrid Journal   (Followers: 162)
Chemometrics and Intelligent Laboratory Systems     Hybrid Journal   (Followers: 13)
Chempublish Journal     Open Access  
ChemSusChem     Hybrid Journal   (Followers: 7)
Chinese Chemical Letters     Full-text available via subscription   (Followers: 2)
Chinese Journal of Chemical Engineering     Full-text available via subscription   (Followers: 3)
Chinese Journal of Chemical Physics     Hybrid Journal   (Followers: 1)
Cleaner Chemical Engineering     Open Access   (Followers: 3)
Coke and Chemistry     Hybrid Journal   (Followers: 1)
Coloration Technology     Hybrid Journal  
Computational Biology and Chemistry     Hybrid Journal   (Followers: 13)
Computers & Chemical Engineering     Hybrid Journal   (Followers: 12)
CORROSION     Full-text available via subscription   (Followers: 20)
Corrosion Engineering, Science and Technology     Hybrid Journal   (Followers: 35)
Crystal Research and Technology     Hybrid Journal   (Followers: 7)
Current Opinion in Chemical Engineering     Open Access   (Followers: 5)
Current Research in Food Science     Open Access  
Designed Monomers and Polymers     Open Access   (Followers: 1)
Digital Chemical Engineering     Open Access  
Discover Chemical Engineering     Open Access  
Education for Chemical Engineers     Hybrid Journal   (Followers: 5)
Eksergi     Open Access  
Emerging Trends in Chemical Engineering     Full-text available via subscription   (Followers: 3)
EnergyChem     Hybrid Journal   (Followers: 1)
Equilibrium : Journal of Chemical Engineering     Open Access  
Eurasian Chemico-Technological Journal     Open Access  
European Polymer Journal     Hybrid Journal   (Followers: 42)
Fibers and Polymers     Full-text available via subscription   (Followers: 4)
Focusing on Modern Food Industry     Open Access   (Followers: 2)
Food and Environment Safety     Open Access   (Followers: 3)
Food Chemistry     Hybrid Journal   (Followers: 18)
Food Chemistry : Molecular Sciences     Open Access   (Followers: 1)
Food Chemistry : X     Open Access   (Followers: 1)
Food Frontiers     Open Access   (Followers: 1)
Frontiers in Chemical Engineering     Open Access  
Frontiers in Sensors     Open Access   (Followers: 6)
Frontiers in Sustainable Food Systems     Open Access   (Followers: 2)
Frontiers of Chemical Science and Engineering     Hybrid Journal   (Followers: 5)
Gases     Open Access   (Followers: 1)
Gels     Open Access  
Geochemistry International     Hybrid Journal   (Followers: 1)
Graphene Technology     Hybrid Journal  
Green Chemical Engineering     Open Access  
High Performance Polymers     Hybrid Journal   (Followers: 1)
Indian Chemical Engineer     Hybrid Journal   (Followers: 4)
Indian Journal of Chemical Technology (IJCT)     Open Access   (Followers: 9)
Indonesian Journal of Chemical Science     Open Access  
Industrial & Engineering Chemistry     Full-text available via subscription   (Followers: 10)
Industrial & Engineering Chemistry Research     Hybrid Journal   (Followers: 20)
Industrial Gases     Open Access  
Info Chimie Magazine     Full-text available via subscription   (Followers: 1)
International Journal of Ceramic Engineering & Science     Open Access  
International Journal of Chemical Engineering     Open Access   (Followers: 7)
International Journal of Chemical Technology     Open Access   (Followers: 7)
International Journal of Chemistry and Technology     Open Access   (Followers: 1)
International Journal of Chemoinformatics and Chemical Engineering     Full-text available via subscription   (Followers: 2)
International Journal of Food Science     Open Access   (Followers: 3)
International Journal of Industrial Chemistry     Open Access  
International Journal of Innovative Research and Scientific Studies     Open Access   (Followers: 1)
International Journal of Polymeric Materials     Hybrid Journal   (Followers: 6)
International Journal of Waste Resources     Open Access   (Followers: 5)
International Research Journal of Pure and Applied Chemistry     Open Access  
Iranian Journal of Chemistry and Chemical Engineering (IJCCE)     Open Access   (Followers: 1)
Iranian Journal of Polymer Science and Technology     Open Access   (Followers: 1)
Journal of Advanced Manufacturing and Processing     Hybrid Journal  
Journal of Aerosol Science     Hybrid Journal   (Followers: 7)
Journal of Applied Crystallography     Hybrid Journal   (Followers: 7)
Journal of Applied Electrochemistry     Hybrid Journal   (Followers: 12)
Journal of Applied Polymer Science     Hybrid Journal   (Followers: 107)
Journal of Applied Science & Process Engineering     Open Access  
Journal of Biomaterials Science, Polymer Edition     Hybrid Journal   (Followers: 9)
Journal of Biopharmaceutics Sciences     Open Access   (Followers: 3)
Journal of Chemical & Engineering Data     Hybrid Journal   (Followers: 10)
Journal of Chemical and Petroleum Engineering     Open Access   (Followers: 1)
Journal of Chemical Ecology     Hybrid Journal   (Followers: 4)
Journal of Chemical Engineering     Open Access   (Followers: 63)
Journal of Chemical Engineering and Materials Science     Open Access   (Followers: 5)
Journal of Chemical Sciences     Partially Free   (Followers: 22)
Journal of Chemical Technology & Biotechnology     Hybrid Journal   (Followers: 11)
Journal of Chemical Theory and Computation     Hybrid Journal   (Followers: 21)
Journal of CO2 Utilization     Hybrid Journal   (Followers: 1)
Journal of Coating Science and Technology     Hybrid Journal  
Journal of Coatings     Open Access   (Followers: 3)
Journal of Engineered Fibers and Fabrics     Open Access  
Journal of Engineering & Processing Management     Open Access  
Journal of Environmental Chemical Engineering     Hybrid Journal   (Followers: 5)
Journal of Food Chemistry & Nanotechnology     Open Access   (Followers: 1)
Journal of Food Measurement and Characterization     Hybrid Journal  
Journal of Food Processing & Technology     Open Access   (Followers: 1)
Journal of Fuel Chemistry and Technology     Full-text available via subscription   (Followers: 1)
Journal of Geochemical Exploration     Hybrid Journal   (Followers: 4)
Journal of Industrial and Engineering Chemistry     Hybrid Journal   (Followers: 2)
Journal of Information Display     Open Access   (Followers: 1)
Journal of Inorganic and Organometallic Polymers and Materials     Hybrid Journal   (Followers: 8)
Journal of Leather Science and Engineering     Open Access  
Journal of Materials Science and Chemical Engineering     Open Access   (Followers: 1)
Journal of Modern Chemistry & Chemical Technology     Open Access   (Followers: 2)
Journal of Non-Crystalline Solids     Hybrid Journal   (Followers: 7)
Journal of Non-Crystalline Solids : X     Open Access  
Journal of Organic Semiconductors     Open Access   (Followers: 6)
Journal of Physics and Chemistry of Solids     Hybrid Journal   (Followers: 3)
Journal of Polymer and Biopolymer Physics Chemistry     Open Access   (Followers: 7)
Journal of Polymer Research     Hybrid Journal   (Followers: 7)
Journal of Polymer Science Part C : Polymer Letters     Hybrid Journal   (Followers: 5)
Journal of Polymers     Open Access   (Followers: 7)
Journal of Polymers and the Environment     Hybrid Journal   (Followers: 1)
Journal of Powder Technology     Open Access   (Followers: 4)
Journal of Pure and Applied Chemistry Research     Open Access   (Followers: 3)
Journal of the American Chemical Society     Hybrid Journal   (Followers: 323)
Journal of The Institution of Engineers (India) : Series E     Hybrid Journal   (Followers: 2)
Journal of the Taiwan Institute of Chemical Engineers     Hybrid Journal   (Followers: 1)
Journal of the Turkish Chemical Society, Section B : Chemical Engineering     Open Access  
Journal of Water Chemistry and Technology     Hybrid Journal   (Followers: 8)
Journal on Today's Ideas - Tomorrow's Technologies     Open Access   (Followers: 1)
JSFA reports     Full-text available via subscription  
Jurnal Bahan Alam Terbarukan     Open Access  
Jurnal Inovasi Pendidikan Kimia     Open Access  
Jurnal Rekayasa Kimia & Lingkungan     Open Access  
Jurnal Teknologi Dan Industri Pangan     Open Access  
Korean Journal of Chemical Engineering     Hybrid Journal   (Followers: 5)
Kvasný Průmysl     Open Access  
Materials Advances     Open Access   (Followers: 2)
Materials Chemistry and Physics     Full-text available via subscription   (Followers: 15)
Materials Science for Energy Technologies     Open Access  
Materials Sciences and Applied Chemistry     Full-text available via subscription  
Modern Chemistry & Applications     Open Access   (Followers: 1)
Molecular Catalysis     Hybrid Journal   (Followers: 6)
Nanochemistry Research     Open Access   (Followers: 1)
Natural Volatiles & Essential Oils     Open Access  

        1 2 | Last

Similar Journals
Journal Cover
International Journal of Chemoinformatics and Chemical Engineering
Number of Followers: 2  
 
  Full-text available via subscription Subscription journal
ISSN (Print) 2155-4110 - ISSN (Online) 2155-4129
Published by IGI Global Homepage  [147 journals]
  • The Dispersion Effect of Carbon Nanotubes on the Viscoelastic Properties
           of Epoxy by Perez Model

    • Free pre-print version: Loading...

      Authors: IGI Global
      Abstract:
      Authors : Arash Montazeri (Nanotechnology Department, University of Guilan, Rasht, Guilan, Iran), Majid Chitsazzadeh (School of Metallurgy and Materials Engineering, College of Engineering, University of Tehran, Tehran, Iran), Roksana Azad (Engineering Department, Tonekabon Branch, Islamic Azad University, Tonekabon, Iran), Dorsa Madah (Engineering Department, Tonekabon Branch, Islamic Azad University, Tonekabon, Iran)
      Volume/Issue: 6/1
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/IJCCE.2017010101
      Date Posted: 1/1/2017 12:00:00 AMThis article describes the addition of multi-walled carbon nanotubes (MWCNT) into the epoxy as well as dispersing media during fabrication were used as factors to investigate the viscoelastic properties of epoxy/MWCNT nanocomposite. The quality of the dispersion was evaluated through studying the rheological and viscoelastic properties. The Perez model was then applied to analyze the viscoelastic behavior. Also, activation energy of the glass transition relaxation was calculated. Moreover, scanning electron microscopy was used to characterize the dispersion state of MWCNT. The results showed that the best rheological and viscoelastic properties were obtained for 1 wt.% MWCNT dispersed in epoxy in the presence of solvent.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Sun, 01 Jan 2017 00:00:00 GMT
       
  • A Quantitative Study on Simultaneous Effects of Governing Parameters in
           Electrospinning of Nanofibers using Modified Neural Network using Genetic
           Algorithm

    • Free pre-print version: Loading...

      Authors: IGI Global
      Abstract:
      Authors : Shayan Seyedin (Institute for Frontier Materials, Deakin University, Geelong, Australia), Shima Maghsoodloo (Textile Engineering Department, Faculty of Engineering, University of Guilan, Guilan, Iran), Vahid Mottaghitalab (Textile Engineering Department, Faculty of Engineering, University of Guilan, Guilan, Iran)
      Volume/Issue: 6/1
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/IJCCE.2017010102
      Date Posted: 1/1/2017 12:00:00 AMIn this article, modified neural networks using genetic algorithms were employed to investigate the simultaneous effects of four of the most important parameters, namely; solution concentration (C); spinning distance (d); applied voltage (V); and volume flow rate (Q) on mean fiber diameter (MFD), as well as standard deviation of fiber diameter (StdFD) in electrospinning of polyvinyl alcohol (PVA) nanofibers. Genetic algorithm optimized neural networks (GANN) were used for modeling the electrospinning process. The results indicate better experimental conditions and more predictive ability of GANNs. Therefore, the approach of using genetic algorithms to optimize neural networks for modeling the electrospinning process has been successful. RSM could be employed when statistical analysis, quantitative study of the effects of the parameters and visualization of the response surfaces are of interest, whereas in the case of modeling the process and predicting new conditions, GANN is a more powerful tool and presents more desirable results.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Sun, 01 Jan 2017 00:00:00 GMT
       
  • Renewable Energy Consumption and its Impact on Economic Growth of OPEC
           Members

    • Free pre-print version: Loading...

      Authors: IGI Global
      Abstract:
      Authors : Mohamad Ali Dehghan Tafti (Economic Science Department, Yazd Islamic Azad University, Yazd, Iran), Ahad Mottaghitalab (Economic Science Department, Yazd Islamic Azad University, Yazd, Iran)
      Volume/Issue: 6/1
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/IJCCE.2017010103
      Date Posted: 1/1/2017 12:00:00 AMThe purpose of this article is evaluating the effect of renewable energy on economy growth. Therefore, the production function has been examined in OPEC members in 2012-2016 using the dynamic board data based on energy consumption. The results reveal that among variables, the existence of capital, economical active forces, and unrenewable energy consumption have had a positive and decent meaning on the real gross national product in OPEC members. In addition, the coefficient of renewable energy consumption logarithm has not had sense statistically. On the other hand, a one-percent raise in the consumption of renewable energies in OPEC members has increased the gross national product up to 0.05 percent meaningfully. Energy has been considered as one the crucial keys in production process as long as work force and capital. Thus, the rise in energy consumption can lead to growth in production and economic level. So, by increasing renewable energy consumption in OPEC members, dramatic economic growth has occurred.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Sun, 01 Jan 2017 00:00:00 GMT
       
  • Systematics of Anomalies in the Filling of Electron Orbitals of Chemical
           Elements

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      Authors: IGI Global
      Abstract:
      Authors : G. V. Zhizhin (Skolkovo, Saint - Petersburg, Russia)
      Volume/Issue: 6/1
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/IJCCE.2017010104
      Date Posted: 1/1/2017 12:00:00 AMThis article examines the systematized and defined laws of anomalies in the filling of the electronic orbitals of the periodic table of chemical elements. The particulars of the chemical compounds caused by these anomalies investigated. It is shown that the deviation from the accepted order of filling electron orbitals contribute to an increase in the activity of the elements. As a result, among the anomalous elements are so important for us elements such as copper, silver, gold, platinum, uranium, and others. The anomalous elements participating in the creation of complex chemical compounds lead to molecules of higher dimension.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Sun, 01 Jan 2017 00:00:00 GMT
       
  • Molecular Classification of 5-Amino-2-Aroylquinolines and
           4-Aroyl-6,7,8-Trimethoxyquinolines as Highly Potent Tubulin Polymerization
           Inhibitors

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      Authors: IGI Global
      Abstract:
      Authors : Francisco Torrens (Institute for Molecular Science, Universitat de València, València, Spain), Gloria Castellano (Faculty of Veterinary and Experimental Sciences, Universidad Católica de Valencia San Vicente Mártir, València, Spain)
      Volume/Issue: 3/2
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2013070101
      Date Posted: 7/1/2013 12:00:00 AMAlgorithms for classification and taxonomy are proposed based on criteria as information entropy and its production. It is classified a series of 5-amino-2-aroylquinolines (AAQs) and 4-aroyl-6,7,8-trimethoxyquinolines (TMQs) combretastatin analogues for anti-cancer activity. 5-Amino-6-methoxy-2-aroylquinoline AAQ showed anti-proliferative activity more potent as compared to combretastatin A-4 (CA4), against various human cancer cell lines and a multidrug resistance (MDR) cancer cell line. On the basis of AAQ/TMQ structure–activity relationship new derivatives are designed. The AAQs/TMQs are classified using nine characteristic chemical properties in molecules. Many classification algorithms are based on information entropy. When applying the procedures to sets of moderate size, an excessive number of results appear compatible with data and suffer a combinatorial explosion. However, after equipartition conjecture, one has a selection criterion between different variants resulting from classification between hierarchical trees. A classification of anti-cancer agents is obtained. The features denote positions R2–8 on the quinoline bicycle.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Mon, 01 Jul 2013 00:00:00 GMT
       
  • K-Shell X-Ray Fluorescence Studies of Some Elements in the Atomic Number
           Range 26 = Z = 70

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      Authors: IGI Global
      Abstract:
      Authors : Punchithaya K Sripathi (Department of Physics, Manipal University Jaipur, Jaipur, Rajasthan, India), K M Balakrishna (Department of Physics, Mangalore University, Mangalagangotri, Karnataka, India)
      Volume/Issue: 3/2
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2013070102
      Date Posted: 7/1/2013 12:00:00 AMK-shell fluorescence yields of low, medium Z and rare earth elements were determined using Si(PIN) detector and HPGe detector employing reflection geometry set up. Target atoms were excited using 59.5 keV gamma rays emerging from Am-241 source of strength 300 mCi. Background radiation and multiple scattering effects were minimized by properly shielding the detector. The elemental foils of uniform thickness and 99.9% purity were used in the present investigation. The fluorescent spectra were recorded in an 8K and 16K multi channel analyzer. The data were carefully analyzed and total K-shell fluorescence yields were calculated. The resulting yield values are compared with the available experimental and theoretical values.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Mon, 01 Jul 2013 00:00:00 GMT
       
  • A Three-Pass Algorithm for Generation of BE-Matrices from IUPAC Names

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      Authors: IGI Global
      Abstract:
      Authors : Sourav Mandal (Department of Computer Science and Technology, Bengal Engineering and Science University West Bengal, India), Somnath Pal (Department of Computer Science and Technology, Bengal Engineering and Science University, Howrah, West Bengal, India)
      Volume/Issue: 3/2
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2013070103
      Date Posted: 7/1/2013 12:00:00 AMOne of the basic needs of chemoinformatics is to represents chemical compounds graphically in computer. Among several matrix representations of chemical graphs, BE-Matrix is one of the popular choices to represent molecules. There are several line notations available to input a chemical graph. Although several algorithms exist to convert from different line notations to suitable computer representations but using IUPAC Name, a line notation, to give input to the computer is not a popular method, because of the lack of suitable algorithm from IUPAC names to BE-Matrix or its variants. However, each and every chemist is familiar with IUPAC names, and therefore it calls for development of a suitable algorithm for such purpose. In this paper a three-pass algorithm for generating BE-Matrix from IUPAC name have been proposed and illustrated with suitable examples. The third pass of the algorithm can independently be used to convert from symbolic chemical names of any compound to BE-Matrix, thus making task of a chemist much simpler.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Mon, 01 Jul 2013 00:00:00 GMT
       
  • Application of Molecular Topology to the Prediction of the Reaction Yield
           and Anticancer Activity of Imidazole and Guanidine Derivatives

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      Authors: IGI Global
      Abstract:
      Authors : Miguel Espinosa López (Molecular Connectivity and Drug Design Research Unit, Department of Physical Chemistry, University of Valencia, Valencia, Spain), Vincenzo La Franca Pitarresi (Molecular Connectivity and Drug Design Research Unit, Department of Physical Chemistry, University of Valencia, Valencia, Spain), Salvador Sayas Valero (Institute of Chemical Technology, University Polytechnic of Valencia, Valencia, Spain), Jorge Gálvez (Molecular Connectivity and Drug Design Research Unit, Department of Physical Chemistry, University of Valencia, Valencia, Spain), Ramón García-Domenech (Molecular Connectivity and Drug Design Research Unit, Department of Physical Chemistry, University of Valencia, Valencia, Spain)
      Volume/Issue: 3/2
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2013070104
      Date Posted: 7/1/2013 12:00:00 AMIn this study molecular topology based QSAR has been applied to predict the reaction yield and anticancer activity of 18 imidazole and guanidine derivatives. Four properties were evaluated, namely reaction yield, anti prostatic-cancer activity, anti breast-cancer activity and anti lung-cancer activity. The four models have been validated by both internal and cross validation, and also by randomness tests. The results obtained are in full agreement with the experimental results and confirm the precision, accuracy and robustness of the method followed. After carrying out a virtual screening upon such models, new imidazole and guanidine derivatives with potential anticancer activity are proposed.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Mon, 01 Jul 2013 00:00:00 GMT
       
  • (Liquid + Liquid) Equilibrium for Ternary System of (Water + Phenol +
           Cyclohexane) at T = 298.2 K

    • Free pre-print version: Loading...

      Authors: IGI Global
      Abstract:
      Authors : Hossein Ghanadzadeh (University of Guilan, Rasht, Iran), Milad Sangashekan (University of Guilan, Rasht, Iran), Shahin Asan (University of Urmia, Urmia, Iran)
      Volume/Issue: 3/2
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2013070105
      Date Posted: 7/1/2013 12:00:00 AMExperimental solubility curves and tie-line data for the (water + phenol + 2-ethyl-1-hexanol) system was obtained at T = 298.2 K and atmospheric pressure. The tie-line data was determined by techniques karl-fischer and refractometry. This ternary system exhibits type-2 behavior of LLE. Distribution coefficients and separation factors were measured to evaluate the extracting ability of the solvent. The consistency of the experimental tie-line data was determined through the Othmer–Tobias and Bachman equations. The data were correlated with the NRTL (a = 0.25) and UNIQUAC models and the parameters estimated present root mean square deviations below 0.50%.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Mon, 01 Jul 2013 00:00:00 GMT
       
  • Liquid-Liquid Equilibrium of the Ternary System Water/Formic
           Acid/1-Pentanol at T= 308.2 K

    • Free pre-print version: Loading...

      Authors: IGI Global
      Abstract:
      Authors : Hossein Ghanadzadeh (University of Guilan, Rasht, Iran), Shahin Asan (University of Urmia, Urmia, Iran), Milad Sangashekan (University of Guilan, Rasht, Iran)
      Volume/Issue: 3/2
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2013070106
      Date Posted: 7/1/2013 12:00:00 AMLiquid–liquid equilibrium data for the (water + Formic acid + 1-pentanol) ternary system were determined at T = (308.2) K in ambient pressure. This ternary system exhibits type-1 behavior of LLE. Distribution coefficients and separation factors were measured to evaluate the extracting capacity of the solvent. The consistency of the experimental tie-line data was determined through the Othmer–Tobias and Bachman equations. The raw experimental data were correlated using the NRTL and UNIQUAC models. The average root-mean-square deviation between the experimental and calculated mass fractions was 0.488% and 0.465%.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Mon, 01 Jul 2013 00:00:00 GMT
       
  • Modeling and Optimization of Poly Electrolyte Dosage in Water Treatment
           Process by GMDH Type- NN and MOGA

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      Authors: IGI Global
      Abstract:
      Authors : M. Akbarizadeh (Department of Chemical Engineering, Guilan University, Rasht, Iran), A. Daghbandan (Department of Chemical Engineering, Guilan University, Rasht, Iran), M. Yaghoobi (Rasht Water Treatment Plant, Rasht, Iran)
      Volume/Issue: 3/2
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2013070107
      Date Posted: 7/1/2013 12:00:00 AMCoagulation-flocculation is the most important parts of water treatment process. Traditionally, optimum pre coagulant dosage is determined by used jar tests in laboratory. However; jar tests are time-consuming, expensive, and less adaptive to changes in raw water quality in real time. Soft computing can be used to overcome these limitations. In this paper, multi-objective evolutionary Pareto optimal design of GMDH Type-Neural Network has been used for modeling and predicting of optimum poly electrolyte dosage in Rasht WTP, Guilan, Iran, using Input - output data sets. In this way, multi-objective uniform-diversity genetic algorithms (MUGA) are then used for Pareto optimization of GMDH networks. In order to achieve this modeling, the experimental data were divided into train and test sections. The predicted values were compared with those of experimental values in order to estimate the performance of the GMDH network. Also, Multi Objective Genetic Algorithms (MOGA) are then used for optimization of influence parameters in pre coagulant (Poly electrolyte) dosage.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Mon, 01 Jul 2013 00:00:00 GMT
       
  • Physical-Mechanical Model of Fibrous Polymerized Bar Deformation at the
           Neck Zone

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      Authors: IGI Global
      Abstract:
      Authors : Gabil G. Aliyev (Azerbaijan National Academy of Sciences, Baku, Azerbaijan)
      Volume/Issue: 3/2
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2013070108
      Date Posted: 7/1/2013 12:00:00 AMIn the paper the author suggests a model of mechanical deformation of a polymerized bar made of fibres in the neck with regard to forces interacting with a matrix. In the paper, the author suggests an experimental-theoretical method that allows one to define the character of deformation non-homogeneity in the neck area. In particular, analytic dependence of mechanical properties of the material on longitudinal coordinate of the sample is established. Numerical comparison of theoretical results with experimental ones is given.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Mon, 01 Jul 2013 00:00:00 GMT
       
  • Dynamics of Metal Distribution in Cultivated Soil and Vegetables in
           Vicinity to Industrial Deposition: An Inference to Chemical Contamination
           of Food Chain

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      Authors: IGI Global
      Abstract:
      Authors : Sumanta Nayek (Basic Science Department, EIILM University, Sikkim, India), Suprakash Roy (Department of Chemistry, Malda Govt. Polytechnic College, Malda, West Bengal, India), Suvanka Dutta (Department of Chemistry, National Institute of Technology, Durgapur, India), Rajnarayan Saha (Department of Chemistry, National Institute of Technology, Durgapur, India), Tanmoy Chakraborty (Department of Chemistry, Manipal University Jaipur, Rajasthan, India)
      Volume/Issue: 3/2
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2013070109
      Date Posted: 7/1/2013 12:00:00 AMThe present study demonstrates accumulation and distribution of heavy metals (Fe, Cr, Cd, Pb & Cu) in cultivated soil and vegetables, and its potential implication to health risk via consumption of contaminated vegetables. Deposition of atmospheric metals results significant enrichment of metal contents (Pb=1.6, Cu=1.4 & Cd=15.9) in cultivated soil. Elevated metal content in soil facilitate higher metal accumulation in growing vegetables through root uptake and also by leaf absorption. Results show noticeably higher metal translocation (>1) from soil to roots (TFr) and shoots (TFs), followed by higher metal accumulation in leafy shoots (except R. sativa). In sampled vegetables, estimated hazard quotient (HQ) for individual metal does not exceed the safe limit, but integrated hazard quotient (IHQ) in L. esculanta is above the safe limit (1.33) and incredibly close in R. sativa (0.97) and S. oleracia 0.93) to cause health hazard.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Mon, 01 Jul 2013 00:00:00 GMT
       
  • Restoration of Coherent Population Movement from Noise-Induced Chaos in
           the Chemotaxis of E. Coli: A Fractal Interpretation

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      Authors: IGI Global
      Abstract:
      Authors : Pratap R. Patnaik (Department of Chemical Engineering, C. V. Raman College of Engineering, Bhubaneswar-752-054, Odisha, India)
      Volume/Issue: 3/2
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.20130701010
      Date Posted: 7/1/2013 12:00:00 AMBacteria navigating in a chemically guided manner are under the impact of noise from at least three sources – inside the cells, at the binding sites between chemoattractants in the environment and corresponding receptors of the cells, and in the environment itself. For Escherichia coli as model system, compounded effects of these sources of noise were investigated recently by using the fractal dimensions of the trajectories of the cells as an index of the nature of population motility. It was observed that environmental noise can drive synchronized movement of a population toward a chemoattractant into stochastic chaos. Those results have been used here to explore the effectiveness of different kinds of noise filters in restoring coherent motion of the cells. An auto-associative neural filter was the best, followed by the extended Kalman filter. The performance of either filter depended on the relative rates of motion of the bacteria and the chemoattractant, and on whether the responses of the cells to fluctuations in the external chemoattractant was non-adaptive or adaptive. The results establish: (a) the validity and usefulness of fractal indexes to characterize noise-affected chemotaxis, (b) the significance of the effect of environmental noise on chemotactic motility, and (c) the effectiveness of a neural filter in rescuing coherent population movement from noise-induced chaos.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Mon, 01 Jul 2013 00:00:00 GMT
       
  • Influence of γ-Radiation on Optical and Electric Properties of
           90Bi2Te3-10Bi2Se3 Doped Films of P-and N-Types Conductivity

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      Authors: IGI Global
      Abstract:
      Authors : Nadir Mamed og. Abdullayev (National Academy of Science, Baku, Azerbaijan), Faig Bakhman og. Naghiyev (Research and Development Center for High Technologies of Ministry of Communications and Information Technologies, Baku, Azerbaijan), Nasrulla Zeynal og Jalilov (National Academy of Science, Baku, Azerbaijan), Nazim Rza og Memmedov (National Academy of Science, Baku, Azerbaijan), Ilaha Telman q. Mamedova (National Academy of Science, Baku, Azerbaijan)
      Volume/Issue: 3/1
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2013010101
      Date Posted: 1/1/2013 12:00:00 AMThere has been investigated the influence of y-radiation on absorption spectra in energy range 1÷6.5 eV and temperature dependence of 90Bi2Te3-10Bi2Se3 film conductivity of p-and n-types conductivity within 1÷5 eV. It is established that '-irradiation of films with intensity '=1.384 rad/sec brings about the formation of temporary lattice defects.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Tue, 01 Jan 2013 00:00:00 GMT
       
  • Preparation of a Uranium Conversion Plant’s Nuclear Waste for Final
           Disposal by Means of Magnetically Assisted Chemical Separation

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      Authors: IGI Global
      Abstract:
      Authors : Ahad Ghaemi (School of Chemical Engineering, Iran University of Science and Technology, Tehran, Iran), Mehdi Maghsudi (Mehdi Maghsudi, Iran University of Science and Technology, Tehran, Iran), Fatemeh Hanifpour (Sharif University of Technology, Tehran, Iran), Mohammad Samadfam (Department of Energy Engineering, Sharif University of Technology, Tehran, Iran)
      Volume/Issue: 3/1
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2013010102
      Date Posted: 1/1/2013 12:00:00 AMUranium is separated from the raffinate of Isfahan’s uranium conversion solvent extraction process by means of solvent coated magnetic nanoparticles. These particles were synthesized via chemical co-precipitation and were analyzed by XRD, TEM and TGA methods. The particles’ surface were modified with D2EHPA and analyzed with FT-IR method. The results revealed that 0.5 M nitric acid and 25% w/w D2EHPA on nanoparticles gives the maximum uranium extraction yield. The raffinate of the solvent extraction plant can be disposed safely after its uranium content reduces to the allowable values.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Tue, 01 Jan 2013 00:00:00 GMT
       
  • Modeling of Inclusion by Genetic Algorithms: Application to the
           Beta-Cyclodextrin and Triphenylphosphine

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      Authors: IGI Global
      Abstract:
      Authors : Reda Mohamed Hamou (Department of Computer Science, Dr. Moulay Tahar University of Saïda, Saïda, Algeria), Abdelmalek Amine (Department of Computer Science, Dr. Moulay Tahar University of Saïda, Saïda, Algeria), Ali Rahmouni (Department of Chemistry, Dr. Moulay Tahar University of Saïda, Saïda, Algeria), Ahmed Chaouki Lokbani (Department of Computer Science, Dr. Moulay Tahar University of Saïda, Saïda, Algeria), Michel Simonet (TIMC Laboratory, Joseph Fourier University of Grenoble, Grenoble, France)
      Volume/Issue: 3/1
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2013010103
      Date Posted: 1/1/2013 12:00:00 AMThe Cyclodextrins are of particular interest and importance in the field of inclusion and the formation of molecular complex. The aim of this work is to search by various techniques, among others: the molecular docking, the inclusion techniques, and complexations (Tail-Thread, Thread-Thread, Tail-Tail) of conformations (geometric parameters) to form inclusion complexes of beta-cyclodextrin with triphenylphosphine using an evolutionary optimization method in this case the Genetic Algorithms. The results are satisfactory. Software was designed to find an elite generation that represents the most stable complexes (minimum energy). This energy has been a determining factor and was chosen as fitness function (fitness) of the genetic algorithm.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Tue, 01 Jan 2013 00:00:00 GMT
       
  • Long Destruction of Structurally Damaged Composite Pipe

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      Authors: IGI Global
      Abstract:
      Authors : Akhundov Mohammed B. (Azerbaijan State Marine Academy & Institute of Mathematics and Mechanics of Azerbaijan-National Academy of Sciences, Baku, Azerbaijan), Sadayev Azber Sh. (Centre of Information Technology, Baku State University, Baku City, Azerbaijan)
      Volume/Issue: 3/1
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2013010104
      Date Posted: 1/1/2013 12:00:00 AMComposite materials represent the important class of anisotropic materials. Unlike the previous works of authors in which estimations of long durability of an anisotropic pipe are given within the bounds of criterion of the destruction being generalization of the first theory of durability on the maximal stretching or compressing strain on the account of the process of damageability, in the given work the estimation of long durability is given within the bounds of the structural criterion of durability offered in work of one of the authors. According to him, destruction of a material is defined by the greatest level of the accumulated volume of damageability on some of proper stress-strain states. A problem in revealing stages of scattered destruction of an anisotropic pipe with the use of the simplified variant of criterion of durability, has been solved in the given work.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Tue, 01 Jan 2013 00:00:00 GMT
       
  • Some Recent Developments on the Synthesis, Chemical Reactivity, and
           Theoretical Studies of Tetroxanes

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      Authors: IGI Global
      Abstract:
      Authors : Nelly L. Jorge (Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Corrientes, Argentina), Alfonso Hernández-Laguna (Instituto Andaluz de Ciencias de la Tierra, Universidad de Granada, Granada, Spain), Eduardo A. Castro (Facultad de Ciencias Exactas, Universidad Nacional de La Plata, La Plata, Argentina)
      Volume/Issue: 3/1
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2013010105
      Date Posted: 1/1/2013 12:00:00 AMThe authors present a review on some recent developments on the synthesis, chemical reactivity and theoretical studies of Tetroxanes analysing their main physical chemistry properties. The authors examine the critical points of the PES of different conformers, and reaction paths at singlet ground state and triplet state of the tetroxane, leader member of the cyclic diperoxide compound family.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Tue, 01 Jan 2013 00:00:00 GMT
       
  • Graphene-Based Sensors for Monitoring Strain: A First-Principles Density
           Functional Theory Analysis

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      Authors: IGI Global
      Abstract:
      Authors : M. Mirnezhad (Department of Mechanical Engineering, University of Guilan, Rasht, Iran), R. Ansari (Department of Mechanical Engineering, University of Guilan, Rasht, Iran), H. Rouhi (Department of Mechanical Engineering, University of Guilan, Rash, Iran), M. Faghihnasiri (Department of Physics, University of Guilan, Rasht, Iran)
      Volume/Issue: 3/1
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2013010106
      Date Posted: 1/1/2013 12:00:00 AMThe application of graphene as a nanosensor in measuring strain through its band structure around the Fermi level is investigated in this paper. The mechanical properties of graphene as well as its electronic structure are determined by using the density functional theory calculations within the framework of generalized gradient approximation. In the case of electronic properties, the simulations are applied for symmetrical and asymmetrical strain distributions in elastic range; also the tight-binding approach is implemented to verify the results. It is indicated that the energy band gap does not change with the symmetrical strain distribution but depend on the asymmetric strain distribution, increasing strain leads to band gap opening around the Fermi level.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Tue, 01 Jan 2013 00:00:00 GMT
       
  • An Efficient Algorithm for Automating Classification of Chemical Reactions
           into Classes in Ugi’s Reaction Scheme

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      Authors: IGI Global
      Abstract:
      Authors : Sanjay Ram (Bengal Engineering and Science University, Shibpur, India), Somnath Pal (Bengal Engineering and Science University, Shibpur, India)
      Volume/Issue: 2/2
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2012070101
      Date Posted: 7/1/2012 12:00:00 AMThere are two approaches for classification of chemical reactions: Model-Driven and Data-Driven. In this paper, the authors develop an efficient algorithm based on a model-driven approach developed by Ugi and co-workers for classification of chemical reactions. The authors’ algorithm takes reaction matrix of a chemical reaction as input and generates its appropriate class as output. Reaction matrices being symmetric, matrix implementation of Ugi’s scheme using upper/lower tri-angular matrix is of O(n2) in terms of space complexity. Time complexity of similar matrix implementation is O(n4), both in worst case as well as in average case. The proposed algorithm uses two fixed size look-up tables in a novel way and requires constant space complexity. Time complexity both in worst and average cases of the algorithm is linear.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Sun, 01 Jul 2012 00:00:00 GMT
       
  • Modelling Liquid Flow Through Carbon Nanotubes

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      Authors: IGI Global
      Abstract:
      Authors : Faig Bakhman Ogli Naghiyev (Ministry of Communications and Information Technologies of Azerbaijan Republic, Azerbaijan)
      Volume/Issue: 2/2
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2012070102
      Date Posted: 7/1/2012 12:00:00 AMIn this paper, the structure of a liquid and character of its flow in carbon nanotube is investigated. A review of the literature and the results of experiments show that the simulation of fluid flow for nanoscale systems should be based on the continuum hypothesis taking into account the quantized character of the liquid in the length scale of intermolecular distances. Consideration of the flow characteristics allowed construction of the analogy of behavior of the liquid in a nanotube with a flow of a viscoplastic Bingham fluid. A model of mass transfer of liquid in a nanotube, based on the possibility of forming an empty interlayer between the moving fluid particles and the particles of the wall of the nanotube, is presented.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Sun, 01 Jul 2012 00:00:00 GMT
       
  • Interactions Between Weighting Scheme and Similarity Coefficient in
           Similarity-Based Virtual Screening

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      Authors: IGI Global
      Abstract:
      Authors : John D. Holliday (University of Sheffield, UK), Peter Willett (University of Sheffield, UK), Hua Xiang (University of Sheffield, UK)
      Volume/Issue: 2/2
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2012070103
      Date Posted: 7/1/2012 12:00:00 AMSimilarity searching is one of the most common methods for ligand-based virtual screening, and is normally carried out using the Tanimoto coefficient with binary fingerprints. However, a recent study has suggested that it may be less appropriate for use with weighted fingerprints in some circumstances. This paper compares the Tanimoto coefficient with other coefficients, and demonstrates that one of these, the cosine coefficient, exhibits a much greater degree of robustness in the face of variations in the nature of the fragment weighting scheme that is being used.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Sun, 01 Jul 2012 00:00:00 GMT
       
  • Retrained Classification of Tyrosinase Inhibitors and “In Silico”
           Potency Estimation by Using Atom-Type Linear Indices: A Powerful Tool for
           Speed up the Discovery of Leads

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      Authors: IGI Global
      Abstract:
      Authors : Gerardo M. Casañola-Martín (Universitat de València, Spain, and Central University of Las Villas, Cuba), Mahmud Tareq Hassan Khan (GenØk – Center for Biosafety, Norway), Huong Le-Thi-Thu (Central University of Las Villas, Cuba), Yovani Marrero-Ponce (Central University of Las Villas, Cuba, and Universitat de València, Spain), Ramón García-Domenech (Universitat de València, Spain), Francisco Torrens (Universitat de València, Spain), Antonio Rescigno (Università di Cagliari, Italy)
      Volume/Issue: 2/2
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2012070104
      Date Posted: 7/1/2012 12:00:00 AMIn this paper, the authors present an effort to increase the applicability domain (AD) by means of retraining models using a database of 701 great dissimilar molecules presenting anti-tyrosinase activity and 728 drugs with other uses. Atom-based linear indices and best subset linear discriminant analysis (LDA) were used to develop individual classification models. Eighteen individual classification-based QSAR models for the tyrosinase inhibitory activity were obtained with global accuracy varying from 88.15-91.60% in the training set and values of Matthews correlation coefficients (C) varying from 0.76-0.82. The external validation set shows globally classifications above 85.99% and 0.72 for C. All individual models were validated and fulfilled by OECD principles. A brief analysis of AD for the training set of 478 compounds and the new active compounds included in the re-training was carried out. Various assembled multiclassifier systems contained eighteen models using different selection criterions were obtained, which provide possibility of select the best strategy for particular problem. The various assembled multiclassifier systems also estimated the potency of active identified compounds. Eighteen validated potency models by OECD principles were used.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Sun, 01 Jul 2012 00:00:00 GMT
       
  • Theoretical Studies on the Structure and Spectroscopic Properties of 2,4-D
           (2,4-Diclorofenoxiacetic Acid)

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      Authors: IGI Global
      Abstract:
      Authors : María G. Andino (Universidad Nacional del Nordeste, Argentina), Mariela I. Profeta (Universidad Nacional del Nordeste, Argentina), Jorge M. Romero (Universidad Nacional del Nordeste, Argentina), Nelly L. Jorge (Universidad Nacional del Nordeste, Argentina), Eduardo A. Castro (Research Institute of Theoretical and Applied Physical-Chemistry (INIFTA), Argentina)
      Volume/Issue: 2/1
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2012010101
      Date Posted: 1/1/2012 12:00:00 AMThe 2,4-dichlorophenoxyacetic acid (2,4-D) is applied to and recovered from the leaf surfaces of garden bean and corn plants. This paper examines the theoretical study of the 2,4-D IR and UV spectra as well as the determination of its optimized molecular structure. Theoretical calculations are performed at the density functional theory (DFT) levels. The different structural and electronic effects determining the molecular stability of the conformers are discussed in a comparative fashion. The optimized geometry was calculated via the B3LYP method with 6-311G(d,p) and 6-311++G(d,p) basis sets and the FT-IR spectra was calculated by the density functional B3LYP method with the 6-311++G(d,p) basis set. The scaled theoretical wavenumbers show good agreement with the experimental values. A detailed interpretation of the infrared spectra of 2,4-D is reported.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Sun, 01 Jan 2012 00:00:00 GMT
       
  • Experimental-Theoretical Method for Defining Physical-Mechanical
           Properties of Polymer Materials with Regard to Change of Their
           Physical-Chemical Properties

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      Authors: IGI Global
      Abstract:
      Authors : Gabil G. Aliyev (Azerbaijan National Academy of Sciences, Azerbaijan)
      Volume/Issue: 2/1
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2012010102
      Date Posted: 1/1/2012 12:00:00 AMIn this paper, an experimental-theoretical method is suggested for defining physical-mechanical characteristics of polymer materials with regard to influence of corrosive liquid media. Experimental dependences of mechanical characteristics on a swelling function are given for a series of polymer materials. One dimensional and three-dimensional linear-elastic models of body deformation with regard to influence of corrosive liquid media are suggested. A new phenomenon, bulging of a polymer strip rigidly fastened by both ends because of swilling forces, is established. The stability criterion is given for a strip made of a polymer material situated under the action of swelling forces only.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Sun, 01 Jan 2012 00:00:00 GMT
       
  • Two-D Analysis of the Thermo-Mechanical Properties of ZrO2-Based
           Composites

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      Authors: IGI Global
      Abstract:
      Authors : Sedigheh Salehi (Katholieke Universiteit Leuven, Belgium), Vasyl Ryukhtin (Helmholtz-Zentrum Berlin for Materials and Energy, Germany), Petr Lukas (Nuclear Physics Institute, Czech Republic), Omer Van der Biest (Katholieke Universiteit Leuven, Belgium), Jef Vleugels (Katholieke Universiteit Leuven, Belgium)
      Volume/Issue: 2/1
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2012010103
      Date Posted: 1/1/2012 12:00:00 AMIn this paper, a fast and efficient tool for predicting a set of physical and mechanical composite properties such as thermal expansion coefficients, thermal and electrical conductivity, stiffness, and thermal residual stress is developed based on the analysis of a representative volume of ZrO2-based composite. Such an analysis allows an engineer to assess the mechanical and physical properties to design an optimum composite composition in terms of advantageous mechanical properties and at the same time a good electrical discharge machining performance. Thermal residual stresses in the constituent phases and thermal and electrical conductivity of ZrO2-based composites are assessed by a Finite Element (FE) model using 2 dimensional SEM micrographs. The FE models are verified by comparing numerically calculated results with experimentally measured data.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Sun, 01 Jan 2012 00:00:00 GMT
       
  • Wavy Motion of Viscous Bubbly Liquid in Tubes of Orthotropic Material

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      Authors: IGI Global
      Abstract:
      Authors : Rafael Yusif Amenzadeh (Baku State University, Azerbaijan), Akperli Reyhan Sayyad (Baku State University, Azerbaijan), Faig Bakhman Ogli Naghiyev (Baku State University, Azerbaijan)
      Volume/Issue: 2/1
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2012010104
      Date Posted: 1/1/2012 12:00:00 AMThis article investigates the pulsating flow of a compressible two-phase bubble of viscous fluid contained in an elastic orthotropicle direct axis tube. In this work, one-dimensional linear equations have been used. It is assumed that the tube is rigidly attached to the certain environment. In the case of finite length the pressure is applied at the end of its faces. In the limited process, relations obtained for a very long tube. Such a description, in a sense generalizes and strengthens the work of this type. In the numerical experiment a semi-infinite tube with flowing water containing small amount of air bubbles is considered. The influence of volume fraction of bubbles on wave characteristics is determined.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Sun, 01 Jan 2012 00:00:00 GMT
       
  • Bundlet Model for Single-Wall Carbon Nanotubes, Nanocones and Nanohorns

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      Authors: IGI Global
      Abstract:
      Authors : Francisco Torrens (Universitat de València, Spain), Gloria Castellano (Universidad Católica de Valencia, Spain)
      Volume/Issue: 2/1
      ISSN: 2155-4110
      EISSN: 2155-4129

      DOI : 10.4018/ijcce.2012010105
      Date Posted: 1/1/2012 12:00:00 AMThis paper discusses the existence of single-wall carbon nanocones (SWNCs), especially nanohorns (SWNHs), in organic solvents in the form of clusters. A theory is developed based on a bundlet model describing their distribution function by size. Phenomena have a unified explanation in bundlet model in which free energy of an SWNC, involved in a cluster, is combined from two components: a volume one, proportional to number of molecules n in a cluster, and a surface one proportional to n1/2. Bundlet model enables describing distribution function of SWNC clusters by size. From purely geometrical differences, bundlet (SWNCs) and droplet (fullerene) models predict different behaviours. The SWNCs of various disclinations are investigated via energetic–structural analyses. Several SWNC’s terminations are studied, which are different among one another because of type of closing structure and arrangement. The packing efficiencies and interaction-energy parameters of SWNCs/SWNHs are intermediate between fullerene and single-wall carbon nanotube (SWNT) clusters; an in-between behaviour is expected. However, the properties of SWNCs, especially SWNHs, are calculated close to SWNTs. The structural asymmetry in the different SWNCs, entirely characterized by their cone angle, distinguishes the properties of some, such as P2.This article is available on IGI Global’s premier research database, InfoSci-Journals. To obtain a copy of this article, click here. For more information about the International Journal of Chemoinformatics and Chemical Engineering (IJCCE) click here.
      PubDate: Sun, 01 Jan 2012 00:00:00 GMT
       
 
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