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International Journal of Chemoinformatics and Chemical Engineering
Number of Followers: 2

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ISSN (Print) 2155-4110 - ISSN (Online) 2155-4129
Published by IGI Global

[147 journals]

The Dispersion Effect of Carbon Nanotubes on the Viscoelastic Properties
of Epoxy by Perez Model
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  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
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  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
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  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
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  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
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  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