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: 8)
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: 3)
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: 168)
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: 161)
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: 2)
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: 321)
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
Journal of Applied Crystallography
Journal Prestige (SJR): 1.635
Citation Impact (citeScore): 3
Number of Followers: 7  
 
  Hybrid Journal Hybrid journal (It can contain Open Access articles)
ISSN (Print) 0021-8898 - ISSN (Online) 1600-5767
Published by IUCr Homepage  [10 journals]
  • A multipurpose laboratory diffractometer for operando powder X-ray
           diffraction investigations of energy materials

    • Free pre-print version: Loading...

      Authors: Geßwein; H., Stüble, P., Weber, D., Binder, J.R., Mönig, R.
      Abstract: Laboratory X-ray diffractometers are among the most widespread instruments in research laboratories around the world and are commercially available in different configurations and setups from various manufacturers. Advances in detector technology and X-ray sources push the data quality of in-house diffractometers and enable the collection of time-resolved scattering data during operando experiments. Here, the design and installation of a custom-built multipurpose laboratory diffractometer for the crystallographic characterization of battery materials are reported. The instrument is based on a Huber six-circle diffractometer equipped with a molybdenum microfocus rotating anode with 2D collimated parallel-beam X-ray optics and an optional two-bounce crystal monochromator. Scattered X-rays are detected with a hybrid single-photon-counting area detector (PILATUS 300K-W). An overview of the different diffraction setups together with the main features of the beam characteristics is given. Example case studies illustrate the flexibility of the research instrument for time-resolved operando powder X-ray diffraction experiments as well as the possibility to collect higher-resolution data suitable for diffraction line-profile analysis.
      Keywords: powder X-ray diffraction; instrumentation; operando; energy materials; diffractometers; area detectors
      Citation: urn:issn:1600-5767
      PubDate: 2022-05-16
      DOI: 10.1107/S1600576722003089
      Issue No: Vol. 55, No. 3 (2022)
       
  • Proving the correctness of the algorithm for building a crystallographic
           space group

    • Free pre-print version: Loading...

      Authors: Petrauskas; K., Merkys, A., Vaitkus, A., Laibinis, L., Gražulis, S.
      Abstract: An application of formal verification (using the proof assistant Isabelle/HOL) for ensuring the correctness of scientific data processing software in the crystallographic domain is presented. The proposed process consists of writing a pseudocode that describes an algorithm in a succinct but mathematically unambiguous way, then formulating or reusing necessary Isabelle theories and proving algorithm properties within these theories, and finally implementing the algorithm in a practical programming language. Both the formal proof and the semi-formal algorithm analysis are demonstrated on an example of a simple but important algorithm (widely used in crystallographic computing) that reconstructs a space-group operator list from a subset of symmetry operators. The cod-tools software package that implements the verified algorithm is also presented. On the basis of the reported results, it is argued that broader application of formal methods (e.g. formal verification of algorithm correctness) allows developers to improve the reliability of scientific software. Moreover, the formalized (within the proof assistant) domain-specific theory can be reused and gradually extended, thus continuously increasing the automation level of formal algorithm verification.
      Keywords: space-group derivation; crystallographic algorithms; formal verification; theorem proving; Isabelle/HOL
      Citation: urn:issn:1600-5767
      PubDate: 2022-05-16
      DOI: 10.1107/S1600576722003107
      Issue No: Vol. 55, No. 3 (2022)
       
  • Bragg coherent diffraction imaging of single 20 nm Pt particles at the
           ID01-EBS beamline of ESRF

    • Free pre-print version: Loading...

      Authors: Richard; M.-I., Labat, S., Dupraz, M., Li, N., Bellec, E., Boesecke, P., Djazouli, H., Eymery, J., Thomas, O., Schülli, T.U., Santala, M.K., Leake, S.J.
      Abstract: Electronic or catalytic properties can be modified at the nanoscale level. Engineering efficient and specific nanomaterials requires the ability to study their complex structure–property relationships. Here, Bragg coherent diffraction imaging was used to measure the three-dimensional shape and strain of platinum nanoparticles with a diameter smaller than 30 nm, i.e. significantly smaller than any previous study. This was made possible by the realization of the Extremely Brilliant Source of ESRF, The European Synchrotron. This work demonstrates the feasibility of imaging the complex structure of very small particles in three dimensions and paves the way towards the observation of realistic catalytic particles.
      Keywords: Bragg coherent diffraction imaging; Extremely Brilliant Source; structure; Pt particles; three-dimensional; nanoscale
      Citation: urn:issn:1600-5767
      PubDate: 2022-05-16
      DOI: 10.1107/S1600576722002886
      Issue No: Vol. 55, No. 3 (2022)
       
  • Robustness test of the spacegroupMining model for determining space groups
           from atomic pair distribution function data

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      Authors: Lan; L., Liu, C.-H., Du, Q., Billinge, S. J. L.
      Abstract: Machine learning models based on convolutional neural networks have been used for predicting space groups of crystal structures from their atomic pair distribution function (PDF). However, the PDFs used to train the model are calculated using a fixed set of parameters that reflect specific experimental conditions, and the accuracy of the model when given PDFs generated with different choices of these parameters is unknown. In this work, the results of the top-1 accuracy and top-6 accuracy are robust when applied to PDFs of different choices of experimental parameters rmax, Qmax, Qdamp and atomic displacement parameters.
      Keywords: robustness testing; machine learning; data mining; space groups; pair distribution functions
      Citation: urn:issn:1600-5767
      PubDate: 2022-05-16
      DOI: 10.1107/S1600576722002990
      Issue No: Vol. 55, No. 3 (2022)
       
  • Towards kilohertz synchrotron coherent diffractive imaging

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      Authors: Hinsley; G.N., Kewish, C.M., van Riessen, G.A.
      Abstract: X-ray coherent diffractive imaging (CDI) techniques have been applied with widespread impact to study nanoscale material properties. New fast framing detectors may reveal dynamics that occur at millisecond timescales. This work demonstrates by simulation that kilohertz synchrotron CDI is possible, by making use of redundant information from static parts of the image field. Reconstruction ambiguities are strongly suppressed by applying a spatiotemporal constraint, obviating the need for slower methods of introducing diversity such as ptychography. The relationship between image fidelity and time resolution is investigated and shows that dynamics an order of magnitude faster can be reconstructed, compared with conventional CDI.
      Keywords: coherent diffractive imaging; coherent X-ray imaging; kHz X-ray imaging; nanoscale dynamics; phase retrieval
      Citation: urn:issn:1600-5767
      PubDate: 2022-05-08
      DOI: 10.1107/S1600576722003466
      Issue No: Vol. 55, No. 3 (2022)
       
  • Structure refinement, microstrains and crystallite sizes of
           Mg-Ni-phyllosilicate nanoscroll powders

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      Authors: Levin; A., Khrapova, E., Kozlov, D., Krasilin, A., Gusarov, V.
      Abstract: The morphology and structure of (NixMg1−x)3Si2O5(OH)4 synthetic phyllosilicate nanoscrolls have been studied by means of electron microscopy and X-ray powder diffraction. Scrolling of phyllosilicate layers originates from size differences between octahedral and tetrahedral sheets. This strain-energy-driven process raises a number of questions, including the preferred direction of scrolling (along the a or b axis) and the presence of residual microstrain. In order to clarify these points, the structure of (NixMg1−x)3Si2O5(OH)4 phyllosilicates (x = 0, 0.33, 0.5, 0.67, 1) was first described by a monoclinic Cc (9) unit cell, whose parameters decrease with increasing Ni concentration. The Williamson–Hall plots constructed for x = 0 and 0.67 reveal the absence of microstrain, which suggests that scrolling is an effective means of stress relaxation. The sizes of the crystallites were determined by using Rietveld refinement with predefined needle-like models and fundamental parameter fitting with crystallites of arbitrary form. Both approaches show qualitative and quantitative correlation, in terms of aspect ratio, with electron microscopy data. At the same time, the phyllosilicates studied do not demonstrate one preferred direction of scrolling: instead, there might be a mixture of chirality vectors codirected with the a or b axis, with the proportion altering with Ni concentration.
      Keywords: chrysotile; Rietveld refinement; nanocrystallites; transmission electron microscopy (TEM); X-ray diffraction (XRD)
      Citation: urn:issn:1600-5767
      PubDate: 2022-05-08
      DOI: 10.1107/S1600576722003594
      Issue No: Vol. 55, No. 3 (2022)
       
  • DISEMM: a tool for the investigation of elasto-plastic behaviour on
           polycrystalline samples using X-ray and neutron diffraction

    • Free pre-print version: Loading...

      Authors: Heldmann; A., Hofmann, M., Hoelzel, M.
      Abstract: The software DISEMM is designed to analyse diffraction data from in situ loading experiments on polycrystalline samples for the determination of single-crystal elastic constants (SECs) and elasto-plastic self-consistent (EPSC) modelling of lattice strains. The SECs can be obtained from powder-diffraction elastic constants using a variety of grain-to-grain interaction models, namely Voigt, Reuss, Hill, Kröner, de Wit and Matthies approaches. The texture of the polycrystalline sample can be taken into account using the orientation distribution function of the grains. For the analysis of two-phase materials, an approach was implemented to calculate the stress transfer between the phases and its impact on the apparent elastic properties. The calculated SECs can then be used as input into the EPSC model, which allows the user to predict the elasto-plastic behaviour for comparison with experimental lattice strain data and to investigate the activation of individual slip systems. For this purpose, critical resolved shear stresses and hardening parameters are adapted iteratively.
      Keywords: single-crystal elastic constants; elasto-plastic self-consistent (EPSC) modelling; DISEMM; mechanical modelling
      Citation: urn:issn:1600-5767
      PubDate: 2022-05-08
      DOI: 10.1107/S1600576722003314
      Issue No: Vol. 55, No. 3 (2022)
       
  • Model2SAS: software for small-angle scattering data calculation from
           custom shapes

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      Authors: Li; M., Yin, P.
      Abstract: To meet the challenges in resolving the complex morphologies of emergent nanoparticles, a program with a user-friendly graphical user interface has been developed for calculating small-angle scattering curves from custom shapes. The software allows STL-format 3D models, models defined by mathematical functions or combinations of the two as initial input. As a transitional stage, lattice models are generated and the orientation-averaged small-angle scattering data can be calculated using typical spherical harmonics expansion. The validity of the protocol is verified by demonstration models with Protein Data Bank structures and known scattering functions. The software is applied to successfully calculate the scattering curves of a porous spherical shell model where traditional mathematical derivation fails.
      Keywords: small-angle scattering; custom shapes; three-dimensional models; computer programs
      Citation: urn:issn:1600-5767
      PubDate: 2022-05-08
      DOI: 10.1107/S1600576722003600
      Issue No: Vol. 55, No. 3 (2022)
       
  • Lower uncertainty bounds of diffraction-based nanoparticle sizes

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      Authors: Noyan; İ.C., Öztürk, H.
      Abstract: A self-consistent analysis is reported of traditional diffraction-based particle size determination techniques applied to synthetic diffraction profiles generated with the Patterson approach. The results show that dimensions obtained from traditional techniques utilizing peak fitting or Fourier analysis for single-crystal nanoparticles have best-case error bounds of around 5%. For arbitrarily shaped particles, lower error magnitudes are possible only if the zeroes of the thickness fringes are used. The errors for sizes obtained by integral-breadth- and Fourier-decomposition-based techniques depend on the shape of the diffracting domains. In the case of integral-breadth analysis, crystal shapes which scatter more intensity into the central peak of the rocking curve have lower size errors. For Fourier-decomposition analysis, crystals which have non-uniform distributions of chord lengths exhibit nonlinearities in the initial ranges of the normalized Fourier cosine coefficient versus column length ( AL versus L) plots, even when the entire rocking curve is used in the decomposition. It is recommended that, in routine analysis, all domain size determination techniques should be applied to all reflections in a diffraction pattern. If there is significant divergence among these results, the `average particle size(s)' obtained might not be reliable.
      Keywords: diffraction; particle size determination; Scherrer approach; integral breadth; Fourier analysis
      Citation: urn:issn:1600-5767
      PubDate: 2022-04-29
      DOI: 10.1107/S1600576722002564
      Issue No: Vol. 55, No. 3 (2022)
       
  • Experimental and simulation study on hydrogen-bond-induced crystallization
           of spherical ammonium dinitramide

    • Free pre-print version: Loading...

      Authors: Li; J., Gong, L., Lan, Y., Zeng, T., Li, D., Li, J., Yang, R.
      Abstract: The effects of hydrogen bonding between solvents (ethanol, ethanol–acetone and ethanol–ethyl acetate) and ammonium dinitramide (ADN) crystal faces on the morphology of ADN are studied experimentally and by molecular dynamics (MD) simulation. Scanning electron microscopy shows that ADN recrystallized from ethanol, ethanol–acetone and ethanol–ethyl acetate takes the form of a slice, a sheet aggregate and a sphere, respectively. The MD results show that the order of the standard deviation (Edev) of the hydrogen-bonding energy (Eb) in the three solvent systems is as follows: ethanol > ethanol–acetone > ethanol–ethyl acetate. The larger the Edev, the larger the difference of each crystal plane size. The radial distribution function reveals that the carbonyl group of ethyl acetate promotes hydrogen-bond formation between O atoms in the nitro groups of ADN and H atoms in ethanol; meanwhile the O atom in the C—O bond of ethyl acetate forms a hydrogen bond with an H atom in ADN. Therefore, the Edev of each crystal face is further lowered, and finally a spherical ADN is obtained.
      Keywords: ammonium dinitramide; solvents; morphology; molecular dynamics
      Citation: urn:issn:1600-5767
      PubDate: 2022-04-29
      DOI: 10.1107/S1600576722003077
      Issue No: Vol. 55, No. 3 (2022)
       
  • CELLOPT: improved unit-cell parameters for electron diffraction data of
           small-molecule crystals

    • Free pre-print version: Loading...

      Authors: Gruene; T., Clabbers, M.T.B., Luebben, J., Chin, J.M., Reithofer, M.R., Stowasser, F., Alker, A.M.
      Abstract: Electron diffraction enables structure determination of organic small molecules using crystals that are too small for conventional X-ray crystallography. However, because of uncertainties in the experimental parameters, notably the detector distance, the unit-cell parameters and the geometry of the structural models are typically less accurate and precise compared with results obtained by X-ray diffraction. Here, an iterative procedure to optimize the unit-cell parameters obtained from electron diffraction using idealized restraints is proposed. The cell optimization routine has been implemented as part of the structure refinement, and a gradual improvement in lattice parameters and data quality is demonstrated. It is shown that cell optimization, optionally combined with geometrical corrections for any apparent detector distortions, benefits refinement of electron diffraction data in small-molecule crystallography and leads to more accurate structural models.
      Keywords: electron diffraction; precision of unit-cell parameters; crystal structure determination; compensation for experimental and instrumental errors
      Citation: urn:issn:1600-5767
      PubDate: 2022-04-29
      DOI: 10.1107/S160057672200276X
      Issue No: Vol. 55, No. 3 (2022)
       
  • 3D-printed equipment to decouple (powder) X-ray diffraction sample
           preparation and measurement

    • Free pre-print version: Loading...

      Authors: Fuß; F., Rieckert, M., Steinhauer, S., Liesegang, M., Thiele, G.
      Abstract: An alternative storage method to separate sample preparation from single-crystal and powder X-ray diffraction measurements at home source diffractometers is described. For single crystals, a setup is presented which allows storage of preselected crystals under cryogenic and ambient temperatures. For powders, a disposable sample holder is introduced. The method is suitable for the storage of air- and moisture-sensitive samples. Equipment made of biodegradable polylactic acid is produced by 3D printing and can be adapted to individual needs. As 3D printers are widely available at research institutions nowadays, models of the presented equipment are provided for the reader to allow easy reproduction.
      Keywords: 3D printing; cryo-storage; single crystals; powders; diffraction; home sources
      Citation: urn:issn:1600-5767
      PubDate: 2022-04-29
      DOI: 10.1107/S160057672200293X
      Issue No: Vol. 55, No. 3 (2022)
       
  • Classification of diffraction patterns using a convolutional neural
           network in single-particle-imaging experiments performed at X-ray
           free-electron lasers

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      Authors: Assalauova; D., Ignatenko, A., Isensee, F., Trofimova, D., Vartanyants, I.A.
      Abstract: Single particle imaging (SPI) at X-ray free-electron lasers is particularly well suited to determining the 3D structure of particles at room temperature. For a successful reconstruction, diffraction patterns originating from a single hit must be isolated from a large number of acquired patterns. It is proposed that this task could be formulated as an image-classification problem and solved using convolutional neural network (CNN) architectures. Two CNN configurations are developed: one that maximizes the F1 score and one that emphasizes high recall. The CNNs are also combined with expectation-maximization (EM) selection as well as size filtering. It is observed that the CNN selections have lower contrast in power spectral density functions relative to the EM selection used in previous work. However, the reconstruction of the CNN-based selections gives similar results. Introducing CNNs into SPI experiments allows the reconstruction pipeline to be streamlined, enables researchers to classify patterns on the fly, and, as a consequence, enables them to tightly control the duration of their experiments. Incorporating non-standard artificial-intelligence-based solutions into an existing SPI analysis workflow may be beneficial for the future development of SPI experiments.
      Keywords: convolutional neural networks; single-particle imaging; classification of diffraction patterns; X-ray free-electron lasers
      Citation: urn:issn:1600-5767
      PubDate: 2022-04-22
      DOI: 10.1107/S1600576722002667
      Issue No: Vol. 55, No. 3 (2022)
       
  • Determination of the specific surface of a granular porous material by the
           USAXS–SAXS intensity of a loosely packed powder sample

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      Authors: Ciccariello; S.
      Abstract: Developing an earlier suggestion by Spalla, Lyonnard & Testard [J. Appl. Cryst. (2003), 36, 338–347], it is shown that the porosity and the specific surface of a porous material can be determined by the small- and ultra-small-angle X-ray scattering (SAXS and USAXS, respectively) intensity of a sample made up of loosely packed and rather large grains of the material, provided the Porod plot of the intensity shows two plateaux within the range of the explored scattering vectors. To this end, it is necessary to consider the system geometrically as formed by three phases: the bulk matter, the macropores and the micropores.
      Keywords: small-angle X-ray scattering; ultra-small-angle X-ray scattering; SAXS and USAXS theory; three-phase systems; specific interphase surface area; porosity; amorphous materials; powder systems
      Citation: urn:issn:1600-5767
      PubDate: 2022-04-22
      DOI: 10.1107/S1600576722002710
      Issue No: Vol. 55, No. 3 (2022)
       
  • Efficiency enhancement in scintillation detectors by changing the
           valence-band electron density and crystal structure of the scintillation
           material

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      Authors: Couch; C., Halliwell, E., Begum, R., Ali, G., Khan, T., Maqbool, M.
      Abstract: Scintillation detectors are commonly used for detecting radiation in various situations. NaI:Tl, CsI:Tl, BaF2 and CaF2:Eu are a few compounds that act as scintillation crystals for these detectors. The efficiency of a scintillation detector is one of the most important factors in improving the detector's performance. The present work shows that the efficiency of a scintillation detector can be increased by increasing the valence-band electron density as a result of changing the crystal structure of the scintillating material. This will enhance the image quality of all imaging techniques based upon scintillation detectors. The results reveal that by changing the structure of the crystal from simple cubic to body-centered cubic or face-centered cubic the efficiency of the detector increases. The packing of more atoms into the crystal increases the number of atoms per unit cell and the density of the crystal. It is also observed that the increase in the number of atoms per unit cell and the density of the crystal will equally increase the efficiency of the detector. The additional atoms from changing the crystal structure contribute more valence-band electrons, which allows for a higher chance of interaction between the incoming radiation and the valence-band electrons to absorb more radiation energy.
      Keywords: scintillation detectors; image quality; crystal structure; valence bands; efficiency
      Citation: urn:issn:1600-5767
      PubDate: 2022-04-22
      DOI: 10.1107/S160057672200005X
      Issue No: Vol. 55, No. 3 (2022)
       
  • Scipion-ED: a graphical user interface for batch processing and analysis
           of 3D ED/MicroED data

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      Authors: Bengtsson; V.E.G., Pacoste, L., Rosa-Trevin, J.M. de la, Hofer, G., Zou, X., Xu, H.
      Abstract: Three-dimensional electron diffraction (3D ED)/microcrystal electron diffraction (MicroED) techniques are gaining in popularity. However, the data processing often does not fit existing graphical user interface software, instead requiring the use of the terminal or scripting. Scipion-ED, described in this article, provides a graphical user interface and extendable framework for processing of 3D ED/MicroED data. An illustrative project is described, in which multiple 3D ED/MicroED data sets collected on tetragonal lysozyme were processed with DIALS through the Scipion-ED interface. The ability to resolve unmodelled features in the electrostatic potential map was compared between three strategies for merging data sets.
      Keywords: electron diffraction; 3D ED; MicroED; data processing; computer programs
      Citation: urn:issn:1600-5767
      PubDate: 2022-04-22
      DOI: 10.1107/S1600576722002758
      Issue No: Vol. 55, No. 3 (2022)
       
 
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