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Journal articles on the topic 'Crystal size prediction'

Author: Grafiati

Published: 14 March 2023

Last updated: 31 July 2025

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1

Hirose, Koichiro, Koji Fukudome, Hiroya Mamori, and Makoto Yamamoto. "Three-Dimensional Trajectory and Impingement Simulation of Ice Crystals Considering State Changes on the Rotor Blade of an Axial Fan." Aerospace 11, no. 1 (2023): 2. http://dx.doi.org/10.3390/aerospace11010002.

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Ice crystal icing occurs in jet engine compressors, which can severely degrade jet engine performance. In this study, we developed an ice crystal trajectory simulation, considering the state changes of ice crystals with a forced convection model, indicating a significant difference in impinging ice crystal content on the blade for tiny ice crystals. Then, ice crystal trajectory simulations were performed for the rotor blade of an axial fan to investigate the effects of ice crystal size and relative humidity on collision characteristics. The results indicate that the surrounding air affects the

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2

Соколовский, А. С., М. Н. Лубов, Н. А. Беседина, Ю. В. Трушин та М. В. Дубина. "Кинетическая модель формирования кристаллов белка в капиллярах методом контрдиффузии". Письма в журнал технической физики 44, № 11 (2018): 105. http://dx.doi.org/10.21883/pjtf.2018.11.46203.17068.

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AbstractA kinetic model of crystallization of lysozyme is proposed, and computer calculations of this process are carried out. The conditions for the formation of such crystals are determined. Under these conditions, individual crystals were grown that were suitable for X-ray examination. The developed model enables prediction of the quantity, size, and place of crystal nucleation inside the capillary.

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3

Chen, Dongju, Shupei Li, and Jinwei Fan. "Effect of KDP-Crystal Material Properties on Surface Morphology in Ultra-Precision Fly Cutting." Micromachines 11, no. 9 (2020): 802. http://dx.doi.org/10.3390/mi11090802.

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To study the effect of material properties on the surface morphology of potassium dihydrogen phosphate (KDP) crystals, an ultra-precision fly cutting machine tool with a single-point diamond tool was used to perform a cutting experiment on (100) crystal plane of the KDP crystal. The elastic modulus, shear modulus, hardness, and dislocation of KDP crystals are taken into the cutting force model by introducing the strain gradient plasticity theory. Since the size effect and dynamic response will affect the surface roughness during ultra-precision machining, the surface roughness of workpieces in

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4

Mahmoud, Hanan Ahmed Hosni. "Transfer Learning in Inorganic Compounds’ Crystal Structure Classification." Crystals 13, no. 1 (2023): 87. http://dx.doi.org/10.3390/cryst13010087.

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Deep learning consists of deep convolutional layers and an unsupervised feature selection phase. The feature selection of deep learning on a large size dataset can be employed in correlated prediction models with small size datasets. This methodology is titled deep transfer learning model and enhances prediction model generalization. In this research, we proposed a prediction model for the crystal structure classification of inorganic compounds. Deep learning models in structure classification are usually trained using a large size dataset of 300 K compounds from different quantum compounds da

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Hashino, Tempei, and Gregory J. Tripoli. "The Spectral Ice Habit Prediction System (SHIPS). Part IV: Box Model Simulations of the Habit-Dependent Aggregation Process." Journal of the Atmospheric Sciences 68, no. 6 (2011): 1142–61. http://dx.doi.org/10.1175/2011jas3667.1.

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Abstract The purpose of this paper is to assess the prediction of particle properties of aggregates and particle size distributions with the Spectral Ice Habit Prediction System (SHIPS) and to investigate the effects of crystal habits on aggregation process. Aggregation processes of ice particles are critical to the understanding of precipitation and the radiative signatures of cloud systems. Conventional approaches taken in cloud-resolving models (CRMs) are not ideal to study the effects of crystal habits on aggregation processes because the properties of aggregates have to be assumed beforeh

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6

McDonald, Matthew A., Andreas S. Bommarius, Martha A. Grover, and Ronald W. Rousseau. "Direct Observation of Growth Rate Dispersion in the Enzymatic Reactive Crystallization of Ampicillin." Processes 7, no. 6 (2019): 390. http://dx.doi.org/10.3390/pr7060390.

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Prediction and control of crystal size distributions, a prerequisite for production of consistent crystalline material in the pharmaceutical industry, requires knowledge of potential non-idealities of crystal growth. Ampicillin is one such medicine consumed in crystal form (ampicillin trihydrate). Typically it is assumed that all crystals of the same chemical and geometric type grow at the same rate, however a distribution of growth rates is often observed experimentally. In this study, ampicillin produced enzymatically is crystallized and a distribution of growth rates is observed as individu

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7

Zhang, Yongchun, and Michael F. Doherty. "Simultaneous prediction of crystal shape and size for solution crystallization." AIChE Journal 50, no. 9 (2004): 2101–12. http://dx.doi.org/10.1002/aic.10182.

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8

Xia, Deyu, Ning Li, Pengju Ren, and Xiaodong Wen. "Prediction Of Material Properties By Neural Network Fusing The Atomic Local Environment And Global Description: Applied To Organic Molecules And Crystals." E3S Web of Conferences 267 (2021): 02059. http://dx.doi.org/10.1051/e3sconf/202126702059.

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Machine learning has brought great convenience to material property prediction. However, most existing models can only predict properties of molecules or crystals with specific size, and usually only local atomic environment or molecular global descriptor representation be used as the characteristics of the model, resulting in poor model versatility and cannot be applied to multiple systems. We propose a method that combines the description of the local atomic environment and the overall structure of the molecule, a fusion model consisting of a graph convolutional neural network and a fully co

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9

Tu, Yuhui, Seán B. Leen, and Noel M. Harrison. "A high-fidelity crystal-plasticity finite element methodology for low-cycle fatigue using automatic electron backscatter diffraction scan conversion: Application to hot-rolled cobalt–chromium alloy." Proceedings of the Institution of Mechanical Engineers, Part L: Journal of Materials: Design and Applications 235, no. 8 (2021): 1901–24. http://dx.doi.org/10.1177/14644207211010836.

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The common approach to crystal-plasticity finite element modeling for load-bearing prediction of metallic structures involves the simulation of simplified grain morphology and substructure detail. This paper details a methodology for predicting the structure–property effect of as-manufactured microstructure, including true grain morphology and orientation, on cyclic plasticity, and fatigue crack initiation in biomedical-grade CoCr alloy. The methodology generates high-fidelity crystal-plasticity finite element models, by directly converting measured electron backscatter diffraction metal micro

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10

Dixon, Anthony G., and Robert W. Thompson. "Prediction of the zeolite crystal size distribution in batchwise hydrothermal synthesis." Zeolites 6, no. 3 (1986): 154–60. http://dx.doi.org/10.1016/0144-2449(86)90041-2.

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11

Arsiccio, Andrea, Antonello A. Barresi, and Roberto Pisano. "Prediction of Ice Crystal Size Distribution after Freezing of Pharmaceutical Solutions." Crystal Growth & Design 17, no. 9 (2017): 4573–81. http://dx.doi.org/10.1021/acs.cgd.7b00319.

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12

Sang, Nguyen Duy, and Ha Hoang Quoc Thi. "Prediction of Crystal Size and Microstrain Using Artificial Neural Network From Gaussian Peak Shape Analysis of X-Ray Diffraction Data." World journal of physics 02, no. 01 (2024): 161–72. http://dx.doi.org/10.56439/wjp/2024.1115.

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X-ray diffraction (XRD) is a widely used technique in materials science to determine crystal structure, crystal size and peak shape of crystalline materials. However, the interpretation of XRD data is often challenging due to the complexity of the diffraction patterns and the presence of noise. In this study, we demonstrate the application of artificial neural networks (ANNs) to predict crystal size and peak shape from XRD data using the Gaussian function. ANNs are a powerful machine learning tool that can learn complex relationships between input and output variables. Our results suggest that

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13

Harrington, Jerry Y., Kara Sulia, and Hugh Morrison. "A Method for Adaptive Habit Prediction in Bulk Microphysical Models. Part I: Theoretical Development." Journal of the Atmospheric Sciences 70, no. 2 (2013): 349–64. http://dx.doi.org/10.1175/jas-d-12-040.1.

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Abstract Bulk microphysical schemes use the capacitance model for ice vapor growth in combination with mass–size relationships to determine the evolution of ice water content (IWC) and ice particle maximum dimension in time. These approaches are limited since a single axis length is used, the aspect ratio is usually held constant and mass–size relations have many available coefficients for similar ice types. Fixing the crystal aspect ratio severs the nonlinear link between aspect ratio changes and increased growth rates that occur during crystal growth. A method is presented here for predictin

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14

Gultepe, I., A. J. Heymsfield, P. R. Field, and D. Axisa. "Ice-Phase Precipitation." Meteorological Monographs 58 (January 1, 2017): 6.1–6.36. http://dx.doi.org/10.1175/amsmonographs-d-16-0013.1.

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AbstractIce-phase precipitation occurs at Earth’s surface and may include various types of pristine crystals, rimed crystals, freezing droplets, secondary crystals, aggregates, graupel, hail, or combinations of any of these. Formation of ice-phase precipitation is directly related to environmental and cloud meteorological parameters that include available moisture, temperature, and three-dimensional wind speed and turbulence, as well as processes related to nucleation, cooling rate, and microphysics. Cloud microphysical parameters in the numerical models are resolved based on various processes

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Aleksovska, S., S. C. Nyburg, Lj Pejov та V. M. Petrusevski. "β-K2SO4-Type Isomorphs: Prediction of Structures and Refinement of Rb2CrO4". Acta Crystallographica Section B Structural Science 54, № 2 (1998): 115–20. http://dx.doi.org/10.1107/s010876819701152x.

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The crystal structures of members within a group of isostructural compounds may be successfully predicted. This is demonstrated for the β-K2SO4 group isomorphs with the general formula M 2 XO4, which were chosen as a family of very closely related compounds nearly all with accurately refined crystal structures. The unit-cell parameters and the fractional atomic coordinates are shown to exhibit systematic variations with both cation and anion size, as well as the Mulliken charge on the O atom in the tetrahedral anion. This allows the prediction of the crystal structures of members in the series

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16

Shirai, Y., M. Louhi, S. Palosaari, K. Nakanishi, and R. Matsuno. "Comments on the prediction of ice crystal size distribution in a continuous crystallizer." Chemical Engineering Science 45, no. 4 (1990): 1147–48. http://dx.doi.org/10.1016/0009-2509(90)85039-g.

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17

Morris, Collin, Rodger Henry, and Ahmad Sheikh. "Structure Determination of Difficult to Grow Active Pharmaceutical Ingredients (APIs) using MicroED." Structural Dynamics 12, no. 2_Supplement (2025): A47. https://doi.org/10.1063/4.0000356.

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Structure elucidation of drug substance molecules is critical for the successful discovery and development of new medicines. Knowledge of the molecular structure of a drug substance allows one to assess the robustness, and the associated risk, of a solid form using available structural informatics tools. It also enables comparison to structures generated using Crystal Structure Prediction (CSP) to determine if a more thermodynamically stable solid form exists. Obtaining high-quality diffraction data using either in-house or synchrotron X-ray radiation, however, requires single crystals of suff

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18

D’Orazio, Tommaso, Francesco Asdrubali, Luís Godinho, Matheus Veloso, and Paulo Amado-Mendes. "Experimental and Numerical Analysis of Wooden Sonic Crystals Applied as Noise Barriers." Environments 10, no. 7 (2023): 116. http://dx.doi.org/10.3390/environments10070116.

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Recent research has been developed by different groups towards the development of sonic crystals as noise barriers. The present paper aims to contribute to this research, focusing on the possible application of this technology in practice, and exploring some aspects that may be useful for its further development. One of the objectives of this work is to explore the differences between experimental results obtained under laboratory conditions and numerical results computed with the finite element method (FEM), in 2D and 3D, understanding if different types of simplified models can be of use in

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19

Rahmani, Hamayoon, Mohammad Jawad Hamta, Ibrahim Tawana, and Hussain Aziz. "Studying The Effect of The Manufacturing Process of Heusler Compounds Co2MnZ (Z=Ga, Ge, Si) on its Crystal Order and Magnetic Properties." Jurnal Pendidikan Fisika dan Teknologi 8, no. 2 (2022): 136–45. http://dx.doi.org/10.29303/jpft.v8i2.4084.

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The effect of different manufacturing processes, such as arc melting, mechanical alloying, and baking, on the crystalline and magnetic behavior of Co2MnSi, Co2MnGa, and Co2MnGe compounds was investigated. Samples of Co2MnSi, Co2MnGe, and Co2MnGa compounds were produced using the arc melting method and the effect of mechanical alloying and annealing processes on the manufactured products was investigated. The results showed that the use of different processes during manufacturing leads to different crystalline and magnetic behaviors of the sample. One of these cases is the correlation of the cr

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20

Molthan, Andrew L., and Walter A. Petersen. "Incorporating Ice Crystal Scattering Databases in the Simulation of Millimeter-Wavelength Radar Reflectivity." Journal of Atmospheric and Oceanic Technology 28, no. 3 (2011): 337–51. http://dx.doi.org/10.1175/2010jtecha1511.1.

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Abstract The Canadian CloudSat/Cloud–Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO) Validation Project (C3VP) was designed to acquire aircraft, surface, and satellite observations of particle size distributions during cold season precipitation events for the purposes of validating and improving upon satellite-based retrievals of precipitation and the representation of cloud and precipitation processes within numerical weather prediction schemes. During an intensive observation period on 22 January 2007, an instrumented aircraft measured ice crystal size distributions, i

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21

Morrison, Hugh, and Wojciech W. Grabowski. "An Improved Representation of Rimed Snow and Conversion to Graupel in a Multicomponent Bin Microphysics Scheme." Journal of the Atmospheric Sciences 67, no. 5 (2010): 1337–60. http://dx.doi.org/10.1175/2010jas3250.1.

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Abstract This paper describes the development of a new multicomponent detailed bin ice microphysics scheme that predicts the number concentration of ice as well as the rime mass mixing ratio in each mass bin. This allows for local prediction of the rime mass fraction. In this approach, the ice particle mass size, projected area size, and terminal velocity–size relationships vary as a function of particle mass and rimed mass fraction, based on a simple conceptual model of rime accumulation in the crystal interstices that leads to an increase in particle mass, but not in its maximum size, until

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22

Hashino, Tempei, and Gregory J. Tripoli. "The Spectral Ice Habit Prediction System (SHIPS). Part III: Description of the Ice Particle Model and the Habit-Dependent Aggregation Model." Journal of the Atmospheric Sciences 68, no. 6 (2011): 1125–41. http://dx.doi.org/10.1175/2011jas3666.1.

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Abstract The purpose of this paper is to describe a numerical scheme of the Spectral Ice Habit Prediction System (SHIPS) that simulates the dependency of aggregation process explicitly on crystal habit and size in cloud-resolving models (CRMs). The sizes and shapes of ice crystals are known to modulate the aggregation process, which is a critical part of physical processes leading to precipitation in addition to vapor deposition and riming processes. A problem with conventional formulation of aggregation process in CRMs is that it is not designed to predict the aggregates’ properties based on

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23

Zeng, Fanming, and Yabin Yan. "Artificial Neural Network for the Prediction of Fatigue Life of Microscale Single-Crystal Copper." Crystals 13, no. 3 (2023): 539. http://dx.doi.org/10.3390/cryst13030539.

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Microscale single-crystal copper is widely used in electronics, communications and other fields due to its excellent properties such as high ductility, high toughness and good conductivity. Therefore, it is particularly important to research its fatigue life. In order to explore the influence of size effect, loading frequency and shear strain on the main slip surface on the fatigue life of microscale single-crystal copper based on in situ fatigue experimental data of microscale single-crystal copper, this paper used a BP neural network algorithm to construct a single-crystal copper fatigue lif

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24

WANG, LIFENG, and HAIYAN HU. "SIZE EFFECTS ON EFFECTIVE YOUNG'S MODULUS OF NANO CRYSTAL COPPER WIRES." International Journal of Computational Methods 02, no. 03 (2005): 315–26. http://dx.doi.org/10.1142/s0219876205000508.

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In this paper, a study is made for the size effects on the effective Young's modulus of nano crystal copper wires. On the basis of numerical results of molecular dynamics simulation, the inhomogeneous property of the nano wires is taken into account so that the continuum model of either a rod or a beam is constructed to predict the size dependence of the effective Young's modulus. The comparison with molecular dynamics simulation based on embedded atom method shows that the new rod model enables one to predict the effective Young's modulus as accurately as existing models for the nano wires of

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25

Hashimoto, Hinaka, and Kazuyoshi Ogasawara. "Optimization of First-Principles Calculation Conditions for Ce³⁺ in Perovskite-Type Oxides." ECS Meeting Abstracts MA2023-02, no. 50 (2023): 2470. http://dx.doi.org/10.1149/ma2023-02502470mtgabs.

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The 4f-5d transition of Ce3+ in crystals is used in a variety of optical materials, including scintillators and phosphors. It also has the advantages that the wavelength can be controlled by the coordination environment and that Ce3+ is relatively inexpensive among rare earth elements. For the theoretical design of novel Ce3+-doped phosphors, prediction of 4f-5d transition energy by first-principles molecular orbital calculations using model clusters is effective. In general, increase of the cluster size improves the accuracy of calculations and reduces the difference between the experimental

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Vrban, Ivan, Nenad Bolf, and Josip Budimir Sacher. "Data-Driven Prediction of Crystal Size Metrics Using LSTM Networks and In Situ Microscopy in Seeded Cooling Crystallization." Processes 13, no. 6 (2025): 1860. https://doi.org/10.3390/pr13061860.

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This work presents a data-driven modeling framework for predicting image-derived crystal size metrics in seeded cooling crystallization using Long Short-Term Memory (LSTM) neural networks. The model leverages in situ microscopy data to predict square-weighted D10, D50, D90, and particle counts based solely on seed loading and temperature profiles, without requiring real-time supersaturation measurements. To enhance predictive power, engineered process descriptors—including temperature derivatives and integrals—were incorporated as dynamic features. Experimental validation was performed using c

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Asakuma, Yusuke, Tomonobu Terashima, Takahiro Honda, Kouji Maeda, Hideo Miki, and Keisuke Fukui. "Prediction of Attrited and Fragmented Crystal Size by Micro-hardness Parameters in Suspension-crystallization Processes." Journal of the Society of Powder Technology, Japan 46, no. 10 (2009): 750–55. http://dx.doi.org/10.4164/sptj.46.750.

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28

Wong-Ng, Winnie, Boris Paretzkin, and Edwin R. Fuller. "Crystal Chemistry and Phase Equilibria of the BaO-R2O3-CuO Systems." Advances in X-ray Analysis 33 (1989): 453–65. http://dx.doi.org/10.1154/s0376030800019881.

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AbstractTwo important factors, the progressively decreasing size of the lanthanides, which is known as the lanthanide contraction, as well as the stability of different oxidation states of these elements influence the prediction of compound formation in the Ba-R-Cu-O systems. A systematic investigation of these lanthanide systems and comparison with the Y system has revealed a correlation of the effect of the above factors, in particular the size factor, on the trend of phase formation, solid solution formation and phase compatibility diagrams of the Ba-R-Cu-O systems. For example, it has been

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Zhang, Han, Yumei Chen, and Ji Wang. "Bechmann’s Number for Harmonic Overtones of Thickness-Shear Vibrations of Rotated Y-Cut Quartz Crystal Plates." Coatings 10, no. 7 (2020): 667. http://dx.doi.org/10.3390/coatings10070667.

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A procedure based on approximate solutions of three-dimensional equations of wave propagation is utilized for calculating Bechmann’s number for the harmonic overtones of thickness-shear modes in the rotated Y-cut quartz crystal plates. Bechmann’s number is used for the optimization and improvement of electrodes to yield superior performance in the design of quartz crystal resonators. Originally, Bechmann’s number is found through practical experiences, and analytical results were provided afterward to enable optimal design of novel resonator structures. The outcomes in this study are from a si

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Zhukov, N. D., A. A. Kletsov, D. S. Mosiyash, and V. V. Belyaev. "Modelling of nanocrystals atomic configurations at nuclei formation." Bulletin of State University of Education. Series: Physics and Mathematics, no. 2 (June 13, 2024): 6–18. https://doi.org/10.18384/2949-5067-2024-2-6-18.

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Aim. Study of the model of nucleus-sized nanocrystal and identification of its properties and patterns.Methodology. A model was developed and numerical calculations were carried out on the example of the binary semiconductor GaAs, which showed that during the spontaneous formation of a nanocrystal, the crystal lattice with an elementary cell size of 0.4 – 0.5 nm is formed, which is greater than the length of the bond of both gallium and arsenic atoms when they are possible combined in the molecule (the sum of atomic radii is 0.273 nm) and less than the lattice constant of gallium arsenide (0.5

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Arakawa, Jinta, Koki Hirazumi, Takeshi Uemori, and Yoshito Takemoto. "Prediction of fatigue crack initiation sites on Ti-22V-4Al using crystal plasticity FEM considering polycrystal orientation and crystal grain size." Progress in Engineering Science 2, no. 2 (2025): 100065. https://doi.org/10.1016/j.pes.2025.100065.

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32

Li, T., and Zhu Feng Yue. "A Life Prediction Model for Nickel-Base Single Crystal Superalloy DD3." Key Engineering Materials 261-263 (April 2004): 1123–28. http://dx.doi.org/10.4028/www.scientific.net/kem.261-263.1123.

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The possibility of the life prediction model for nickel-base single crystal blades has been studied. The fatigue-creep (FC) and thermal fatigue-creep (TMFC) as well as creep experiments have been carried out with different hold time of DD3. The hold time and the frequency as well as the temperature range are the main factors influencing on the life. An emphasis has been put on the micro mechanism of the rupture of creep, FC and TMFC. Two main factors are the voiding and degeneration of the material for the creep, FC and TMFC experiments. There are voids in the fracture surfaces, and size of th

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Choudhury, Amitava, Tanmay Konnur, P. P. Chattopadhyay, and Snehanshu Pal. "Structure prediction of multi-principal element alloys using ensemble learning." Engineering Computations 37, no. 3 (2019): 1003–22. http://dx.doi.org/10.1108/ec-04-2019-0151.

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Purpose The purpose of this paper, is to predict the various phases and crystal structure from multi-component alloys. Nowadays, the concept and strategies of the development of multi-principal element alloys (MPEAs) significantly increase the count of the potential candidate of alloy systems, which demand proper screening of large number of alloy systems based on the nature of their phase and structure. Experimentally obtained data linking elemental properties and their resulting phases for MPEAs is profused; hence, there is a strong scope for categorization/classification of MPEAs based on s

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Dolinar, Erica K., James R. Campbell, Jared W. Marquis, Anne E. Garnier, and Bryan M. Karpowicz. "Novel Parameterization of Ice Cloud Effective Diameter from Collocated CALIOP-IIR and CloudSat Retrievals." Journal of Applied Meteorology and Climatology 61, no. 7 (2022): 891–907. http://dx.doi.org/10.1175/jamc-d-21-0163.1.

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Abstract Satellite-based measurements of global ice cloud microphysical properties are sampled to develop a novel set of physical parameterizations, relating to cloud layer temperature and effective diameter De, that can be implemented for two separate applications: in numerical weather prediction models and lidar-based cloud radiative forcing studies. Ice cloud optical properties (i.e., spectral scattering and absorption) are estimated based on the effective size and habit mixture of the cloud particles. Historically, the ice cloud De has been parameterized from aircraft in situ measurements.

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Wei, Qinyan, Bingqian Shi, Fei Wang, Shuoshuo Shao, Liang Zhu, and Xiaoyu Zhao. "Simple and Rapid Preparation of MIL-121 with Small Particles for Lithium Adsorption from Brine." Coatings 11, no. 7 (2021): 854. http://dx.doi.org/10.3390/coatings11070854.

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A novel method to generate an aluminum-based MOF material named as MIL-121 was investigated. MIL-121, [Al(OH)(H2BTEC)·(H2O)]n is a prototypal aluminum MOF with 1,2,4,5-benzenetetracarboxylic acid (BTEC) linkers, which was normally produced by the hydrothermal method. Different from the hydrothermal method, the developed novel method does not involve high temperature and high pressure, instead the MOF material was produced by the traditional cooling crystallization method at ambient pressure and low temperature below 100 °C. The MIL-121 obtained by the novel method possesses the same lithium ad

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van de Streek, Jacco, Kristoffer Johansson, and Xiaozhou Li. "Computational Pharmaceutical Materials Science: Beyond Static Structures." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C1541. http://dx.doi.org/10.1107/s2053273314084587.

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The five Crystal-Structure Prediction (CSP) Blind Tests have shown that molecular-mechanics force fields are not accurate enough for crystal structure prediction[1]. The first--and only--method to successfully predict all four target crystal structures of one of the CSP Blind Tests was dispersion-corrected Density Functional Theory (DFT-D), and this is what we use for our work. However, quantum-mechanical methods (such as DFT-D), are too slow to allow simulations that include the effects of time and temperature, certainly for the size of molecules that are common in pharmaceutical industry. In

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Li, Qing Yun, and Xue Zhong Wang. "Population Balance and CFD Simulation of Particle Aggregation and Growth in a Continuous Confined Jet Mixer for Hydrothermal Synthesis of Nanocrystals." Crystals 11, no. 2 (2021): 144. http://dx.doi.org/10.3390/cryst11020144.

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Population balance and computational fluid dynamics models are built and integrated to carry out a simulation study of the reactive crystallisation process in a confined jet mixer (CJM) for the continuous flow synthesis of TiO2 nanoparticles at a supercritical water condition. In the population balance model, the crystal growth in size is modelled as being due to combined nanocrystal aggregation as well as surface growth. A free molecular model is used to predict the particle aggregation. The performance of the combined aggregation and surface growth models is compared with models that only co

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Dong, Yafei, Shutian Xuanyuan, Chuang Xie, Ying Sun, Xiaomeng Zhou, and Yuanhang Wang. "Neural Network-Based Kinetic Model for Antisolvent Crystallization of Benzophenone: Construction, Validation, and Mechanistic Interpretation." Crystals 15, no. 5 (2025): 464. https://doi.org/10.3390/cryst15050464.

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The emergence of artificial neural networks and the widespread application of process analytical technology (PAT) have founded a robust foundation for neural network applications in crystallization research. This study investigated benzophenone antisolvent crystallization kinetics through online monitoring of the crystallization process via PAT tools and kinetics fitting via neural networks. The antisolvent crystallization process was simulated by integrating network-based kinetics with population balance. The findings suggest that benzophenone exhibits size-independent growth in water–methano

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Peng, Xiang-Long, Gan-Yun Huang, and Swantje Bargmann. "Gradient Crystal Plasticity: A Grain Boundary Model for Slip Transmission." Materials 12, no. 22 (2019): 3761. http://dx.doi.org/10.3390/ma12223761.

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Interaction between dislocations and grain boundaries (GBs) in the forms of dislocation absorption, emission, and slip transmission at GBs significantly affects size-dependent plasticity in fine-grained polycrystals. Thus, it is vital to consider those GB mechanisms in continuum plasticity theories. In the present paper, a new GB model is proposed by considering slip transmission at GBs within the framework of gradient polycrystal plasticity. The GB model consists of the GB kinematic relations and governing equations for slip transmission, by which the influence of geometric factors including

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Hashino, T., and G. J. Tripoli. "The Spectral Ice Habit Prediction System (SHIPS). Part I: Model Description and Simulation of the Vapor Deposition Process." Journal of the Atmospheric Sciences 64, no. 7 (2007): 2210–37. http://dx.doi.org/10.1175/jas3963.1.

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Abstract This paper describes the Spectral Ice Habit Prediction System (SHIPS), which represents a continuous-property approach to microphysics simulation in an Eulerian cloud-resolving model (CRM). A two-moment hybrid-bin method is adopted to predict the solid hydrometeor distribution, where the distribution is divided into the mass bins with a simple mass distribution inside each bin. Each bin is characterized by a single representative ice crystal habit and the type of solid hydrometeor. These characteristics are diagnosed based on a series of particle property variables (PPVs) of solid hyd

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Yue, Qing, K. N. Liou, S. C. Ou, B. H. Kahn, P. Yang, and G. G. Mace. "Interpretation of AIRS Data in Thin Cirrus Atmospheres Based on a Fast Radiative Transfer Model." Journal of the Atmospheric Sciences 64, no. 11 (2007): 3827–42. http://dx.doi.org/10.1175/2007jas2043.1.

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Abstract A thin cirrus cloud thermal infrared radiative transfer model has been developed for application to cloudy satellite data assimilation. This radiation model was constructed by combining the Optical Path Transmittance (OPTRAN) model, developed for the speedy calculation of transmittances in clear atmospheres, and a thin cirrus cloud parameterization using a number of observed ice crystal size and shape distributions. Numerical simulations show that cirrus cloudy radiances in the 800–1130-cm−1 thermal infrared window are sufficiently sensitive to variations in cirrus optical depth and i

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Huo, Yan, and Diyuan Guan. "Size measurement and prediction for L-glutamic acid crystal growth during stirred crystallization based on imaging analysis." Mathematical Biosciences and Engineering 18, no. 2 (2021): 1864–78. http://dx.doi.org/10.3934/mbe.2021097.

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Zhang, Wei, Fengzhen Zhang, Liping Ma, Jie Yang, Jing Yang, and Huaping Xiang. "Prediction of the Crystal Size Distribution for Reactive Crystallization of Barium Carbonate under Growth and Nucleation Mechanisms." Crystal Growth & Design 19, no. 7 (2019): 3616–25. http://dx.doi.org/10.1021/acs.cgd.8b01067.

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Ward, Michael D. "Directing the Assembly of Molecular Crystals." MRS Bulletin 30, no. 10 (2005): 705–12. http://dx.doi.org/10.1557/mrs2005.206.

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AbstractCrystalline materials made from molecular components can possess useful properties that can be tailored through judicious selection of their molecular building blocks.The utility of these materials, however, depends on molecular packing in the crystal lattice as well as the properties of the individual molecules themselves. Consequently, further advances hinge on our ability to manipulate solid-state structure in a rational and systematic manner. Although computational prediction of crystal structure remains elusive, empirical guidelines for assembling molecules into preordained crysta

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Price, Sarah. "Interpreting computed crystal energy landscapes for pharmaceutical molecules." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C1615. http://dx.doi.org/10.1107/s2053273314083843.

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Crystal Structure Prediction (CSP) algorithms aim to generate the thermodynamically feasible crystal structures of a molecule from the chemical diagram, ranking their relative stability by a necessarily approximate estimate of the crystal energy. Such calculations are becoming feasible for molecules of a size and flexibility of small molecule pharmaceuticals. Contrasting the crystal energy landscape, the computer generated structures that are thermodynamically plausible as polymorphs, with the results of experimental polymorph screening, shows that CSP studies are not limited to being a search

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Liu, Li, Ramesh Paudel, Yong Liu, Xiao-Liang Zhao, and Jing-Chuan Zhu. "Theoretical and Experimental Studies of the Structural, Phase Stability and Elastic Properties of AlCrTiFeNi Multi-Principle Element Alloy." Materials 13, no. 19 (2020): 4353. http://dx.doi.org/10.3390/ma13194353.

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The fundamental challenge for creating the crystal structure model used in a multi-principle element design is the ideal combination of atom components, structural stability, and deformation behavior. However, most of the multi-principle element alloys contain expensive metallic and rare earth elements, which could limit their applicability. Here, a novel design of low-cost AlCrTiFeNi multi-principle element alloy is presented to study the relationship of structure, deformation behavior, and micro-mechanism. This structured prediction of single-phase AlCrTiFeNi by the atomic-size difference, m

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Li, Ling, Lu Ming Shen, and Gwénaëlle Proust. "Crystal Plasticity Finite Element Simulations of Polycrystalline Aluminium Alloy under Cyclic Loading." Advanced Materials Research 891-892 (March 2014): 1609–14. http://dx.doi.org/10.4028/www.scientific.net/amr.891-892.1609.

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A three-dimensional crystal plasticity (CP) finite element model is developed to reproduce the grain level stress concentration and deformation of polycrystalline aluminium alloy 7075 (AA7075) during fatigue experiments. The grains contained in the model possess the same size and crystallographic orientations obtained from electron back-scatter diffraction experiments. A modified CP constitutive model, which considers the backstress evolution, is employed to describe the mechanical behaviour of AA7075 under cyclic loading. A round-notched specimen from a fatigue test is simulated using the pro

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Zhang, Qinmin, Xiaomin Huang, Ran Guo, and Dongyu Chen. "Thermal Creep Behavior and Creep Crystallization of Al-Mg-Si Aluminum Alloys." Materials 15, no. 22 (2022): 8117. http://dx.doi.org/10.3390/ma15228117.

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The experimental temperature is 613.15~763.15 K, and the strain rate is 0.01~10 s−1. The hot compression creep test of the 6082-T6 aluminum alloy sample is carried out by Gleeble-3500 hot compression simulation compressor, and its creep behavior is studied by scanning electron microscope. The results show that the DRX crystal has an irregular shape and that content of the Mg phase, Si phase, and Mn phase in the crystal are the main factors to change the color of DRX crystal. Temperature and strain rate are important factors affecting dynamic recrystallization. Reducing temperature and increasi

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Kálmán, Alajos, László Fábián, Gyula Argay, Gábor Bernáth, and Zsuzsanna Gyarmati. "Novel, predicted patterns of supramolecular self-assembly, afforded by tetrameric R_4^4(12) rings of C 2 symmetry in the crystal structures of 2-hydroxy-1-cyclopentanecarboxylic acid, 2-hydroxy-1-cyclohexanecarboxylic acid and 2-hydroxy-1-cycloheptanecarboxylic acid." Acta Crystallographica Section B Structural Science 58, no. 3 (2002): 494–501. http://dx.doi.org/10.1107/s0108768102001854.

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Determination of the crystal structures of the homologous (1R*,2R*)-trans-2-hydroxy-1-cyclopentanecarboxylic acid (5T), (1R*,2S*)-cis-2-hydroxy-1-cyclohexanecarboxylic acid (6C) and (1R*,2S*)-cis-2-hydroxy-1-cycloheptanecarboxylic acid (7C) proved a predicted pattern of supramolecular close packing. The prediction was based on the common features observed in the crystal structures of six related 2-hydroxy-1-cyclopentanecarboxylic acids and analogous carboxamides [Kálmán et al. (2001). Acta Cryst. B57, 539–550]. This pattern is characterized by tetrameric R_4^4(12) rings of C 2 symmetry formed

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Mansmann, Ulrich Robert, Ruediger Paul Laubender, Ute Sartorius, Clemens Albrecht Giessen, Anno Graser, and Volker Heinemann. "Improved early prediction of individual prognosis for patients with mCRC: Joint modeling of tumor shrinkage with volume data for PFS and OS." Journal of Clinical Oncology 30, no. 15_suppl (2012): 3603. http://dx.doi.org/10.1200/jco.2012.30.15_suppl.3603.

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3603 Background: Piessevaux et al. (ESMO 2010) proposed a decrease in RECIST-based tumor size of 20% at week 8 following 1st-line therapy for mCRC as a predictor of clinical outcome (PFS and OS). We expanded upon this idea (ASCO GI 2012). A tumor volume algorithm was developed providing a better approximation to true tumor volume by using both the longest and the longest orthogonal diameters of a target lesion. In this study we compare the quality of early prediction-based individual patient prognosis based on tumor change according to either RECIST or the tumor volume algorithm. Methods: The

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