Prediction of crystal morphology of 1,3,5-triamino-2,4,6-trinitrobenzene in dimethyl sulfoxide via modified attachment energy modeling and its experimental validation

2016 ◽  
Vol 634 (1) ◽  
pp. 97-103
Author(s):  
Jian Liu ◽  
Jie Sun ◽  
Haobing Zhang ◽  
Yushi Wen
Keyword(s):  
Dimethyl Sulfoxide ◽  
Experimental Validation ◽  
Crystal Morphology ◽  
Energy Modeling ◽  
Attachment Energy

scholarly journals Energy Modeling and Experimental Validation of Four-Wheel Mecanum Mobile Robots for Energy-Optimal Motion Control

Symmetry ◽  
2019 ◽  
Vol 11 (11) ◽  
pp. 1372
Author(s):  
Liang Zhang ◽  
Jongwon Kim ◽  
Jie Sun
Keyword(s):  
Power Consumption ◽  
Mobile Robots ◽  
Motion Control ◽  
Prediction Accuracy ◽  
Experimental Validation ◽  
Control Method ◽  
Energy Modeling ◽  
Optimal Motion ◽  
Consumption Model ◽  
Mecanum Wheel

Four-wheel Mecanum mobile robots (FWMRs) are widely used in transportation because of their omnidirectional mobility. However, the FWMR trades off energy efficiency for flexibility. To efficiently predict the energy consumption of the robot movement processes, this paper proposes a power consumption model for the omnidirectional movement of an FWMR. A power consumption model is of great significance for reducing the power consumption, motion control, and path planning of robots. However, FWMRs are highly maneuverable, meaning their control is complicated and their energy modeling is extremely complex. The speed, distance, path, and power consumption of the robot can vary greatly depending on the control method. This energy model was mathematically implemented in MATLAB and validated by our laboratory’s Mecanum wheel robot. The prediction accuracy of the model was over 95% through simulation and experimental verification.

scholarly journals Molecular dynamics simulation on the morphology of 1,1-diamino-2,2-dinitroethylene (FOX-7) affected by dimethyl sulfoxide (DMSO) and temperature

2019 ◽  
Vol 97 (7) ◽  
pp. 538-545 ◽  
Author(s):  
Guanchao Lan ◽  
Shaohua Jin ◽  
Jing Li ◽  
Zhiyan Lu ◽  
Jian Ruan ◽  
...  
Keyword(s):  
Dimethyl Sulfoxide ◽  
Function Analysis ◽  
Dynamics Simulation ◽  
Coulomb Interactions ◽  
Study Results ◽  
Different Temperatures ◽  
Model Size ◽  
Solvent Molecules ◽  
Model Dimension ◽  
Attachment Energy

The attachment energy (AE) model is adopted to research the influence of dimethyl sulfoxide (DMSO) and temperature on the crystal morphology of 1,1-diamino-2,2-dinitroethylene (FOX-7). FOX-7 crystal habits in DMSO at different temperatures simulated by the AE model have apparently changed compared with the vacuum morphology, indicating that the solvent and temperature can affect FOX-7 morphology. Moreover, the influence of model dimension on the attachment energy has been studied, and a reasonable model size is obtained based on the model dimension study results. Besides, the radial distribution function analysis shows that the solvent molecules adsorb on the FOX-7 surfaces mainly via the solvent–crystal interface interactions of van der Waals forces (vdW) and Coulomb interactions. The analysis of diffusion coefficient of DMSO molecules on the crystal growth surfaces shows that the growth habit is also influenced by the diffusion capacity of DMSO molecules. These simulation results of this study can provide some guidance for the crystallization process of FOX-7.

scholarly journals The effect of dimethyl sulfoxide on Corynebacterium pseudotuberculosis biofilm: An in silico prediction and experimental validation

2021 ◽  
Vol 1874 (1) ◽  
pp. 012055
Author(s):  
Mohamad Fakhri Yaacob ◽  
Faez Firdaus Jesse Abdullah ◽  
Norashirene Mohamad Jamil ◽  
Norfatimah Mohamed Yunus ◽  
Shafiq Aazmi ◽  
...  
Keyword(s):  
Dimethyl Sulfoxide ◽  
In Silico ◽  
Experimental Validation ◽  
Corynebacterium Pseudotuberculosis ◽  
In Silico Prediction

Experimental and theoretical morphologies of diuron, N'-(3,4-dichlorophenyl)-N,N-dimethylurea

1996 ◽  
Vol 52 (4) ◽  
pp. 662-667 ◽  
Author(s):  
G. Pfefer ◽  
R. Boistelle
Keyword(s):  
Crystal Structures ◽  
Crystal Morphology ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
X Ray ◽  
Good Agreement ◽  
Attachment Energy

Crystals of diuron, N′-(3,4-dichlorophenyl)-N,N-dimethylurea, C9H10Cl2N2O, were grown from ethanol at low supersaturation. The crystal faces were indexed using a two-circle optical goniometer and X-ray diffraction was used to orientate the crystal morphology with respect to the unit cell. The experimental morphologies were compared with the morphologies predicted by the BFDH (Bravais, Friedel, Donnay, Harker) and attachment energy (AE) methods and calculated from two crystal structures. Good agreement was obtained between experimental and theoretical habits, despite the fact that the crystals exhibit 27 faces belonging to 13 crystallographic forms.

Crystal morphology prediction of energetic materials grown from solution: insights into the accurate calculation of attachment energies

CrystEngComm ◽  
2019 ◽  
Vol 21 (33) ◽  
pp. 4910-4917 ◽  
Author(s):  
Yingzhe Liu ◽  
Shiyao Niu ◽  
Weipeng Lai ◽  
Tao Yu ◽  
Yiding Ma ◽  
...  
Keyword(s):  
Crystal Growth ◽  
Energetic Materials ◽  
Crystal Morphology ◽  
Energy Model ◽  
Growth Morphology ◽  
Accurate Calculation ◽  
Attachment Energy

Reasonable modifications to the attachment energy model were made for accurately predicting the crystal growth morphology of energetic materials in solution.

A study of solvent selectivity on the crystal morphology of FOX-7 via a modified attachment energy model

RSC Advances ◽  
2016 ◽  
Vol 6 (64) ◽  
pp. 59784-59793 ◽  
Author(s):  
Qiangli Zhao ◽  
Ning Liu ◽  
Bozhou Wang ◽  
Wenliang Wang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Crystal Morphology ◽  
Energy Model ◽  
Solvent Selectivity ◽  
Dynamics Simulations ◽  
Attachment Energy

The crystal morphology of FOX-7 in different solvents was investigated via molecular dynamics simulations.

A study of Solvent and Antisolvent Influence on the Crystal Morphology of ϵ‐CL‐20 by a Modified Attachment Energy Model

2020 ◽  
Vol 45 (7) ◽  
pp. 1117-1128 ◽  
Author(s):  
Li Zhao ◽  
Jing Li ◽  
Jinxuan He ◽  
Peicheng Luo ◽  
Liangwei Shi ◽  
...  
Keyword(s):  
Crystal Morphology ◽  
Energy Model ◽  
Attachment Energy

“Preparation of Single Crystalline Gold Films for ED Studies”

1972 ◽  
Vol 30 ◽  
pp. 634-635
Author(s):  
Joseph D. C. Peng
Keyword(s):  
Crystal Morphology ◽  
Diffraction Theory ◽  
Scattering Matrix ◽  
Vacuum Evaporation ◽  
Gold Films ◽  
Matrix Formulation ◽  
Silver Films ◽  
Single Crystalline ◽  
Grating Pattern ◽  
Stacking Disorder

The relative intensities of the ED spots in a cross-grating pattern can be calculated using N-beam electron diffraction theory. The scattering matrix formulation of N-beam ED theory has been previously applied to imperfect microcrystals of gold containing stacking disorder (coherent twinning) in the (111) crystal plane. In the present experiment an effort has been made to grow single-crystalline, defect-free (111) gold films of a uniform and accurately know thickness using vacuum evaporation techniques. These represent stringent conditions to be met experimentally; however, if a meaningful comparison is to be made between theory and experiment, these factors must be carefully controlled. It is well-known that crystal morphology, perfection, and orientation each have pronounced effects on relative intensities in single crystals.The double evaporation method first suggested by Pashley was employed with some modifications. Oriented silver films of a thickness of about 1500Å were first grown by vacuum evaporation on freshly cleaved mica, with the substrate temperature at 285° C during evaporation with the deposition rate at 500-800Å/sec.

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