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

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.

Prediction of the Polar Morphology of Sodium Chlorate Using a Surface-Specific Attachment Energy Model

1998 ◽  
Vol 102 (36) ◽  
pp. 7044-7049 ◽  
Author(s):  
G. Clydesdale ◽  
K. J. Roberts ◽  
G. B. Telfer ◽  
V. R. Saunders ◽  
D. Pugh ◽  
...  
Keyword(s):  
Sodium Chlorate ◽  
Energy Model ◽  
Specific Attachment ◽  
Attachment Energy

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.

Morphology control of 3-nitro-1,2,4-triazole-5-one (NTO) by molecular dynamics simulation

CrystEngComm ◽  
2018 ◽  
Vol 20 (40) ◽  
pp. 6252-6260 ◽  
Author(s):  
Jing Li ◽  
Shaohua Jin ◽  
Guanchao Lan ◽  
Xiao Ma ◽  
Jian Ruan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Md Simulation ◽  
Morphology Control ◽  
Simulation Method ◽  
Energy Model ◽  
Dynamics Simulation ◽  
Water Effect ◽  
Ethanol Effect ◽  
Attachment Energy

The vacuum, water-effect and ethanol-effect morphology of 3-nitro-1,2,4-triazole-5-one (NTO) is simulated using the attachment energy model by the molecular dynamics (MD) simulation method.

“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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