The study of external growth environments on the crystal morphology of ε-HNIW by molecular dynamics simulation

2018 ◽  
Vol 53 (18) ◽  
pp. 12921-12936 ◽  
Author(s):  
Guanchao Lan ◽  
Shaohua Jin ◽  
Jing Li ◽  
Junying Wang ◽  
Jinxin Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Crystal Morphology ◽  
Dynamics Simulation ◽  
External Growth

Effect of external growth environment on cocrystal habits of HNIW/DNB: a molecular dynamics simulation

2020 ◽  
Vol 98 (12) ◽  
pp. 746-754
Author(s):  
Liang Song ◽  
Si-Yu Xu ◽  
Feng-Qi Zhao ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Crystal Morphology ◽  
Growth Direction ◽  
Interface Structure ◽  
Dynamics Simulation ◽  
Growth Environment ◽  
Simulation Results ◽  
External Growth

The modified attachment energy model was applied to predict the crystal morphology of hexanitrohexaazaisowurtzitane/1,3-dinitrobenzene (HNIW/DNB) cocrystal in ethanol. A double-layer interface structure was established based on experiments. Molecular dynamics simulation was employed to investigate the interaction of flat faces and ethanol solvents. We used periodic bond chains and roughness calculations to analyze the characteristics of the HNIW/DNB cocrystal. The crystal morphology of the HNIW/DNB cocrystal is mainly composed of the (001), (010), (102), and (111) faces in vacuum. The (001) face occupies the largest area (49.54%). In ethanol, the area of the (001) face increases to 68.58%. Ethanol molecules are adsorbed on the polar face through hydrogen bonding. In the slowest growth direction, two HNIW layers and one DNB layer alternately appear. The higher molecular recognition of the (001) face of HNIW/DNB resulted in this face becoming the most important growth face. Meanwhile, we also predicted the crystal morphologies of ε-HNIW and DNB in ethanol. The prediction morphologies are in excellent agreement with the experimental shapes. These simulation results can provide guidance for the recrystallization of HNIW/DNB.

Effect of modification of binary solvent molecules on ε-CL-20 crystal morphology: a molecular dynamics study

CrystEngComm ◽  
2021 ◽  
Author(s):  
Yanpeng Zhao ◽  
Guanwen Su ◽  
Guozhao Liu ◽  
Hongyuan Wei ◽  
Leping Dang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Crystal Morphology ◽  
Dynamics Simulation ◽  
Binary Solvent ◽  
Binary Solvent Systems ◽  
Solvent Systems ◽  
Solvent Molecules

The effects of thirteen binary solvent systems on the growth of CL-20 were studied by molecular dynamics simulation, and the effect of antisolvent properties on the solvent inhibition was systematically investigated.

The effect of solvents on crystal morphology of sucralose: Experiments and molecular dynamics simulation studies

2020 ◽  
Vol 532 ◽  
pp. 125398
Author(s):  
Pingping Cui ◽  
Qiuxiang Yin ◽  
Shihao Zhang ◽  
Xiaowei Cheng ◽  
Jiayu Dai ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Crystal Morphology ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Effect Of Solvents

scholarly journals Crystal morphology of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF) in a solvent system: molecular dynamics simulation and sensitivity study

CrystEngComm ◽  
2016 ◽  
Vol 18 (16) ◽  
pp. 2843-2851 ◽  
Author(s):  
Ning Liu ◽  
Ya-nan Li ◽  
Svatopluk Zeman ◽  
Yuan-jie Shu ◽  
Bo-zhou Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Crystal Morphology ◽  
Solvent System ◽  
Sensitivity Study ◽  
Dynamics Simulation

A molecular dynamics simulation of solvent effects on the crystal morphology of HMX

2010 ◽  
Vol 174 (1-3) ◽  
pp. 175-180 ◽  
Author(s):  
Xiaohui Duan ◽  
Chunxue Wei ◽  
Yonggang Liu ◽  
Chonghua Pei
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Solvent Effects ◽  
Crystal Morphology ◽  
Dynamics Simulation

scholarly journals Molecular dynamics simulations of solvent effects on the crystal morphology of lithium carbonate

RSC Advances ◽  
2020 ◽  
Vol 10 (10) ◽  
pp. 5604-5609 ◽  
Author(s):  
Hang Chen ◽  
Shaojun Duan ◽  
Yuzhu Sun ◽  
Xingfu Song ◽  
Jianguo Yu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Solvent Effect ◽  
Molecular Dynamics Simulations ◽  
Solvent Effects ◽  
Crystal Morphology ◽  
Lithium Carbonate ◽  
Dynamics Simulation ◽  
Dynamics Simulations

Molecular dynamics simulation investigations of the crystal morphology of lithium carbonate with the solvent effect.

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