Solvent Effect on the Isomerization Rate of Calix[4]arene Studied by Molecular Dynamics Simulations

1998 ◽  
Vol 120 (50) ◽  
pp. 13167-13175 ◽  
Author(s):  
W. K. den Otter ◽  
W. J. Briels
Keyword(s):  
Molecular Dynamics ◽  
Solvent Effect ◽  
Molecular Dynamics Simulations ◽  
Isomerization Rate ◽  
Dynamics Simulations

A study of the solvent effect on the crystal morphology of hexogen by means of molecular dynamics simulations

RSC Advances ◽  
2015 ◽  
Vol 5 (32) ◽  
pp. 25581-25589 ◽  
Author(s):  
Gang Chen ◽  
Chunyu Chen ◽  
Mingzhu Xia ◽  
Wu Lei ◽  
Fengyun Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Solvent Effect ◽  
Molecular Dynamics Simulations ◽  
Crystal Morphology ◽  
Dynamics Simulations

In this work, molecular dynamics simulations have been performed to study the solvent effect on the crystal morphology of hexogen.

scholarly journals Investigation of the Co-Solvent Effect on the Crystal Morphology of β-HMX using Molecular Dynamics Simulations

2017 ◽  
Vol 33 (6) ◽  
pp. 1140-1148 ◽  
Author(s):  
Fang CHEN ◽  
◽  
Yuan-Yuan LIU ◽  
Jian-Long WANG ◽  
Ning-Ning Su ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Solvent Effect ◽  
Molecular Dynamics Simulations ◽  
Crystal Morphology ◽  
Dynamics Simulations

Solvent effect on xylose conversion under catalyst-free conditions: insights from molecular dynamics simulation and experiments

2020 ◽  
Vol 22 (2) ◽  
pp. 532-539 ◽  
Author(s):  
Qixuan Lin ◽  
Shouwei Liao ◽  
Libo Li ◽  
Weiying Li ◽  
Fengxia Yue ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Solvent Effect ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Catalyst Free ◽  
Dynamics Simulations ◽  
Role Of Solvent

In this study, experiments and molecular dynamics simulations were combined to get insights into the role of solvent during the process of xylose conversion under catalyst-free conditions.

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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