scholarly journals Ethanol oxidation with high water content: A reactive molecular dynamics simulation study

Fuel ◽  
2019 ◽  
Vol 235 ◽  
pp. 515-521 ◽  
Author(s):  
Muye Feng ◽  
Xi Zhuo Jiang ◽  
Weilin Zeng ◽  
Kai H. Luo ◽  
Paul Hellier
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Water Content ◽  
Simulation Study ◽  
Ethanol Oxidation ◽  
High Water ◽  
Dynamics Simulation ◽  
High Water Content ◽  
Reactive Molecular Dynamics

scholarly journals Intrinsic high water/ion selectivity of graphene oxide lamellar membranes in concentration gradient-driven diffusion

2016 ◽  
Vol 7 (12) ◽  
pp. 6988-6994 ◽  
Author(s):  
Pengzhan Sun ◽  
Renzhi Ma ◽  
Hui Deng ◽  
Zhigong Song ◽  
Zhen Zhen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Concentration Gradient ◽  
Ion Selectivity ◽  
High Water ◽  
Water Desalination ◽  
Dynamics Simulation ◽  
Great Promise

A combined experimental and molecular dynamics simulation study shows that intrinsic high water/ion selectivity of graphene oxide lamellar membrane was achieved in concentration gradient-driven diffusion, showing great promise in water desalination.

Effects of hot spot distance on explosive ignition and reaction growth: A reactive molecular dynamics simulation study

2021 ◽  
Vol 129 (24) ◽  
pp. 245903
Author(s):  
Ruqin Liu ◽  
Shujuan Wang ◽  
Xiaona Huang ◽  
Yushi Wen ◽  
Xiaogan Dai ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Hot Spot ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics

Water desalination of a new three-dimensional covalent organic framework: a molecular dynamics simulation study

2020 ◽  
Vol 22 (29) ◽  
pp. 16978-16984 ◽  
Author(s):  
Yifan Zhang ◽  
Timing Fang ◽  
Quangang Hou ◽  
Zhen Li ◽  
Youguo Yan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Water Permeability ◽  
Three Dimensional ◽  
Rejection Rate ◽  
High Water ◽  
High Density ◽  
Water Desalination ◽  
Dynamics Simulation

Preparing a nanoporous membrane with high density and ordered pore sizes which allows high water permeability and salt rejection rate is the key to realize highly efficient desalination.

Effect of density on the thermal decomposition mechanism of ε-CL-20: a ReaxFF reactive molecular dynamics simulation study

2018 ◽  
Vol 20 (35) ◽  
pp. 22600-22609 ◽  
Author(s):  
Fuping Wang ◽  
Lang Chen ◽  
Deshen Geng ◽  
Jianying Lu ◽  
Junying Wu
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
High Energy ◽  
Decomposition Mechanism ◽  
Dynamics Simulation ◽  
Thermal Decomposition Mechanism ◽  
Reactive Molecular Dynamics ◽  
First Time

We used reactive molecular dynamics for the first time to study the thermal decomposition of a new high-energy explosive (CL-20) under different compressions.

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