scholarly journals Understanding the Chemistry of Cation Leaching in Illite/Water Interfacial System Using Reactive Molecular Dynamics Simulations and Hydrothermal Experiments

2019 ◽  
Author(s):  
Murali Gopal Muraleedharan ◽  
Ryan Herz-Thyhsen ◽  
Janet C. Dewey ◽  
John Kaszuba ◽  
Adri C. T. van Duin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Cation Leaching ◽  
Reactive Molecular Dynamics ◽  
Hydrothermal Experiments ◽  
Dynamics Simulations

scholarly journals Understanding the chemistry of cation leaching in illite/water interfacial system using reactive molecular dynamics simulations and hydrothermal experiments

2020 ◽  
Vol 186 ◽  
pp. 564-574
Author(s):  
Murali Gopal Muraleedharan ◽  
Ryan Herz-Thyhsen ◽  
Janet C. Dewey ◽  
John P. Kaszuba ◽  
Adri C.T. van Duin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Cation Leaching ◽  
Reactive Molecular Dynamics ◽  
Hydrothermal Experiments ◽  
Dynamics Simulations

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

RMDff: A smoothly transitioning, forcefield-based representation of kinetics for reactive molecular dynamics simulations

2007 ◽  
Vol 33 (4-5) ◽  
pp. 361-368 ◽  
Author(s):  
K. D. Smith ◽  
S. I. Stoliarov ◽  
M. R. Nyden ◽  
P. R. Westmoreland
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations

Thermal Decomposition Mechanism of Nitroglycerin by ReaxFF Reactive Molecular Dynamics Simulations

2019 ◽  
Vol 193 (3) ◽  
pp. 470-484 ◽  
Author(s):  
Tao Zeng ◽  
Rongjie Yang ◽  
Jianmin Li ◽  
Weiqiang Tang ◽  
Dinghua Li
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Molecular Dynamics Simulations ◽  
Decomposition Mechanism ◽  
Thermal Decomposition Mechanism ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document