Replica exchange reactive molecular dynamics simulations of initial reactions in zeolite synthesis

2015 ◽  
Vol 17 (38) ◽  
pp. 25421-25428 ◽  
Author(s):  
Zhifeng Jing ◽  
Liang Xin ◽  
Huai Sun
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Replica Exchange ◽  
Zeolite Synthesis ◽  
Exchange Method ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations ◽  
Replica Exchange Method

Silicate oligomerization reactions at realistic temperature were probed by direct simulations using the replica exchange method.

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.

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