scholarly journals Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations To Investigate Soot-Relevant Reaction Pathways for Hexylamine Isomers

2020 ◽  
Vol 124 (21) ◽  
pp. 4290-4304 ◽  
Author(s):  
Hyunguk Kwon ◽  
Brian D. Etz ◽  
Matthew J. Montgomery ◽  
Richard Messerly ◽  
Sharmin Shabnam ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemistry ◽  
Molecular Dynamics Simulations ◽  
Reaction Pathways ◽  
Reactive Molecular Dynamics ◽  
Quantum Chemistry Calculations ◽  
Dynamics Simulations

Mechanistic insights into the lignin dissolution behaviors of a recyclable acid hydrotrope, deep eutectic solvent (DES), and ionic liquid (IL)

2020 ◽  
Vol 22 (4) ◽  
pp. 1378-1387 ◽  
Author(s):  
Hairui Ji ◽  
Pingli Lv
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Quantum Chemistry ◽  
Molecular Dynamics Simulations ◽  
Deep Eutectic Solvent ◽  
Quantum Chemistry Calculations ◽  
Dynamics Simulations

Mechanistic insights into lignin dissolution behaviors of a recyclable acid hydrotrope (p-TsOH), deep eutectic solvent (DES, ChCl-Lac), and ionic liquid (IL, [Amim][Cl]) were carried out by combined quantum chemistry calculations and molecular dynamics simulations.

Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations

2015 ◽  
Vol 11 (6) ◽  
pp. 2517-2524 ◽  
Author(s):  
Malte Döntgen ◽  
Marie-Dominique Przybylski-Freund ◽  
Leif C. Kröger ◽  
Wassja A. Kopp ◽  
Ahmed E. Ismail ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Rate Constants ◽  
Transition States ◽  
Reaction Pathways ◽  
Reactive Molecular Dynamics ◽  
Automated Discovery ◽  
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.

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