Development of an empirical force field CRACK for n-alkanes that allows for classical molecular dynamics simulations investigating the pyrolysis reactions-Reference-Cited by-同舟云学术

Development of an empirical force field CRACK for n-alkanes that allows for classical molecular dynamics simulations investigating the pyrolysis reactions

Published:2006-07 Issue:9 Volume:30 Page:1346-1353
ISSN:0098-1354
Container-title:Computers & Chemical Engineering
language:en
Short-container-title:Computers & Chemical Engineering

Author:

Yin Kailiang,Xia Qing,Xu Duanjun,Ye Yajing,Chen Chenglung

Publisher

Elsevier BV

Subject

Computer Science Applications,General Chemical Engineering

Reference28 articles.

1. Empirical chemical pseudopotential theory of molecular and metallic bonding

2. Dynamics-Driven Reaction Pathway in an Intramolecular Rearrangement

3. Molecular dynamics

4. Modeling of hydrocarbons pyrolysis at low temperature. Automatic generation of free radicals mechanisms

5. A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons

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