Concepedia

ReaxFF-based molecular dynamics simulation of the initial pyrolysis mechanism of lignite

Fang Xu, Hui Liu, Qing Wang, Shuo Pan, Deng Zhao, Qi Liu, Ying Liu

Fuel Processing Technology · 2019 · 101 citations · 50 references

DOI

Concepts

References

50

ReaxFF:  A Reactive Force Field for Hydrocarbons

Adri C. T. van Duin, Siddharth Dasgupta, François Lorant et al. · The Journal of Physical Chemistry A · 2001 · 6.3K citations

, , +17

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

Kimberly Chenoweth, Adri C. T. van Duin, William A. Goddard · The Journal of Physical Chemistry A · 2008 · 2.6K citations

, , +17

Pyrolysis behavior and bonding information of coal — A TGA study

Lei Shi, Qingya Liu, Xiaojin Guo et al. · Fuel Processing Technology · 2012 · 463 citations

, , +11

Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field

Fidel Castro-Marcano, Amar M. Kamat, Michael F Russo et al. · Combustion and Flame · 2011 · 428 citations

, , +14

First-principles and classical molecular dynamics simulation of shocked polymers

Thomas R. Mattsson, J. Matthew D. Lane, Kyle Cochrane et al. · Physical Review B · 2010 · 330 citations

, , +17