Concepedia

Atomic-scale insight into the pyrolysis of polycarbonate by ReaxFF-based reactive molecular dynamics simulation

Qiang Liu, Shixiang Liu, Yadong Lv, Ping Hu, Yajiang Huang, Miqiu Kong, Guangxian Li

Fuel · 2020 · 121 citations · 54 references

DOI

Concepts

References

54

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

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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

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

Hasan Metin Aktulga, Joseph Fogarty, Sagar Pandit et al. · Parallel Computing · 2011 · 1.1K citations

, , +10

Simulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force Field

Kimberly Chenoweth, Sam Cheung, Adri C. T. van Duin et al. · Journal of the American Chemical Society · 2005 · 495 citations

, , +17

Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics

Mo Zheng, Ze Wang, Xiaoxia Li et al. · Fuel · 2016 · 305 citations · Full text

, , +9