Concepedia

Unraveling pyrolysis mechanisms of lignin dimer model compounds: Neural network-based molecular dynamics simulation investigations

Zhe Shang, Hui Li

Fuel · 2023 · 30 citations · 67 references

DOI

Concepts

References

67

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Aidan P. Thompson, Hasan Metin Aktulga, Richard Berger et al. · Computer Physics Communications · 2021 · 11.5K citations · Full text

, , +16

Characteristics of hemicellulose, cellulose and lignin pyrolysis

Haiping Yang, Rong Yan, Hanping Chen et al. · Fuel · 2007 · 7.8K citations

, , +12

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

DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics

Han Wang, Linfeng Zhang, Jiequn Han et al. · Computer Physics Communications · 2018 · 2K citations · Full text

, , +16