Concepedia

ReaxFF-based molecular dynamics simulation of the impact of potassium on the formation of NH3 during protein pyrolysis

Shuai Guo, Yu Wang, Li Yang, Baizhong Sun, Hongwei Qu, Xingcan Li, Deng Zhao

Energy · 2024 · 14 citations · 25 references

DOI

Concepts

References

25

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

An overview of the organic and inorganic phase composition of biomass

Stanislav V. Vassilev, David Baxter, Lars K. Andersen et al. · Fuel · 2011 · 984 citations

, , +7

Temperature-accelerated dynamics for simulation of infrequent events

M. R. So rensen, Arthur F. Voter · The Journal of Chemical Physics · 2000 · 864 citations

, , +17

Recent progress on catalytic pyrolysis of lignocellulosic biomass to high-grade bio-oil and bio-chemicals

B.H. Hameed · Renewable and Sustainable Energy Reviews · 2017 · 586 citations

, , +16