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84. van Duin ACT, Dasgupta S, Lorant F, Goddard WA (2001) ReaxFF: a reactive force field for
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85. Russo MF, van Duin ACT (2011) Atomistic-scale simulations of chemical reactions: bridging from quantum chemistry to engineering. Nucl Instrum Methods Phys Res Sect B
269:1549–1554
86. Zheng M et al (2016) Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF
molecular dynamics. Fuel 177:130–141
87. Zhang T, Li X, Guo L (2017) Initial reactivity of linkages and monomer rings in lignin pyrolysis revealed by ReaxFF molecular dynamics. Langmuir 33:11646–11657
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83. Mettler MS et al (2012) Revealing pyrolysis chemistry for biofuels production: conversion of
cellulose to furans and small oxygenates. Energy Environ Sci 5:5414–5424
84. van Duin ACT, Dasgupta S, Lorant F, Goddard WA (2001) ReaxFF: a reactive force field for
hydrocarbons. J Phys Chem A 105:9396–9409
85. Russo MF, van Duin ACT (2011) Atomistic-scale simulations of chemical reactions: bridging from quantum chemistry to engineering. Nucl Instrum Methods Phys Res Sect B
269:1549–1554
86. Zheng M et al (2016) Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF
molecular dynamics. Fuel 177:130–141
87. Zhang T, Li X, Guo L (2017) Initial reactivity of linkages and monomer rings in lignin pyrolysis revealed by ReaxFF molecular dynamics. Langmuir 33:11646–11657
S. Gupta