Open AccessTimescale prediction of complex multi-barrier pathways using flux sampling molecular dynamics and 1D kinetic integration: Application to cellulose dehydration
Author(s) -
Pierre-Louis Valdenaire,
Roland J.M. Pellenq,
FranzJosef Ulm,
Adri C. T. van Duin,
JeanMarc Leyssale
Publication year - 2020
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.5126391
Subject(s) - arrhenius equation , molecular dynamics , flux (metallurgy) , kinetic energy , kinetics , sampling (signal processing) , cellulose , decomposition , chemical physics , replica , thermodynamics , chemistry , biological system , materials science , computational chemistry , activation energy , physics , organic chemistry , quantum mechanics , detector , optics , art , visual arts , biology
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