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<p>In the present work we have investigated the possibility of using the Quantum
Thermal Bath (QTB) method in molecular simulations of unimolecular dissociation
processes. Notably, QTB is aimed in introducing quantum nuclear effects with a com-
putational time which is basically the same as in newtonian simulations. At this end
we have considered the model fragmentation of CH4 for which an analytical function
is present in the literature. Moreover, based on the same model a microcanonical
algorithm which monitor zero-point energy of products, and eventually modifies tra-
jectories, was recently proposed. We have thus compared classical and quantum rate
constant with these different models. QTB seems to correctly reproduce some quantum
features, in particular the difference between classical and quantum activation energies,
making it a promising method to study unimolecular fragmentation of much complex
systems with molecular simulations. The role of QTB thermostat on rotational degrees
of freedom is also analyzed and discussed.
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Universal kinetic solvent effects in acid-catalyzed reactions of biomass-derived oxygenates
