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Supporting Information: The explicit bonding Reaction ensemble Monte Carlo method

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posted on 2024-09-03, 04:08 authored by Pablo Blanco, Peter Kosovan
Additional material provided in the Supporting Information: (i) detailed derivation for the degree of conversion reactions in the ideal gas limit; (ii) detailed derivation for the acceptance probability of the eb-RxMC method; (iii) additional plots showing that the eb-RxMC correctly samples the reaction and configuration space of A+B dimerization reactions with at equimolar conditions; and (iv) a brief discussion on finite size effects in eb-RxMC simulation of linear polycondensation reactions.

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    Journal of Chemical Physics

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