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Abstract
There are significant challenges in predicting multiphase chemical kinetics due to the complex coupling of reaction and mass transport across a phase boundary (i.e. interface). Here we describe a framework for predicting multiphase kinetics that embeds the elementary kinetic steps of reaction, solvation and diffusion into a coarse grain spatial description of two phases. The model is constructed to bridge the short-timescale interfacial dynamics observed in molecular simulations with the longer timescales observed in kinetic experiments. A simple set of governing differential equations is presented, which when solved numerically or analytically, yield accurate predictions of multiphase kinetics in microdroplets. Although the equations are formulated for gas-liquid reactions, the underlying conceptual framework is general and can be applied to transformations in other two-phase systems (solid-liquid, liquid-liquid, etc.).
Supplementary materials
Title
Supplementary Information
Description
Sec. SI-1 and Fig. S1 compares the transition function shown Eq (2) with Lrd. Sec. SI-2 shows the full derivation of the closed form expressions in Eqs. (21)-(23). Sec. SI-3 and Table S1 provides the experimental details, rate and diffusion coefficients for validation of the model with the experimental data shown in Figs. 4 and 5.
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