Abstract:We study the uptake of N2O5 into pure water using molecular dynamics simulations performed with a recently developed, data driven MB-nrg model. Our model follows the same basis of the MB-pol water many body model and has coupled-cluster accuracy. We quantify the thermodynamics of solvation and adsorption using enhanced sampling techniques and free energy calculations. The free energy profile obtained highlights that N2O5 is selectively adsorbed to the liquid-vapor interface and weakly solvated. We further find… Show more
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