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Multiscale Reactive Force Field for Carbonate Species in Condensed Phase

Shule Liu  Yuxing Peng  Gregory A.Voth  
【摘要】:Carbonic acid, bicarbonate and carbonate are of importance in carbon capture and biomineralization. In molecular dynamics(MD) simulations,classical force field cannot capture the interconversion of these species in aqueous solutions. In this study, we have developed reactive force field for carbonate species based on the multistate empirical valence bond(MS-EVB)methodology. Our models are parameterized by force matching against QM/MM systems and our models could give a reasonable pKa. Such model would be useful for simulations of biological processes that involves carbonate species and anion exchange membranes where carbonate species play an important role in ion transport.

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