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Abstract

A semi-empirical water model based upon an xTB model modified with an energy function (xTB-M) is capable of temperature-dependent predictions of chemical reactions in water. The unmodified xTB model does not provide accurate predictions of chemical reactions in water because the model is incapable of correctly reproducing the caging effect that occurs during chemical reactions in aqueous solutions; thus, chemical reactions simulated with the unmodified model have water density values that are higher than the experimental water density values. The energy function of the xTB-M model corrects the water densities in the unmodified model by accurately calculating the hydrophobic forces between oxygen-pairs in a water simulation thus producing a semi-empirical water model with accurate water density values. By outfitting the water simulation with an NPT or NVT ensemble, the xTB-M model is able to accurately predict the behavior and stability of chemical reactions in water at different temperatures.

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First Claim