In principle, we prefer to give each symmetry unique atom a different atom type. The atom types are constructed with the name of the element followed by a number. (29,53,54) The atom typing for the solutes is shown in Figure 1. (51,52) It has been shown that the BLYPSP-4F model gives good water properties, such as diffusion constant, surface tension, dielectric constant, heat of vaporization, etc. This model was fitted to a coupled-cluster quality PES for liquid water obtained using the DFT with supplemental potential approach. The BLYPSP-4F water model, which was also developed with AFM, (29) will be used to model hydration water. In this work, only the solute–water interactions will be fitted with AFM. Accurate computational predictions could potentially provide validations to experimental measurements in cases where experimental measurements from different sources do not agree. The good agreement provides confidence on the quality of B3LYP-D3(BJ) in producing potential energy surfaces for thermodynamic property calculations through AFM for the molecules studied. The diffusion constants from the models are also in good agreement with experimental references. By force matching B3LYP-D3(BJ), the predictions from the models agree with the closest experimental HFE and enthalpy of hydration within chemical accuracy. The quality of the fits was validated by computing the hydration free energy (HFE), enthalpy of hydration, and diffusion constant for each solute. The potential energy surfaces at the B3LYP-D3(BJ) level for eight solutes in dilute aqueous solutions were mapped into simple pairwise additive force field expressions using the adaptive force matching (AFM) method.
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