We report Monte Carlo simulations of solvation of a point dipole in dipolar–quadrupolar solvents of varying dipole moment and axial quadrupole. The simulations are carried out to test the prediction of dielectric solvation models of a monotonic increase of the absolute value of the solvation chemical potential umpu with the solvent dielectric constant e . Dielectric constants are obtained from ...

As polar surfaces in solvent are brought together, they experience a large repulsive interaction, termed the solvation pressure. The solvation pressure between rough surfaces, such as lipid bilayers, has been shown previously to decay exponentially with distance between surfaces. In this paper, we compare measured values of the solvation pressure between bilayers and the dipole potential for mo...

Lithium-ion battery performance is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can greatly impact both the solvation and diffusivity of Li ions. In this work, we used first-principles molecular dynamics to examine the solvation and diffusion o...

Statistical-mechanical, molecular theory of solvation (a.k.a. 3D-RISM-KH) predicts from the first principles the solvation structure and thermodynamics of nanosystems and properly accounts for chemical functionalities by representing both electrostatic and non-polar features of solvation structure such as hydrogen bonding and solvophobicity, salt bridges, structural solvent, associative and ele...

Solvation is an elementary process in nature and is of paramount importance to more sophisticated chemical, biological and biomolecular processes. The understanding of solvation is an essential prerequisite for the quantitative description and analysis of biomolecular systems. This work presents a Lagrangian formulation of our differential geometry based solvation models. The Lagrangian represe...

Folate, or vitamin B9, is an important compound in one-carbon metabolism. Previous studies have found weaker binding of dihydrofolate to dihydrofolate reductase in the presence of osmolytes. In other words, osmolytes are more difficult to remove from the dihydrofolate solvation shell than water; this shifts the equilibrium toward the free ligand and protein species. This study uses vapor-pressu...

Among various models that incorporate solvation effects into first-principles-based electronic structure theory such as density functional theory (DFT), the average solvent electrostatic potential/molecular dynamics (ASEP/MD) method is particularly advantageous. This method explicitly includes the nature of complicated solvent structures that is absent in implicit solvation methods. Because the...