molecular theory of solvation – TechConnect Briefs

3D Molecular Theory of Solvation Coupled with MD for Nanomedical Sciences

Kovalenko A., National Institute for Nanotechnology, CA

We have coupled the statistical-mechanical, molecular theory of solvation (a.k.a. 3D-RISM-KH) with molecular dynamics (MD) simulation in the Amber molecular dynamics package to contract solvent degrees of freedom. This included a number of accelerating schemes [...]

3D Molecular Theory of Solvation for Nanochemistry in Solution

Kovalenko A., National Institute for Nanotechnology, CA

Predictive molecular modeling of nanosystems in solution, important in many applications, requires long-time description of millions molecules, which is by far not feasible with ab initio methods, challenging for molecular simulations, and problematic for continuum [...]

Slip boundary conditions in nanofluidics from the molecular theory of solvation

Kobryn A.E., Kovalenko A., National Institute for Nanotechnology, CA

We propose the first-ever derivation and calculation of the hydrodynamic slip length from the first principles of statistical mechanics, based on a combination of linear response theory and equilibrium molecular theory of solvation. The slip [...]