J. R. Schmidt, University of Wisconsin; PChem Seminar

Feb 20, 2014 at - | Lynch Lecture Hall; Chem. Dept.


Title: Physically-motivated force field from symmetry-adapted perturbation theory


Abstract: I will present a general methodology for generating accurate and transferable ab initio force fields, employing the framework of symmetry adapted perturbation theory (SAPT). The resulting force fields are “physically-motivated” in that they contain separate, explicit terms to account for the various fundamental intermolecular interactions, such as exchange, electrostatics, induction, and dispersion, with each term parametrized to a corresponding term in the SAPT energy decomposition.  In contrast to empirical approaches, this approach opens up exciting possibilities for modeling complex systems for which little or no experimental data exists. I will present a number of interesting applications, focusing particularly on modeling gas adsorption in nanoporous metal-organic frameworks, but also including systems as diverse as bulk organic liquids and ionic liquids.