Chemical Dynamics in Nonstationary Environments & Applications to Polymerization and Protein Folding

Georgia Tech Research Corporation, Atlanta GA

Investigators

Abstract

Rigoberto Hernandez of the Georgia Institute of Technology is supported by the Theoretical and Computational Chemistry Program to develop models that describe nonstationary dynamics in chemical reactivity. The major objectives of this research are (1) to develop non-phenomenological formulations of existing irreversible generalized Langevin equation (iGLE) models and direct isomorphisms between the latter and nontrivial chemical systems; (2) to explore nonstationary models that do not have the multiplicative structure of the iGLE; and (3) to explore chemical applications to polymerization and protein folding dynamics of the nonstationary models with new chemical insights and techniques. The expected outcome of this research is an improved understanding of the chemistry that takes place under heterogeneous nonequilibrium conditions. For example, the reaction conditions in solid-state polymerization strongly determine the final polymer distribution. Similarly, the time-dependent viscosity of a thermosetting polymer is an important characteristic in the reaction injection mold processing of encapsulants.