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

佐治亚理工学院的Rigoberto Hernandez在理论与计算化学项目的支持下，开发了描述化学反应中的非平稳动力学的模型。本研究的主要目标是：(1)发展现有的不可逆广义朗之万方程（iGLE）模型的非现象学公式以及后者与非平凡化学系统之间的直接同构；(2)探索不具有iGLE乘法结构的非平稳模型；(3)用新的化学见解和技术探索非平稳模型在聚合和蛋白质折叠动力学中的化学应用。这项研究的预期结果是提高了对在非平衡条件下发生的化学反应的理解。例如，固态聚合中的反应条件强烈地决定了最终聚合物的分布。同样，热固性聚合物的随时间变化的粘度是反应注射模加工封装剂的一个重要特征。

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.