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

格鲁吉亚理工学院的Rigoberto埃尔南德斯得到了理论和计算化学项目的支持，以开发描述化学反应中非平稳动力学的模型。 本研究的主要目的是：（1）发展现有不可逆广义Langevin方程（iGLE）模型的非唯象形式，以及后者与非平凡化学体系之间的直接同构：（2）探索不具有iGLE乘法结构的非定态模型;以及（3）利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。本研究的预期成果是一个改进的了解在非均相非平衡条件下发生的化学反应。 例如，固态聚合中的反应条件强烈地决定了最终的聚合物分布。 类似地，热固性聚合物的时间依赖性粘度是澄清剂的反应注射成型加工中的重要特性。

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.