Static and Dynamical Models of Network Liquids

格伦·T·埃文斯教授在理论和计算化学计划的支持下，开发了一种由网络液体的静态和动态模型确定的液体自组装理论。主要的重点是使用平衡和非平衡统计力学技术来研究水的基本模型。这项研究的目标是确定这样的模型是否能够模拟与真实水相关的氢键网络的基本方面。在计算上可行的方法中再现氢键的特征仍然是一个具有挑战性的目标。用于平衡研究的方法依赖于Wertheim的流体缔合积分方程式理论，结合经典的密度泛函理论和蒙特卡罗模拟。动力学研究使用了动力学理论、含时的金兹堡-朗道理论和计算机模拟。水的独特性质在很大程度上是由于一个分子上的氢原子和另一个分子上的氧原子之间的弱相互作用。这种看似简单的相互作用继续向对水和更复杂的网络液体的计算机模拟感兴趣的研究人员提出挑战。了解如何对这些相互作用进行建模非常重要，因为同样的相互作用也负责胶束、树枝状大分子和细胞膜的自组装。在这项工作中，先进的理论与水相互作用的简单模型结合使用，以确定这些模型是否能够重现水的显著特征。该研究项目与强大的本科生培训计划相结合，为本科生提供开发和应用自己的软件工具以了解水的性质的经验。

Professor Glenn T. Evans is supported by the Theoretical and Computational Chemistry Program to develop a theory for self-assembling liquids that is determined from static and dynamical models of network liquids. The primary focus is on the use of equilibrium and nonequilibrium statistical mechanical techniques to study a basic model of water. The goal of this research is to determine whether such a model can emulate the essential aspects of hydrogen-bonded networks that are associated with real water. Reproducing features of hydrogen bonding within computationally feasible approaches continues to be a challenging goal. Methods used for the equilibrium studies rely upon Wertheim's integral equation theory for associating fluids coupled with classical density functional theory and Monte-Carlo simulations. Dynamical studies employ kinetic theory, time-dependent Ginzburg-Landau theory and computer simulations. Techniques are also amenable to the study of dendrimer and micelle formation.The unique properties of water are largely due to a weak interaction between hydrogen atoms on one molecule and the oxygen atoms on another molecule. This deceptively simple interaction continues to present a challenge to researchers interested in computer simulation of water and more complicated network liquids. Understanding how to model these interactions is important since the same interactions are responsible for the self-assembly of micelles, dendrimers and cell membranes. In this work, advanced theories are used in conjunction with simple models of water interactions to determine if such models are capable of reproducing the salient features of water. The research program is coupled to a strong undergraduate training initiative that gives undergraduates experience in development and application of their own software tools for understanding the properties of water.