Nonequilibrium Molecular Dynamics: Theory, Simulations and Applications

佐治亚理工学院的Rigoberto Hernandez获得了化学学部化学理论、模型和计算方法项目的奖励，他开发了理论和模拟方法，促进了我们对胶体颗粒悬浮液的基本理解。胶体是一种含有一到一千纳米颗粒的溶液，均匀分布在整个溶液中。日常生活中的一些例子是血液、蛋黄酱、肥皂和凝胶。这些粒子在胶体粒子-胶体粒子的较粗尺度上相互作用，在分子的较细尺度上相互作用。这些相互作用对于它们的运动仍然知之甚少。通过这项工作开发的计算方法为具有理想胶体特性的材料提供了一套新的设计工具。该研究结合了适当的模型和理论的发展，以提供对移动胶体粒子行为的见解，并将这些模型和理论直接应用于几个有趣和重要的实验系统。Hernandez教授致力于将化学动力学的理论和计算工具的应用范围扩大到其实践者之外，并在课堂内外的本科生和研究生教育中增加对化学的学习和欣赏。他还与公众接触，并帮助化工行业的劳动力多样化。他的研究成果通过同行评审的出版物、EveryWhereChem的博客文章以及科学和公共讲座广泛传播。本研究结合计算和理论工具来描述远离平衡的非平衡环境中化学事件的一般动力学，并研究复杂的非平衡化学系统的动力学。该研究小组研究特定的化学系统（具有球形和椭球几何形状和软材料的Janus和条纹胶体），其非平衡动力学可以通过实验直接测试和预测。模型和计算工具的发展，能够表征许多不同系统的非平衡行为的外部驱动条件。Hernandez教授从事科学的公共宣传活动，通过为科学社团服务来促进参与，并参与招募和指导来自代表性不足的少数群体的学生进入科学的项目。

Rigoberto Hernandez of Georgia Institute of Technology is supported by an award from the Chemical Theory, Models and Computational Methods Program in the Chemistry Division to develop theoretical and simulation approaches that advance our fundamental understanding of suspensions of colloidal particles. A colloid is a solution containing particles ranging between one to one thousand nanometers, evenly distributed throughout the solution. Some examples from everyday life are blood, mayonnaise, soaps and gels. These particles interact at the coarser scale of colloid particle-colloid particle interactions and at the finer scale of molecular interactions. These interactions remain poorly understood with respect to their movement. The computational methods being developed through this work provide a new set of design tools for materials with desired colloidal properties. The research combines the development of appropriate models and theories to provide insight on the behavior of moving colloidal particle and the direct application of these models and theories to several interesting and important experimental systems. Professor Hernandez is involved in efforts to broaden the use of theoretical and computational tools in chemical dynamics beyond its practitioners, and to increase the learning and appreciation of chemistry in the education of undergraduate students and graduate students both in and out of the classroom. He also engages the general public, and helps diversify the chemical work force. His research findings are disseminated widely through peer-reviewed publications, blog posts on EveryWhereChem, and scientific and public lectures.This research integrates computational and theoretical tools to characterize the generic dynamics of chemical events in nonequilibrium environments far from equilibrium, and investigates the dynamics of complex nonequilibrium chemical systems. The research group studies specific chemical systems (Janus and striped colloids with spherical and ellipsoidal geometries and soft materials) whose nonequilibrium dynamics can be directly tested and predicted by experiment. Models and the computational tools are developed that are capable of characterizing the nonequilibrium behavior of many different systems under external driving conditions. Professor Hernandez is engaged in public outreach activities for science, in advancing participation through service to scientific societies, and in programs for the recruitment and mentoring of students from under-represented minority groups into science.