Nonequilibrium Molecular Dynamics: Theory, Simulations and Applications

佐治亚理工学院的Rigoberto Hernandez得到了化学部化学理论、模型和计算方法计划颁发的奖项的支持，以开发理论和模拟方法，促进我们对胶体颗粒悬浮的基本理解。胶体是一种含有范围从1纳米到1000纳米的颗粒的溶液，均匀分布在整个溶液中。日常生活中的一些例子有血液、蛋黄酱、肥皂和凝胶。这些粒子在胶体粒子-胶体粒子相互作用的较粗尺度上相互作用，在分子相互作用的较精细尺度上相互作用。关于它们的运动，人们对这些相互作用仍然知之甚少。通过这项工作开发的计算方法为具有所需胶体性质的材料提供了一套新的设计工具。这项研究结合了适当的模型和理论的发展，以提供对运动胶体颗粒行为的洞察，以及这些模型和理论在几个有趣和重要的实验系统中的直接应用。Hernandez教授致力于扩大理论和计算工具在化学动力学中的使用，使其超越其从业者，并在课堂内外的本科生和研究生的教育中增加对化学的学习和欣赏。他还吸引了普通公众，并帮助使化学工作队伍多样化。他的研究成果通过同行评议的出版物、EveryWhere Chem上的博客文章以及科学和公共讲座得到广泛传播。这项研究整合了计算和理论工具，以表征远离平衡的非平衡环境中化学事件的一般动力学，并调查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体系(具有球形和椭球体几何形状的Janus和条纹胶体以及软材料)，其非平衡动力学可以通过实验直接测试和预测。开发了能够描述多种不同系统在外部驱动条件下的非平衡行为的模型和计算工具。埃尔南德斯教授致力于科学的公共宣传活动，通过为科学社会服务来促进参与，并参与招募和指导少数族裔学生进入科学领域的计划。

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.