Nonequilibrium Molecular Dynamics Simulations of Structured Colloidal Particles

格鲁吉亚理工学院的Rigoberto埃尔南德斯获得了化学系化学理论、模型和计算方法项目的一项奖励，以研究远离平衡态的胶体悬浮液和液晶中的微观动力学，以及对驱动胶体悬浮液中材料的控制和设计新方法的影响。该研究整合了计算和理论工具，以表征经历化学变化的分子系统及其运行的非平衡环境的复杂动力学。 特定化学系统（如软核壳微凝胶、不均匀带电胶体和FD病毒颗粒的组装体），其非平衡动力学可以通过实验直接测试和预测，将用于指导开发和作为未来设计的平台。胶体颗粒通常用作制备新材料、分子递送系统、和/或作为直接执行功能如催化的试剂。 它们的表征对物理化学家提出了挑战，因为这些材料可以被视为在纳米尺度下分子溶剂内的分子组装体的异质组合物，或者被视为在微米尺度下在有效均匀溶剂中相互作用的均匀大颗粒的组装体。 这种二元性在设备特性和用于研究它们的必要方法方面具有许多后果。埃尔南德斯教授和他的研究小组正在开发理论和计算方法，这些方法有助于解决这种跨长度尺度的相互作用，这在下一代材料的分子设计中是不可或缺的。 通过埃尔南德斯教授在科学公共宣传活动以及在招募和指导来自代表性不足的少数群体的学生进入科学领域的方案中的广泛努力，这项工作正在产生更广泛的影响。

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 investigate the study of the microscopic dynamics within far-from-equilibrium colloidal suspensions and liquid crystals, and the implications on new approaches for the control and design of materials within driven colloidal suspensions. The study integrates computational and theoretical tools to characterize the complex dynamics of both the molecular systems undergoing chemical change and the nonequilibrium environments in which they function. Specific chemical systems (such as soft core-shell microgels, heterogeneously charged colloids, and assemblies of fd-virus particles) whose nonequilibrium dynamics can be directly tested and predicted by experiment will be used to guide the development and as platforms for future design.Colloidal particles are used routinely as the basis for making new materials, for molecular delivery systems, and/or as agents to perform a function directly such as catalysis. Their characterization presents a challenge to physical chemists because these materials can be viewed either as a heterogeneous composition of molecular assemblies within a molecular solvent at the nanometer scale, or as an assembly of uniform macroparticles interacting in an effective uniform solvent at the micrometer scale. This duality has many consequences in terms of device characteristics and the requisite methods used to study them. Professor Hernandez and his research group are developing the theoretical and computational methods that are helping to resolve this interplay across length scales that will be indispensable in the molecule-based design of next-generation materials. The work is having a further broader impact through the extensive efforts by Professor Hernandez in public outreach activities for science and in programs for the recruitment and mentoring of students from under-represented minority groups into science.