Nonequilibrium Molecular Dynamics Simulations of Structured Colloidal Particles

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，研究非平衡胶体悬浮液和液晶的微观动力学，以及对驱动胶体悬浮液中材料控制和设计的新方法的影响。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和它们发挥作用的非平衡环境的复杂动力学。特定的化学系统（如软核-壳微凝胶、异质带电胶体和fd病毒颗粒组装），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。胶体颗粒通常被用作制造新材料的基础，用于分子传递系统，和/或作为直接执行功能的试剂，如催化。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纳米尺度的分子溶剂中分子组装的异质组成，或者在微米尺度上被视为在有效的均匀溶剂中相互作用的均匀大颗粒的组装。这种二元性在器件特性和研究它们的必要方法方面有许多后果。Hernandez教授和他的研究小组正在开发理论和计算方法，以帮助解决这种跨长度尺度的相互作用，这在基于分子的下一代材料设计中是不可或缺的。通过Hernandez教授的广泛努力，这项工作正在产生更广泛的影响，包括科学的公共宣传活动，以及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 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.