Frontiers of Coarse-graining

芝加哥大学的Gregory Voth得到了化学部理论、模型和计算方法计划颁发的奖项的支持，该奖项旨在为许多高度复杂的系统开发计算机模拟方法，包括生命系统和各种人造材料。尽管人们对这些体系的基本原子和分子结构有一个大致的了解，但目前还不清楚如何创建对它们的准确计算机模拟，以便在足够快的计算中捕捉到所有相关的细节，从而达到实用的目的。研究人员正在扩展他们的研究，这项研究已经被证明在开发许多系统的计算机模拟方面非常成功。例如，应用包括解开病毒感染的细节，开发受生物学启发的新材料，以及使用生物质和碳封存来帮助保护环境。因此，这项工作通过影响我们对一系列广泛系统的分子结构和功能的基本理解，对科学的进步产生了影响。它通过参与芝加哥少数族裔学生的研究，对培养下一代科学家和扩大科学参与度产生了进一步广泛的影响。调查人员正专注于系统多尺度理论和计算机模拟方法的发展和应用。这项研究中开发的方法属于粗粒化技术领域，其中结合了统计力学、量子力学和凝聚相动力学的概念进步。这些新的多尺度理论和模拟方法的目标是将分子行为与复杂系统中发生的长度和时间尺度大得多的现象联系起来。这项工作的数学基础是力匹配和相关变分方法的统计机械实现，以及非平衡统计力学和量子力学。理论框架的各种相互关联的分辨率正在被考虑，包括高(超)粗粒度、准分子粗粒度和量子力学粗粒度。

Gregory Voth of the University of Chicago is supported by an award from the Theory, Models and Computational Methods program of the Chemistry Division for research to develop computer simulation methods for a number of highly complex systems, including living systems and a variety of artificial materials. Although the basic atomic and molecular structure of these systems is understood in a general way, it is not clear how to create accurate computer simulations of them that capture all the relevant details in a fast enough calculation to be practical. The investigators are extending their research that has already proved highly successful in developing computer simulations of a number of systems. Applications include, for example, an unraveling of the details of viral infection, the development of new materials inspired by biology, and the use of biomass and carbon sequestration to help protect the environment. The work is, thus, having an impact on the progress of science by influencing our basic understanding of the molecular structure and function of a wide array of systems. It is having a further broad impact on the training of the next generation of scientists and on broadening participation in science through the involvement in the research of students from underrepresented minority groups in Chicago.The investigators are focusing on the development and application of systematic multiscale theory and computer simulation methods. The methods being developed in this research fall in the realm of coarse-graining techniques in which conceptual advances drawn from statistical mechanics, quantum mechanics and condensed phase dynamics are combined. The objective of these new multiscale theories and simulation methods is to connect molecular behavior with phenomena occurring at significantly larger length and time scales in complex systems. The mathematical basis for this work is the statistical mechanical implementation of force-matching and related variational approaches, as well as nonequilibrium statistical mechanics and quantum mechanics. Various connected resolutions of the theoretical framework are being considered, including highly (ultra) coarse-grained, quasi-molecular coarse-grained and quantum mechanically coarse-grained scales.