Frontiers of Coarse-graining

粗粒度的前沿

• 批准号: 1465248
• 负责人: Gregory Voth
• 金额: $ 70万
• 依托单位: University of Chicago
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-05-01 至 2021-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1465248&HistoricalAwards=false
• 关键词: Frontiers; Coarse; graining

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.

芝加哥大学的格雷戈里·沃斯（Gregory Voth）得到了化学研究理论，模型和计算方法计划的奖项，用于开发许多高度复杂系统的计算机仿真方法，包括生活系统和各种人造材料。尽管这些系统的基本原子和分子结构以一般的方式理解，但尚不清楚如何创建其准确的计算机模拟，以捕获足够快的计算中捕获所有相关细节以实用。研究人员正在扩展他们的研究，该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。应用程序包括例如，揭开病毒感染的细节，受生物学启发的新材料的发展以及使用生物量和碳固存的使用来帮助保护环境。因此，这项工作是通过影响我们对各种系统的分子结构和功能的基本理解来影响科学进步的。通过参与芝加哥代表性不足的少数群体的学生的研究，这对下一代科学家的培训以及扩大科学的参与产生了广泛的影响。研究人员着重于系统的多阶段理论和计算机模拟方法的发展和应用。在这项研究中开发的方法属于粗粒技术的领域，其中合并了从统计力学，量子力学和冷凝相动态中得出的概念进步。这些新的多构理论和仿真方法的目的是将分子行为与复杂系统中明显更大的长度和时间尺度发生的现象联系起来。这项工作的数学基础是力匹配和相关变异方法的统计力学实施，以及非平衡统计力学和量子力学。正在考虑考虑理论框架的各种连接分辨率，包括高（超）粗粒，准分子粗粒和量子机械粗粒尺度。