Coarse-Graining in Quantum Mechanics

量子力学的粗粒度

• 批准号: 1214087
• 负责人: Gregory Voth
• 金额: $ 45万
• 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: 2012
• 资助国家: 美国
• 起止时间: 2012-07-15 至 2015-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1214087&HistoricalAwards=false
• 关键词: Coarse; Graining; Quantum; Mechanics

Gregory A. Voth of the University of Chicago is supported by the Chemical Theory, Models and Computational Methods program in the Chemistry division to perform research developing a new theoretical and computational methodology to study quantum mechanical behavior of condensed phase systems. The conceptual basis for the research will be to explore the meaning and consequences of the multiscale technique of coarse-graining in quantum mechanics, as well as its practical implications. This approach will provide a new way to represent forces between molecules in condensed phase systems that can be derived from quantum mechanics and then to systematically refine them for the condensed phase system of interest. One important consequence of these concepts will also be the development of new, flexible, and computationally efficient force fields for chemically reactive systems, including applications to study acid-base chemistry and the hydrolysis of CO2 by water. This project will provide a transformative capacity to better understand, simulate, and computationally design complex condensed phase systems. There will be also multiple broader impacts from this project that can lay the fundamental groundwork for advances in the health sciences (influenza viral infection, respiration, and aging), in alternative energy research (fuel cell membranes, solar energy conversion, bioenergetics), and in environmental science (carbon sequestration/fixation and ocean acidification). The project will provide enhancement in innovation and research infrastructure, integration of research and education, and help to increase the participation in the sciences by underrepresented groups.

芝加哥大学的Gregory a . Voth在化学系化学理论、模型和计算方法项目的支持下进行了一项研究，开发了一种新的理论和计算方法来研究凝聚态系统的量子力学行为。本研究的概念基础将是探讨量子力学中多尺度粗粒化技术的意义和后果，以及它的实际意义。这种方法将提供一种新的方法来表示凝聚态系统中分子之间的力，这种力可以从量子力学中推导出来，然后系统地改进它们以用于感兴趣的凝聚态系统。这些概念的一个重要结果将是为化学反应系统开发新的、灵活的、计算效率高的力场，包括研究酸碱化学和水水解二氧化碳的应用。该项目将为更好地理解、模拟和计算设计复杂的凝聚相系统提供变革性的能力。该项目还将产生多种更广泛的影响，可以为健康科学（流感病毒感染、呼吸和衰老）、替代能源研究（燃料电池膜、太阳能转换、生物能量学）和环境科学（碳固存/固定和海洋酸化）的进步奠定基础。该项目将加强创新和研究基础设施，整合研究和教育，并帮助增加代表性不足的群体对科学的参与。