Coarse-Graining in Quantum Mechanics

Gregory A.芝加哥大学的Voth由化学系的化学理论，模型和计算方法项目支持，以研究开发新的理论和计算方法来研究凝聚相系统的量子力学行为。研究的概念基础将是探索量子力学中粗粒化的多尺度技术的意义和后果，以及其实际意义。这种方法将提供一种新的方式来表示凝聚相系统中分子之间的力，该凝聚相系统可以从量子力学中导出，然后系统地将其细化为感兴趣的凝聚相系统。这些概念的一个重要结果也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对CO2的水解的应用。该项目将提供一种变革性的能力，以更好地理解，模拟和计算设计复杂的凝聚相系统。该项目还将产生多个更广泛的影响，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，生物能源学）和环境科学（碳封存/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，并帮助提高代表性不足的群体对科学的参与。

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.