Collaborative Research: Cyberinfrastructure for Phase-Space Mapping - Free Energies, Phase Equilibria and Transition Paths

纽约州立大学布法罗分校的David Kofke、密歇根大学的Sharon Glotzer、范德比尔特大学的Peter Cummings、加州大学伯克利分校的David Chandler和华盛顿大学的Lev Gelb得到了美国国家科学基金会化学系和化学与运输系统系的支持，隶属于化学系的网络基础设施和研究设施项目。该合作项目将开发网络基础设施，使分子模拟方法能够常规应用于自由能、相平衡和转变路径的计算。这一应用领域之所以成为焦点，是因为：(a)相关的物理现象具有重大的科学意义和实际意义；(b)几乎不存在用于这类一般计算的可靠和用户友好的软件；(c)有关的技术可以以一般的方式制定，因此经过精心发展，新的基础设施将适用于非常广泛的系统和现象；(d)该领域将受益于方法论的进步，这将使这些技术更适合于纳米技术中出现的问题。该项目将提供一类重要的模拟方法，目前非专业人员未充分利用。此外，基础设施将以一种促进所有从事模拟方法开发和实施的人员之间协调的方式开发，潜在地在分子和中尺度模拟中播种开源运动。讲习班、教育模块和与工业伙伴的外展活动将最大限度地传播，并计划本科生和研究生教学活动，将成果迅速纳入课程。

David Kofke of the State University of New York at Buffalo, Sharon Glotzer of the University of Michigan, Peter Cummings of Vanderbilt University, David Chandler of the University of California at Berkeley, and Lev Gelb of Washingon University are supported by NSF's Division of Chemistry and Division of Chemical and Transport Systems, under the Division of Chemistry's Cyberinfrastructure and Research Facilities Program. This collaborative project will develop cyberinfrastructure that will enable the routine application of molecular simulation methods to the calculation of free energies, phase equilibria, and transition paths. This application area is the focus because: (a) the relevant physical phenomena are of great scientific and practical importance; (b) robust and user-friendly software for this general class of calculations is nearly non-existent; (c) the relevant techniques can be formulated in a general way, so with careful development the new infrastructure will apply to a very broad range of systems and phenomena; (d) the area will benefit from advances in methodology, which will make the techniques better suited for emerging problems in nanotechnology.This project will make available an important class of simulation methods that are presently underutilized by nonspecialists. Also, the infrastructure will be developed in a way that facilitates coordination among all those engaged in the development and implementation of simulation methods, potentially seeding an open-source movement in molecular and mesoscale simulation. Workshops, educational modules, and outreach activities with industrial partners will maximize dissemination, and undergraduate and graduate instructional activities are planned which will incorporate results quickly into courses.