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大卫·科夫克、密歇根大学的莎伦·格洛泽、范德比尔特大学的彼得·卡明斯、加州大学伯克利分校的大卫·钱德勒和华盛顿大学的列夫·盖尔布得到了NSF化学部门和化学与运输系统部门的支持，这些部门隶属于化学部门的网络基础设施和研究设施计划。这个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。这一应用领域是重点，因为：(A)相关的物理现象具有极大的科学和实际意义；(B)用于这类一般计算的健壮和用户友好的软件几乎不存在；(C)相关技术可以以一般的方式制定，因此，如果仔细开发，新的基础结构将适用于非常广泛的系统和现象；(D)该领域将受益于方法学的进步，这将使技术更适合于纳米技术中新出现的问题。本项目将提供目前非专业人员未充分利用的一类重要的模拟方法。此外，基础设施的开发将促进所有参与开发和实施模拟方法的人之间的协调，有可能在分子和中尺度模拟方面播下开源运动的种子。与工业伙伴的讲习班、教育单元和外联活动将最大限度地扩大传播，并计划开展本科生和研究生教学活动，将很快将成果纳入课程。

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.