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

合作研究：相空间映射的网络基础设施——自由能、相平衡和过渡路径

• 批准号: 0626259
• 负责人: Peter Cummings
• 金额: $ 54.94万
• 依托单位: Vanderbilt University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-10-01 至 2012-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0626259&HistoricalAwards=false
• 关键词: Collaborative; Research; Cyberinfrastructure; Phase; Space

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.

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·格罗泽、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·盖尔布都得到了美国国家科学基金会化学部和化学与运输系统部的支持，隶属于化学部的网络基础设施和研究设施计划。 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，相平衡和过渡路径的计算。这一应用领域之所以成为重点，是因为：（a）有关的物理现象具有重大的科学和实际意义;（B）几乎不存在用于这类一般计算的强大和方便用户的软件;（c）有关的技术可以一般方式制定，因此，只要仔细开发，新的基础设施将适用于范围非常广泛的系统和现象;（d）该领域将受益于方法学的进步，这将使该技术更适合于纳米技术中出现的问题，该项目将提供目前未被非专业人员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员之间的协调，可能会在分子和中尺度模拟中引发一场开源运动。 讲习班，教育模块，并与工业合作伙伴的推广活动将最大限度地传播，本科生和研究生的教学活动计划将迅速纳入课程的结果。