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 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 NSF 化学和化学部门的支持化学和运输系统部门，隶属于化学网络基础设施和研究设施计划部门。 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、相平衡和跃迁路径的计算。该应用领域之所以受到关注，是因为： (a) 相关的物理现象具有重大的科学和实践意义； (b) 用于此类一般计算的强大且用户友好的软件几乎不存在； (c) 相关技术可以通用的方式制定，因此经过精心开发，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纳米技术中新出现的问题。该项目将提供一类重要的模拟方法，目前非专业人员尚未充分利用这些方法。 此外，基础设施的开发方式将促进所有参与模拟方法开发和实施的人员之间的协调，从而有可能在分子和介尺度模拟领域播下开源运动的种子。 与工业合作伙伴的研讨会、教育模块和外展活动将最大限度地传播，并且规划了本科生和研究生的教学活动，将结果迅速纳入课程中。