Collaborative Research: Cyberinfrastructure for Phase-Space Mapping -- Free Energy, 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: 0626324
• 负责人: David Chandler
• 金额: --
• 依托单位: University of California-Berkeley
• 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 2011-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0626324&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.

纽约州立大学的大卫·科夫克（David Kofke），密歇根大学的莎朗·格洛泽（Sharon Glotzer），范德比尔特大学的彼得·卡明斯（Peter Cummings），加利福尼亚大学伯克利分校的戴维·钱德勒（David Chandler）和华盛顿大学的列夫·盖尔布化学和运输系统部，在化学的网络基础设施和研究设施计划下。 这个协作项目将开发网络基础结构，该基础结构将使分子模拟方法的常规应用在计算自由能，相位平衡和过渡路径的计算中。该应用领域的重点是：（a）相关的物理现象具有极大的科学和实用性； （b）此一般计算类别的强大和用户友好的软件几乎不存在； （c）可以以一般的方式制定相关技术，因此，通过仔细的开发，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，这将使该技术更适合于纳米技术中的新兴问题。该项目将使该项目成为一类重要的模拟方法，这些方法目前被非专业主义者置于非专业主义者。 同样，基础设施将以促进所有从事仿真方法开发和实施的人之间的协调开发，并有可能在分子和中尺度模拟中播种开源运动。 与工业合作伙伴的讲习班，教育模块和外展活动将最大程度地扩展，并计划将大学和研究生教学活动迅速纳入课程中。