U.S.-Switzerland-Germany Cooperation in the Semi-Atomistic Simulation of Macromolecules

美国、瑞士、德国在大分子半原子模拟方面的合作

• 批准号: 9421585
• 负责人: Wayne Mattice
• 金额: $ 2.46万
• 依托单位: University of Akron
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-03-15 至 1998-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9421585&HistoricalAwards=false
• 关键词: U.S.; Switzerland; Germany; Cooperation; Semi

9421585 Mattice This award supports Professor Wayne Mattice and a postdoctoral fellow and a graduate student from his research group at the University of Akron, to collaborate in materials research with Professor Kurt Binder of the Physics Institute of the University of Mainz, German, and Professor Ulrich Suter, of the Polymer Institute of ETH, Zurich, Switzerland. The objective of their collaboration is to develop improved methods for the study of polymers. Combining the strengths of the three research groups and avoiding duplication of effort will facilitate efficient development of algorithms and software for simulating physical properties of these macromolecules. The new software should be particularly robust because it will combine the special strengths of the three laboratories. Simulations of the physical properties of macromolecules generally are much more difficult than simulations of small molecules. These challenges arise from differences in the numbers of conformations, distance scales and time scales. There are several current approaches for the design of simulations, each of which have only limited application to selected circumstances. For example, fully atomistic simulations are severely limited in the time and space scales of the physical phenomena that can be addressed, while, on the other hand, simulations on lattices can incorporate large scales of time and distance, but cannot incorporate sufficient structural detail so that the chains in the simulations can be identified with real polymers. The proposed U.S.-European collaboration is intended to develop methods that combine the best attributes of both these techniques, so that the simulations will have greatly improved usefulness. ***

9421585马蒂斯该奖项支持韦恩·马蒂斯教授和他在阿克伦大学的研究小组的博士后研究员和研究生与德国美因茨大学物理研究所的Kurt Binder教授和瑞士苏黎世理工学院的Ulrich Suter教授在材料研究方面进行合作。他们合作的目标是开发研究聚合物的改进方法。将三个研究小组的优势结合起来，避免重复工作，将有助于有效地开发用于模拟这些大分子的物理性质的算法和软件。新的软件应该特别强大，因为它将结合这三个实验室的特殊优势。大分子的物理性质的模拟通常比小分子的模拟困难得多。这些挑战源于构象数量、距离尺度和时间尺度的差异。目前有几种设计模拟的方法，每一种方法都仅限于特定情况下的应用。例如，完全原子化的模拟在可以解决的物理现象的时间和空间尺度上受到严重限制，而另一方面，晶格上的模拟可以结合大尺度的时间和距离，但不能结合足够的结构细节，从而使模拟中的链可以与真实的聚合物识别。拟议中的美欧合作旨在开发结合这两种技术的最佳特性的方法，以便模拟将大大提高有用性。***