U.S.-Netherlands Cooperative Research on Molecular Simulation of Phase Equilibria for Polymeric Systems

美国-荷兰合作研究聚合物体系相平衡的分子模拟

基本信息

批准号：
9224722
负责人：
Athanassios Panagiotopoulos
金额：
$ 1.83万
依托单位：
Cornell University
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
1993
资助国家：
美国
起止时间：
1993-09-01 至 1997-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=9224722&HistoricalAwards=false
关键词：
U.S.Netherlands Cooperative Research Molecular

项目摘要

9224722 Panagiotopoulos This award supports Professor Athanassios Panagiotopoulos of Cornell University to collaborate in chemical engineering research with Professor Daan Frenkel of the FOM Institute for Atomic and Molecular Physics in Amsterdam, the Netherlands. Both of their research groups have been very active in the field of molecular simulation of phase equilibria and free energy calculations. The primary research objective of their collaboration is the development of methods for the calculation of phase equilibria for long-chain polymeric systems, and the application of these new methods to simple physical models of multisegment molecules. They will use the results of their calculations for systematic comparisons with statistical mechanical theories of polymer thermodynamics. They will also attempt some direct comparisons with experimental data where appropriate. The proposed research will utilize the complementary skills of the two research groups in simulations and algorithm development. The determination of the chemical potentials and phase behavior of macromolecular systems from molecular simulation is a long-standing problem in statistical mechanics with significant potential theoretical and practical implications. The collaboration of the Cornell and FOM groups is likely to contribute substantially to finding a solution, due to a combination of the powerful new techniques they have recently developed. ***

9224722 Panagiotopoulos该奖项支持康奈尔大学的Athanassios Panagiotopoulos教授与荷兰阿姆斯特丹FOM原子与分子物理学研究所的Daan Frenkel教授合作。他们的两个研究组在相位平衡和自由能计算的分子模拟领域都非常活跃。他们协作的主要研究目标是开发用于长链聚合系统计算相位平衡的方法，以及将这些新方法应用于多相分子的简单物理模型。他们将使用其计算结果与聚合物热力学的统计机械理论进行系统的比较。他们还将在适当的情况下尝试与实验数据进行一些直接比较。拟议的研究将利用两个研究小组的互补技能在模拟和算法开发中。从分子模拟中确定大分子系统的化学潜力和相位行为是统计力学中的一个长期问题，具有显着的潜在理论和实际意义。由于他们最近开发的强大新技术的结合，康奈尔和FOM小组的合作可能会为找到解决方案做出重大贡献。 ***