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

9224722 Panagiotopoulos该奖项支持康奈尔大学的Athan assios Panagiotopoulos教授与荷兰阿姆斯特丹FOM原子和分子物理研究所的Daan Frenkel教授在化学工程研究方面进行合作。他们的两个研究小组在相平衡的分子模拟和自由能计算领域都非常活跃。他们合作的主要研究目标是发展计算长链聚合体系相平衡的方法，并将这些新方法应用于多链段分子的简单物理模型。他们将利用计算结果与聚合物热力学的统计力学理论进行系统比较。他们还将在适当的时候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组在模拟和算法开发方面的互补技能。由分子模拟确定大分子体系的化学势和相行为是统计力学中一个长期存在的问题，具有重要的理论和实际意义。康奈尔大学和FOM小组的合作可能会对找到解决方案做出重大贡献，因为他们最近开发了强大的新技术的组合。***

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. ***