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. ***
