F26: Machine Learning and Advanced Computational Methods in Polymer Physics

Tue. March 5, 9:48 a.m. – 10:00 a.m. CST

101G

While the excess chemical potential is the key quantity in determining phase diagrams, its direct computation for high-density liquids of long polymer chains has posed a significant challenge. Computationally, the excess chemical potential is calculated using the Widom insertion method, which involves monitoring the change in internal energy as one incrementally introduces individual molecules into the liquid. However, when dealing with dense polymer liquids, inserting long chains requires generating trial configurations with a bias that favors those at low energy on a unit-by-unit basis: a procedure that becomes more challenging as the number of units increases. Thus, calculating the excess chemical potential of dense polymer liquids using this method becomes computationally intractable as the degree of polymerization exceeds 30. Here, we adopt a coarse-grained model derived from integral equation theory, for which inserting long polymer chains becomes feasible. This integral equation theory of coarse-graining (IECG) represents a polymer as a sphere or a collection of blobs interacting through a soft potential. We employ the IECG approach to compute the excess chemical potential using Widom's method for polymer chains of increasing length and varying density. We demonstrate that the excess chemical potential remains nearly constant across various levels of coarse-graining, offering valuable insights into the consistency of this type of procedure.