posted on 2024-01-26, 18:08authored byJihye Park, Won June Kim, YongJoo Kim, Eok Kyun Lee, Hyungjun Kim
We
present a computational method for polymer growth
called “threading
subunits for polymers (TSP)” that can efficiently sample solid
polymer electrolyte structures with extended conformations. The TSP
method involves equilibrating subunit (e.g., monomer) conformations
that form favorable solvation ion shells, followed by consecutively
connecting the subunits and minimizing the structures. The TSP method
can sample polymers with good solvent-like conformations and from
near-equilibrium structures in which ions are well-dispersed, avoiding
unusual ion clustering under ambient conditions. Using the TSP method,
the equilibration time can be reduced significantly by effectively
sampling the polymer conformations near equilibrium. We anticipate
that the TSP method can be applied to simulate various polymer electrolytes.