468 citations · 8.1k across the 126 of their papers we have counts for
3 papers · 1 filter
Free energy barrier for single-chain melting and crystallization
Wenbing Hu, Daan Frenkel, Vincent B. F. Mathot
In this paper, we report dynamic Monte Carlo simulations of melting and crystallization in a single-chain system. Their free energy barriers are calculated by the umbrella sampling…
Free-energy barrier to melting of single-chain polymer crystallite
Wenbing Hu, Daan Frenkel, Vincent B. F. Mathot
We report Monte Carlo simulations of the melting of a single-polymer crystallite. We find that, unlike most atomic and molecular crystals, such crystallites can be heated appreciab…
Lattice model study of the thermodynamic interplay of polymer crystallization and liquid-liquid demixing
Wenbing Hu, Daan Frenkel, Vincent B. F. Mathot
We report Monte Carlo simulations of a lattice-polymer model that can account for both polymer crystallization and liquid-liquid demixing in solutions of semiflexible homopolymers.…