Characterization and efficient Monte Carlo sampling of disordered microphases.

Journal Article (Journal Article)

The disordered microphases that develop in the high-temperature phase of systems with competing short-range attractive and long-range repulsive (SALR) interactions result in a rich array of distinct morphologies, such as cluster, void cluster, and percolated (gel-like) fluids. These different structural regimes exhibit complex relaxation dynamics with marked heterogeneity and slowdown. The overall relationship between these structures and configurational sampling schemes, however, remains largely uncharted. Here, the disordered microphases of a schematic SALR model are thoroughly characterized, and structural relaxation functions adapted to each regime are devised. The sampling efficiency of various advanced Monte Carlo sampling schemes-Virtual-Move (VMMC), Aggregation-Volume-Bias (AVBMC), and Event-Chain (ECMC)-is then assessed. A combination of VMMC and AVBMC is found to be computationally most efficient for cluster fluids and ECMC to become relatively more efficient as density increases. These results offer a complete description of the equilibrium disordered phase of a simple microphase former as well as dynamical benchmarks for other sampling schemes.

Full Text

Duke Authors

Cited Authors

  • Zheng, M; Charbonneau, P

Published Date

  • June 2021

Published In

Volume / Issue

  • 154 / 24

Start / End Page

  • 244506 -

PubMed ID

  • 34241333

Electronic International Standard Serial Number (EISSN)

  • 1089-7690

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/5.0052114

Language

  • eng