Swap Monte Carlo for diatomic molecules
arXiv:2504.15238 · doi:10.1103/r23b-94kj
Abstract
In recent years the Swap Monte Carlo algorithm has led to remarkable progress in equilibrating supercooled model liquids at low temperatures. Applications have so far been limited to systems composed of spherical particles, however, whereas most real-world supercooled liquids are molecular. We here introduce a simple size-polydisperse molecular model that allows for efficient thermal equilibration in silico with the Swap Monte Carlo method, resulting in an estimated speedup of 1,000-1,000,000 at moderate polydispersity (5-10%). The model exhibits little difference between size-resolved orientational time-autocorrelation functions.
References in corpus (47)
- Theoretical perspective on the glass transition and amorphous materials
- The Physics of the Colloidal Glass Transition
- Models and algorithms for the next generation of glass transition studies
- A random critical point separates brittle and ductile yielding transitions in amorphous materials
- Perspective: Highly stable vapor-deposited glasses
- Corresponding States of Structural Glass Formers
- Predicting plasticity in disordered solids from structural indicators
- Fast Monte Carlo algorithm for supercooled soft spheres
- Shifted forces in molecular dynamics
- Low-frequency vibrational modes of stable glasses
- Glass stability changes the nature of yielding under oscillatory shear
- Thirty milliseconds in the life of a supercooled liquid
- Prevalence of approximate square root t relaxation for the dielectric alpha process in viscous organic liquids
- Approximate square-root-time relaxation in glass-forming liquids
- Modern computational studies of the glass transition
- Density scaling as a property of strongly correlating viscous liquids
- Hidden scale invariance in molecular van der Waals liquids: A simulation study
- Replica-exchange molecular dynamics simulation for supercooled liquids
- RUMD: A general purpose molecular dynamics package optimized to utilize GPU hardware down to a few thousand particles
- Microscopic origin of excess wings in relaxation spectra of supercooled liquids
- Efficient swap algorithms for molecular dynamics simulations of equilibrium supercooled liquids
- Isomorphs in model molecular liquids
- The Static Lengthscale Characterizing the Glass Transition at Lower Temperatures
- Ultrastable metallic glasses in silico
- Brittle yielding of amorphous solids at finite shear rates
- Feasibility of single-order parameter description of equilibrium viscous liquid dynamics
- Dynamic relaxation of a liquid cavity under amorphous boundary conditions
- Self-induced heterogeneity in deeply supercooled liquids
- Phase diagram of a polydisperse soft-spheres model for liquids and colloids
- On the critical behavior of the specific heat in glass-formers
- Two-step devitrification of ultrastable glasses
- Solidity of viscous liquids. IV. Density fluctuations
- Time reversibility during the ageing of materials
- Creating bulk ultrastable glasses by random particle bonding
- A model for the generic alpha relaxation of viscous liquids
- On the Spectral Shape of the Structural Relaxation in Deeply Supercooled Liquids
- Johari-Goldstein relaxation in glassy dynamics originates from two-scale energy landscape
- Dynamic heterogeneity at the experimental glass transition predicted by transferable machine learning
- Rare events and disorder control the brittle yielding of well-annealed amorphous solids
- Front propagation in ultrastable glasses is dynamically heterogeneous
- Stable glassy configurations of the Kob-Andersen model using swap Monte Carlo
- Direct numerical analysis of dynamic facilitation in glass-forming liquids
- Brittle yielding in supercooled liquids below the critical temperature of mode coupling theory
- A perspective on the fragility of glass-forming liquids
- Dynamical Facilitation Governs the Equilibration Dynamics of Glasses
- view on energy polydisperse Lennard-Jones systems
- On the choice of diameters in a polydisperse model glassformer: deterministic or stochastic?