Skip to content
DraconiticResearch
Search Sources API
194,226 studies31 sourcesUpdated 1 min ago
PreprintCC BY 4.0arXiv

Two-dimensional binary Lennard-Jones mixtures with ECMC

  • Kush Patel
  • Gabriele Tartero
  • Werner Krauth
Open at sourcePDFDOICite

Abstract

We discuss reversible and non-reversible local Monte Carlo algorithms for long-range two-dimensional binary Lennard-Jones mixtures. We illustrate how the factorized Metropolis filter efficiently handles long-range interactions even for binary mixtures, using an adapted cell-veto strategy. We then benchmark the non-reversible event-chain Monte Carlo (ECMC) algorithm against the factorized Metropolis algorithm. For simple test cases, we demonstrate speedups of several orders of magnitude in the equilibrium and the out-of-equilibrium dynamics. Using the ECMC algorithm, we provide an overview of the physics of binary Lennard-Jones mixtures, from the case without depletion (no interaction between solute and solvent) all the way to the depletion limit (with a diverging number of solvent particles). We analyze the algorithms in different thermodynamic phases and in the corresponding limits.

Related

  1. Atomic Environment Aware Lennard-Jones Parameterization for Electrostatic Embedding ML/MM Simulations
    João Morado, Kirill Zinovjev, Lester O. Hedges +2
    ChemRxivPreprintCC BYFull textAtomic, molecular & optical physicsChemRxiv
  2. Thermal conductivity of Lennard-Jones fluids from equilibrium thermodynamics
    Miguel Hoyuelos, Alejandro Alés
    arXivPreprintCC BY 4.0Full textStatistical & nonlinear physicsarXiv
  3. Two-Stage Ordering Kinetics in Binary Mixtures of Ellipsoidal Particles
    Parameshwaran A, Sanjay Puri, Bhaskar Sen Gupta
    arXivPreprintCC BY 4.0Full textCondensed matterStatistical & nonlinear physicsarXiv
  4. Cooperation in binary mixtures of active colloids.
    Laura Alvarez, Elena Sesé-Sansa, Demian Levis +2
    Proceedings of the National Academy of Sciences of the United States of AmericaPeer-reviewedCC BYFull textCondensed matterEurope PMC
  5. Self-Assembly of Au/TiO2 Sphere-Rod Mixtures into Binary Supraparticles.
    Marianne Bijl, André F V Matias, Lukáš Kolácný +5
    ACS nanoPeer-reviewedCC BYFull textOptics & photonicsEurope PMC

Cite

BibTeXRIS
BibTeX
@misc{patel2026twodimensional,
  title = {{Two-dimensional binary Lennard-Jones mixtures with ECMC}},
  author = {Kush Patel and Gabriele Tartero and Werner Krauth},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2610.39793},
  eprint = {2610.39793},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2610.39793},
  note = {CC BY 4.0},
}
RIS
TY  - UNPB
TI  - Two-dimensional binary Lennard-Jones mixtures with ECMC
AU  - Kush Patel
AU  - Gabriele Tartero
AU  - Werner Krauth
PY  - 2026
DA  - 2026/10/29
PB  - arXiv
DO  - 10.48550/arxiv.2610.39793
UR  - https://arxiv.org/abs/2610.39793
AB  - We discuss reversible and non-reversible local Monte Carlo algorithms for long-range two-dimensional binary Lennard-Jones mixtures. We illustrate how the factorized Metropolis filter efficiently handles long-range interactions even for binary mixtures, using an adapted cell-veto strategy. We then benchmark the non-reversible event-chain Monte Carlo (ECMC) algorithm against the factorized Metropolis algorithm. For simple test cases, we demonstrate speedups of several orders of magnitude in the equilibrium and the out-of-equilibrium dynamics. Using the ECMC algorithm, we provide an overview of the physics of binary Lennard-Jones mixtures, from the case without depletion (no interaction between solute and solvent) all the way to the depletion limit (with a diverging number of solvent particles). We analyze the algorithms in different thermodynamic phases and in the corresponding limits.
ER  -