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Updated: Jan 14, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Swap Monte Carlo algorithm for diatomic molecules.

Till Böhmer¹, Jeppe C Dyre², Lorenzo Costigliola²

¹German Aerospace Center, Roskilde University, Glass and Time, IMFUFA, Department of Science and Environment, P.O. Box 260, DK-4000 Roskilde, Denmark and Institute of Frontier Materials on Earth and in Space, D-51147 Cologne, Germany.

Physical Review. E

|October 21, 2025

Summary

This summary is machine-generated.

The swap Monte Carlo method efficiently equilibrates molecular liquids using a new size-polydisperse model. This advance significantly speeds up simulations for complex supercooled liquids.

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Area of Science:

Computational physics
Materials science
Chemical engineering

Background:

Supercooled liquids are crucial in materials science and chemistry.
Traditional simulation methods struggle with molecular liquid equilibration.
Swap Monte Carlo (SMC) excels for spherical particles but not molecular systems.

Purpose of the Study:

To develop an efficient computational model for simulating molecular supercooled liquids.
To adapt the swap Monte Carlo method for complex molecular systems.
To achieve significant speedups in thermal equilibration of molecular liquids.

Main Methods:

Introduction of a simple size-polydisperse molecular model.
Application of the swap Monte Carlo algorithm to the new model.
Analysis of size-resolved orientational time-autocorrelation functions.

Main Results:

Demonstrated efficient thermal equilibration in silico for molecular liquids.
Achieved an estimated speedup of 10^3-10^6 at 5%-10% polydispersity.
Observed minimal differences in size-resolved orientational dynamics.

Conclusions:

The proposed molecular model and SMC method overcome limitations of previous approaches.
This work enables more accurate and faster simulations of real-world supercooled liquids.
The method is applicable to various molecular systems requiring efficient equilibration.