Efficient parallel algorithms for Monte Carlo simulations of millions of water molecules in the fluid phase

Simulating water droplets made up of millions of molecules and on timescales as needed in biological and technological applications is challenging due to the difficulty of balancing accuracy with computational capabilities. Most detailed descriptions, such as ab initio, polarizable, or rigid models,...

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Bibliographic Details

Published in:	Frontiers in Nanotechnology
Main Authors:	Luis Enrique Coronas, Oriol Vilanova, Giancarlo Franzese
Format:	Article
Language:	English
Published:	Frontiers Media S.A. 2025-09-01
Subjects:	fluid water thermodynamics Metropolis Monte Carlo Swendsen-Wang Monte Carlo GPU paralellization
Online Access:	https://www.frontiersin.org/articles/10.3389/fnano.2025.1637828/full