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Finite-size corrections in numerical simulation of liquid water
1LIONS, NIMBE, CEA, CNRS, Université Paris-Saclay, 91191 Gif-sur-Yvette, France.
The Journal of Chemical Physics
|September 10, 2018
Summary
Monte Carlo simulations reveal finite-size corrections in liquid water models. These corrections, arising from density fluctuations and particle interactions, are accurately predicted across different simulation ensembles and system sizes.
Area of Science:
- Computational physics and chemistry
- Statistical mechanics
- Molecular dynamics
Background:
- Understanding liquid water properties requires accurate molecular simulations.
- Finite-size effects in simulations can significantly impact results.
- The pair distribution function (pdf) is crucial for characterizing molecular correlations.
Purpose of the Study:
- To investigate finite-size corrections in Monte Carlo simulations of the SPC/E water model.
- To analyze the impact of different ensembles (NVT, NPT, μVT) and molecule numbers (N=100, 512) on the pdf.
- To compare simulation results with theoretical predictions for finite-size effects.
Main Methods:
- Monte Carlo (MC) simulations were performed for the SPC/E liquid water model.
- Simulations were conducted in canonical (NVT), isobaric (NPT), and grand canonical (μVT) ensembles.
- The molecular non-spherically symmetric pair distribution function (pdf) was computed and analyzed.
Main Results:
- Precisely measured differences in pdf due to N and ensemble variations agreed well with theoretical predictions.
- Explicit corrections from density fluctuations were observed in canonical simulations, with short-range contributions.
- Implicit corrections due to particle-image interactions were quantified using MC/HNC methods, showing N-dependence.
Conclusions:
- Finite-size corrections in MC simulations of liquid water are well-described by theoretical predictions.
- The choice of ensemble and system size influences the accuracy of the pdf.
- Advanced methods like MC/HNC are essential for precise quantification of molecular correlations.
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