How to Compute Density Fluctuations at the Nanoscale

The standard definition of particle number fluctuations based on point-like particles neglects the excluded volume effect. This leads to a large and systematic finite-size scaling and an unphysical surface term in the isothermal compressibility. We correct these errors by introducing a modified pair distribution function that takes account of the finite size of the particles. For the hard sphere fluid in one-dimension, we show that the compressibility is strictly size-independent, and we reproduce this result from the number fluctuations calculated with the new theory. In general, the present method eliminates the leading finite-size effect, which makes it possible to compute density fluctuations accurately in very small sampling volumes, comparable to a single particle size. These findings open the way for obtaining the local compressibility from fluctuation theory at the nanometer scale.

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Publication Details

Journal
Journal of Chemical Theory and Computation
Published
2024-12-27
DOI
https://doi.org/10.1021/acs.jctc.4c01047
Citations
1
Primary Topic
Surface and Thin Film Phenomena
Type
article
Field-Weighted Citation Impact
0.34
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article

How to Compute Density Fluctuations at the Nanoscale

Péter Krüger
1 citations
Journal of Chemical Theory and Computation
Surface and Thin Film Phenomena
0.34
article

How to Compute Density Fluctuations at the Nanoscale

Péter Krüger
article en
1 citations

Abstract

The standard definition of particle number fluctuations based on point-like particles neglects the excluded volume effect. This leads to a large and systematic finite-size scaling and an unphysical surface term in the isothermal compressibility. We correct these errors by introducing a modified pair distribution function that takes account of the finite size of the particles. For the hard sphere fluid in one-dimension, we show that the compressibility is strictly size-independent, and we reproduce this result from the number fluctuations calculated with the new theory. In general, the present method eliminates the leading finite-size effect, which makes it possible to compute density fluctuations accurately in very small sampling volumes, comparable to a single particle size. These findings open the way for obtaining the local compressibility from fluctuation theory at the nanometer scale.

Journal of Chemical Theory and ComputationVol. 21(1)
Chiba University (JP), Graduate School USA (US)
Openalex Percentile: Top 37%
Surface and Thin Film Phenomena
0.34
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How to Compute Density Fluctuations at the Nanoscale — Péter Krüger · Journal of Chemical Theory and Computation (2024) | TGRS Research Map | TGRS