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.
Authors
- Péter Krüger (ORCID: https://orcid.org/0000-0002-1247-9886)
Institutions
- Chiba University (JP)
- Graduate School USA (US)
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