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Mini-grand canonical ensemble: Chemical potential in the solvation shell
Purushottam D Dixit1, Artee Bansal2, Walter G Chapman2
1Department of Systems Biology, Columbia University, New York City, New York 10032, USA.
Solvation shells require multiple chemical potentials, not just one, for accurate description. This study confirms that modeling these small volumes with coupled particle baths enhances understanding of solvent occupancy statistics.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Statistical Mechanics
Background:
- Understanding solvation phenomena relies on quantifying solvent molecule occupancy near solutes.
- Macroscopic models with a single chemical potential fail to describe number fluctuations in small solvation shells.
Purpose of the Study:
- To propose and test a new hypothesis for describing molecular-sized observation volumes like solvation shells.
- To investigate the use of coupled particle baths, each with its own chemical potential, for enhanced solvation shell analysis.
Main Methods:
- Studied enhanced fluctuations in occupancy statistics of hard sphere solvent particles.
- Focused on a distinguished hard sphere solute particle within the solvent system.
Main Results:
- Confirmed the hypothesis that coupling solvation shells with multiple particle baths improves statistical descriptions.
- Observed enhanced fluctuations in solvent particle occupancy statistics, validating the proposed model.
Conclusions:
- Molecular-sized observation volumes, such as solvation shells, are better described by multiple chemical potentials.
- The proposed multi-bath approach offers a more accurate framework for solvation studies and connects to established theories.
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