Jump to main content
Jump to site search

Issue 14, 2019
Previous Article Next Article

Thermodynamics and the potential energy landscape: case study of small water clusters

Author affiliations

Abstract

We investigated the structure and the thermodynamic properties of small water clusters with the nested sampling computational technique, using two different water models, the coarse-grained mW (up to 25 molecules) and the flexible version of the TIP3P (up to 16 molecules). By mapping the entire potential energy landscape of the clusters, we calculated the heat capacity curves, located the structural transitions and identified those local minimum basins which contribute the most to the total partition function. We found that in the case of the mW model, trends in first-order-like and continuous-like transitions can be very well matched to the characteristics of the landscape: cluster sizes with fewer and narrower local minimum basins show a sharper ‘melting’ peak on the heat capacity curve. Trends in the case of the TIP3P model were not easily assigned to the changing occupation of basins, and the contribution of local minima was negligible, except for n = 7, 15 and 16.

Graphical abstract: Thermodynamics and the potential energy landscape: case study of small water clusters

Back to tab navigation

Supplementary files

Article information


Submitted
24 Jan 2019
Accepted
07 Mar 2019
First published
11 Mar 2019

Phys. Chem. Chem. Phys., 2019,21, 7305-7312
Article type
Paper

Thermodynamics and the potential energy landscape: case study of small water clusters

J. Dorrell and L. B. Pártay, Phys. Chem. Chem. Phys., 2019, 21, 7305
DOI: 10.1039/C9CP00474B

Social activity

Search articles by author

Spotlight

Advertisements