The Library
Thermodynamics and the potential energy landscape : case study of small water clusters
Tools
Tools
Tools
Dorrell, Jordan and Pártay, Lívia B. (2019) Thermodynamics and the potential energy landscape : case study of small water clusters. Physical Chemistry Chemical Physics, 21 (14). pp. 7305-7312. doi:10.1039/C9CP00474B ISSN 1463-9076.
|
PDF
WRAP-thermodynamics-potential-energy-landscape-Pártay-2019.pdf - Accepted Version - Requires a PDF viewer. Available under License Creative Commons Attribution Non-commercial No Derivatives 4.0. Download (10Mb) | Preview |
Official URL: http://dx.doi.org/10.1039/C9CP00474B
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.
| Item Type: | Journal Article | ||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
||||||||||||
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||||||
| Library of Congress Subject Headings (LCSH): | Water clusters, Thermodynamics, Water clusters -- Structure , Computational chemistry , Potential energy surfaces | ||||||||||||
| Journal or Publication Title: | Physical Chemistry Chemical Physics | ||||||||||||
| Publisher: | Royal Society of Chemistry | ||||||||||||
| ISSN: | 1463-9076 | ||||||||||||
| Official Date: | 11 March 2019 | ||||||||||||
| Dates: |
|
||||||||||||
| Volume: | 21 | ||||||||||||
| Number: | 14 | ||||||||||||
| Page Range: | pp. 7305-7312 | ||||||||||||
| DOI: | 10.1039/C9CP00474B | ||||||||||||
| Status: | Peer Reviewed | ||||||||||||
| Publication Status: | Published | ||||||||||||
| Access rights to Published version: | Restricted or Subscription Access | ||||||||||||
| Date of first compliant deposit: | 31 October 2019 | ||||||||||||
| Date of first compliant Open Access: | 31 October 2019 | ||||||||||||
| RIOXX Funder/Project Grant: |
|
||||||||||||
| Related URLs: |
Request changes or add full text files to a record
Repository staff actions (login required)
 |
View Item |
Downloads
Downloads per month over past year
