Crystallization of hard spheres revisited. II. Thermodynamic modeling, nucleation work, and the surface of tension
- Publikationstyp:
- Zeitschriftenaufsatz
- Metadaten:
-
- Autoren
- David Richard
- Thomas Speck
- Autoren-URL
- https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000435446400048&DestLinkType=FullRecord&DestApp=WOS_CPL
- DOI
- 10.1063/1.5025394
- eISSN
- 1089-7690
- Externe Identifier
- Clarivate Analytics Document Solution ID: GJ5TT
- PubMed Identifier: 29907028
- ISSN
- 0021-9606
- Ausgabe der Veröffentlichung
- 22
- Zeitschrift
- JOURNAL OF CHEMICAL PHYSICS
- Artikelnummer
- ARTN 224102
- Datum der Veröffentlichung
- 2018
- Status
- Published
- Titel
- Crystallization of hard spheres revisited. II. Thermodynamic modeling, nucleation work, and the surface of tension
- Sub types
- Article
- Ausgabe der Zeitschrift
- 148
Datenquelle: Web of Science (Lite)
- Andere Metadatenquellen:
-
- Abstract
- <jats:p>Combining three numerical methods (forward flux sampling, seeding of droplets, and finite-size droplets), we probe the crystallization of hard spheres over the full range from close to coexistence to the spinodal regime. We show that all three methods allow us to sample different regimes and agree perfectly in the ranges where they overlap. By combining the nucleation work calculated from forward flux sampling of small droplets and the nucleation theorem, we show how to compute the nucleation work spanning three orders of magnitude. Using a variation of the nucleation theorem, we show how to extract the pressure difference between the solid droplet and ambient liquid. Moreover, combining the nucleation work with the pressure difference allows us to calculate the interfacial tension of small droplets. Our results demonstrate that employing bulk quantities yields inaccurate results for the nucleation rate.</jats:p>
- Autoren
- David Richard
- Thomas Speck
- DOI
- 10.1063/1.5025394
- eISSN
- 1089-7690
- ISSN
- 0021-9606
- Ausgabe der Veröffentlichung
- 22
- Zeitschrift
- The Journal of Chemical Physics
- Sprache
- en
- Online publication date
- 2018
- Datum der Veröffentlichung
- 2018
- Status
- Published
- Herausgeber
- AIP Publishing
- Herausgeber URL
- http://dx.doi.org/10.1063/1.5025394
- Datum der Datenerfassung
- 2023
- Titel
- Crystallization of hard spheres revisited. II. Thermodynamic modeling, nucleation work, and the surface of tension
- Ausgabe der Zeitschrift
- 148
Datenquelle: Crossref
- Abstract
- Combining three numerical methods (forward flux sampling, seeding of droplets, and finite-size droplets), we probe the crystallization of hard spheres over the full range from close to coexistence to the spinodal regime. We show that all three methods allow us to sample different regimes and agree perfectly in the ranges where they overlap. By combining the nucleation work calculated from forward flux sampling of small droplets and the nucleation theorem, we show how to compute the nucleation work spanning three orders of magnitude. Using a variation of the nucleation theorem, we show how to extract the pressure difference between the solid droplet and ambient liquid. Moreover, combining the nucleation work with the pressure difference allows us to calculate the interfacial tension of small droplets. Our results demonstrate that employing bulk quantities yields inaccurate results for the nucleation rate.
- Addresses
- Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudingerweg 7-9, 55128 Mainz, Germany.
- Autoren
- David Richard
- Thomas Speck
- DOI
- 10.1063/1.5025394
- eISSN
- 1089-7690
- Externe Identifier
- PubMed Identifier: 29907028
- Funding acknowledgements
- Deutsche Forschungsgemeinschaft: TRR 146
- Open access
- false
- ISSN
- 0021-9606
- Ausgabe der Veröffentlichung
- 22
- Zeitschrift
- The Journal of chemical physics
- Sprache
- eng
- Medium
- Paginierung
- 224102
- Datum der Veröffentlichung
- 2018
- Status
- Published
- Datum der Datenerfassung
- 2018
- Titel
- Crystallization of hard spheres revisited. II. Thermodynamic modeling, nucleation work, and the surface of tension.
- Sub types
- Journal Article
- Ausgabe der Zeitschrift
- 148
Datenquelle: Europe PubMed Central
- Abstract
- Combining three numerical methods (forward flux sampling, seeding of droplets, and finite-size droplets), we probe the crystallization of hard spheres over the full range from close to coexistence to the spinodal regime. We show that all three methods allow us to sample different regimes and agree perfectly in the ranges where they overlap. By combining the nucleation work calculated from forward flux sampling of small droplets and the nucleation theorem, we show how to compute the nucleation work spanning three orders of magnitude. Using a variation of the nucleation theorem, we show how to extract the pressure difference between the solid droplet and ambient liquid. Moreover, combining the nucleation work with the pressure difference allows us to calculate the interfacial tension of small droplets. Our results demonstrate that employing bulk quantities yields inaccurate results for the nucleation rate.
- Autoren
- David Richard
- Thomas Speck
- Autoren-URL
- https://www.ncbi.nlm.nih.gov/pubmed/29907028
- DOI
- 10.1063/1.5025394
- eISSN
- 1089-7690
- Ausgabe der Veröffentlichung
- 22
- Zeitschrift
- J Chem Phys
- Sprache
- eng
- Country
- United States
- Paginierung
- 224102
- Datum der Veröffentlichung
- 2018
- Status
- Published
- Datum, an dem der Datensatz öffentlich gemacht wurde
- 2018
- Titel
- Crystallization of hard spheres revisited. II. Thermodynamic modeling, nucleation work, and the surface of tension.
- Sub types
- Journal Article
- Ausgabe der Zeitschrift
- 148
Datenquelle: PubMed
- Abstract
- Combining three numerical methods (forward flux sampling, seeding of droplets, and finite size droplets), we probe the crystallization of hard spheres over the full range from close to coexistence to the spinodal regime. We show that all three methods allow to sample different regimes and agree perfectly in the ranges where they overlap. By combining the nucleation work calculated from forward flux sampling of small droplets and the nucleation theorem, we show how to compute the nucleation work spanning three orders of magnitude. Using a variation of the nucleation theorem, we show how to extract the pressure difference between the solid droplet and ambient liquid. Moreover, combining the nucleation work with the pressure difference allows us to calculate the interfacial tension of small droplets. Our results demonstrate that employing bulk quantities yields inaccurate results for the nucleation rate.
- Autoren
- David Richard
- Thomas Speck
- Autoren-URL
- http://arxiv.org/abs/1805.05689v1
- Zeitschrift
- J. Chem. Phys.
- Schlüsselwörter
- cond-mat.soft
- cond-mat.soft
- cond-mat.stat-mech
- Paginierung
- 224102
- Datum der Veröffentlichung
- 2018
- Herausgeber URL
- http://dx.doi.org/10.1063/1.5025394
- Datum der Datenerfassung
- 2018
- Datum, an dem der Datensatz öffentlich gemacht wurde
- 2018
- Titel
- Crystallization of hard spheres revisited. II. Thermodynamic modeling, nucleation work, and the surface of tension
- Ausgabe der Zeitschrift
- 148
Files
1805.05689v1.pdf
Datenquelle: arXiv
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