Crystallization of hard spheres revisited. I. Extracting kinetics and free energy landscape from forward flux sampling
- 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:000428866500048&DestLinkType=FullRecord&DestApp=WOS_CPL
- DOI
- 10.1063/1.5016277
- eISSN
- 1089-7690
- Externe Identifier
- Clarivate Analytics Document Solution ID: GB2FJ
- PubMed Identifier: 29604868
- ISSN
- 0021-9606
- Ausgabe der Veröffentlichung
- 12
- Zeitschrift
- JOURNAL OF CHEMICAL PHYSICS
- Artikelnummer
- ARTN 124110
- Datum der Veröffentlichung
- 2018
- Status
- Published
- Titel
- Crystallization of hard spheres revisited. I. Extracting kinetics and free energy landscape from forward flux sampling
- Sub types
- Article
- Ausgabe der Zeitschrift
- 148
Datenquelle: Web of Science (Lite)
- Andere Metadatenquellen:
-
- Abstract
- <jats:p>We investigate the kinetics and the free energy landscape of the crystallization of hard spheres from a supersaturated metastable liquid though direct simulations and forward flux sampling. In this first paper, we describe and test two different ways to reconstruct the free energy barriers from the sampled steady state probability distribution of cluster sizes without sampling the equilibrium distribution. The first method is based on mean first passage times, and the second method is based on splitting probabilities. We verify both methods for a single particle moving in a double-well potential. For the nucleation of hard spheres, these methods allow us to probe a wide range of supersaturations and to reconstruct the kinetics and the free energy landscape from the same simulation. Results are consistent with the scaling predicted by classical nucleation theory although a quantitative fit requires a rather large effective interfacial tension.</jats:p>
- Autoren
- David Richard
- Thomas Speck
- DOI
- 10.1063/1.5016277
- eISSN
- 1089-7690
- ISSN
- 0021-9606
- Ausgabe der Veröffentlichung
- 12
- 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/10.1063/1.5016277
- Datum der Datenerfassung
- 2023
- Titel
- Crystallization of hard spheres revisited. I. Extracting kinetics and free energy landscape from forward flux sampling
- Ausgabe der Zeitschrift
- 148
Datenquelle: Crossref
- Abstract
- We investigate the kinetics and the free energy landscape of the crystallization of hard spheres from a supersaturated metastable liquid though direct simulations and forward flux sampling. In this first paper, we describe and test two different ways to reconstruct the free energy barriers from the sampled steady state probability distribution of cluster sizes without sampling the equilibrium distribution. The first method is based on mean first passage times, and the second method is based on splitting probabilities. We verify both methods for a single particle moving in a double-well potential. For the nucleation of hard spheres, these methods allow us to probe a wide range of supersaturations and to reconstruct the kinetics and the free energy landscape from the same simulation. Results are consistent with the scaling predicted by classical nucleation theory although a quantitative fit requires a rather large effective interfacial tension.
- Addresses
- Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudingerweg 7-9, 55128 Mainz, Germany.
- Autoren
- David Richard
- Thomas Speck
- DOI
- 10.1063/1.5016277
- eISSN
- 1089-7690
- Externe Identifier
- PubMed Identifier: 29604868
- Funding acknowledgements
- Deutsche Forschungsgemeinschaft: TRR 146
- Open access
- false
- ISSN
- 0021-9606
- Ausgabe der Veröffentlichung
- 12
- Zeitschrift
- The Journal of chemical physics
- Sprache
- eng
- Medium
- Paginierung
- 124110
- Datum der Veröffentlichung
- 2018
- Status
- Published
- Datum der Datenerfassung
- 2018
- Titel
- Crystallization of hard spheres revisited. I. Extracting kinetics and free energy landscape from forward flux sampling.
- Sub types
- Journal Article
- Ausgabe der Zeitschrift
- 148
Datenquelle: Europe PubMed Central
- Abstract
- We investigate the kinetics and the free energy landscape of the crystallization of hard spheres from a supersaturated metastable liquid though direct simulations and forward flux sampling. In this first paper, we describe and test two different ways to reconstruct the free energy barriers from the sampled steady state probability distribution of cluster sizes without sampling the equilibrium distribution. The first method is based on mean first passage times, and the second method is based on splitting probabilities. We verify both methods for a single particle moving in a double-well potential. For the nucleation of hard spheres, these methods allow us to probe a wide range of supersaturations and to reconstruct the kinetics and the free energy landscape from the same simulation. Results are consistent with the scaling predicted by classical nucleation theory although a quantitative fit requires a rather large effective interfacial tension.
- Autoren
- David Richard
- Thomas Speck
- Autoren-URL
- https://www.ncbi.nlm.nih.gov/pubmed/29604868
- DOI
- 10.1063/1.5016277
- eISSN
- 1089-7690
- Ausgabe der Veröffentlichung
- 12
- Zeitschrift
- J Chem Phys
- Sprache
- eng
- Country
- United States
- Paginierung
- 124110
- Datum der Veröffentlichung
- 2018
- Status
- Published
- Datum, an dem der Datensatz öffentlich gemacht wurde
- 2018
- Titel
- Crystallization of hard spheres revisited. I. Extracting kinetics and free energy landscape from forward flux sampling.
- Sub types
- Journal Article
- Ausgabe der Zeitschrift
- 148
Datenquelle: PubMed
- Abstract
- We investigate the kinetics and the free energy landscape of the crystallization of hard spheres from a supersaturated metastable liquid though direct simulations and forward flux sampling. In this first paper, we describe and test two different ways to reconstruct the free energy barriers from the sampled steady state probability distribution of cluster sizes without sampling the equilibrium distribution. The first method is based on mean first passage times, the second on splitting probabilities. We verify both methods for a single particle moving in a double-well potential. For the nucleation of hard spheres, these methods allow to probe a wide range of supersaturations, and to reconstruct the kinetics and the free energy landscape from the same simulation. Results are consistent with the scaling predicted by classical nucleation theory although a quantitative fit requires a rather large, effective interfacial tension.
- Autoren
- David Richard
- Thomas Speck
- Autoren-URL
- http://arxiv.org/abs/1803.05218v1
- Zeitschrift
- J. Chem. Phys.
- Schlüsselwörter
- cond-mat.soft
- cond-mat.soft
- cond-mat.stat-mech
- Paginierung
- 124110
- Datum der Veröffentlichung
- 2018
- Herausgeber URL
- http://dx.doi.org/10.1063/1.5016277
- Datum der Datenerfassung
- 2018
- Datum, an dem der Datensatz öffentlich gemacht wurde
- 2018
- Titel
- Crystallization of hard spheres revisited. I. Extracting kinetics and free energy landscape from forward flux sampling
- Ausgabe der Zeitschrift
- 148
Files
1803.05218v1.pdf
Datenquelle: arXiv
- Beziehungen:
- Eigentum von