Multiscale modeling of structure formation of C60 on insulating CaF2 substrates

Publication type:
Journal article
Metadata:
Autoren
  • William Janke
  • Thomas Speck
Autoren-URL
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000661622600002&DestLinkType=FullRecord&DestApp=WOS_CPL
DOI
10.1063/5.0051188
eISSN
1089-7690
Externe Identifier
  • Clarivate Analytics Document Solution ID: SS3EJ
  • PubMed Identifier: 34241269
ISSN
0021-9606
Ausgabe der Veröffentlichung
23
Zeitschrift
JOURNAL OF CHEMICAL PHYSICS
Artikelnummer
ARTN 234701
Datum der Veröffentlichung
2021
Status
Published
Titel
Multiscale modeling of structure formation of C<sub>60</sub> on insulating CaF<sub>2</sub> substrates
Sub types
  • Article
Ausgabe der Zeitschrift
154

Data source: Web of Science (Lite)

Other metadata sources:
Abstract
<jats:p>Morphologies of adsorbed molecular films are of interest in a wide range of applications. To study the epitaxial growth of these systems in computer simulations requires access to long time and length scales, and one typically resorts to kinetic Monte Carlo (KMC) simulations. However, KMC simulations require as input transition rates and their dependence on external parameters (such as temperature). Experimental data allow only limited and indirect access to these rates, and models are often oversimplified. Here, we follow a bottom-up approach and aim at systematically constructing all relevant rates for an example system that has shown interesting properties in experiments, buckminsterfullerene on a calcium fluoride substrate. We develop classical force fields (both atomistic and coarse-grained) and perform molecular dynamics simulations of the elementary transitions in order to derive explicit expressions for the transition rates with a minimal number of free parameters.</jats:p>
Autoren
  • William Janke
  • Thomas Speck
DOI
10.1063/5.0051188
eISSN
1089-7690
ISSN
0021-9606
Ausgabe der Veröffentlichung
23
Zeitschrift
The Journal of Chemical Physics
Sprache
en
Online publication date
2021
Datum der Veröffentlichung
2021
Status
Published
Herausgeber
AIP Publishing
Herausgeber URL
http://dx.doi.org/10.1063/5.0051188
Datum der Datenerfassung
2023
Titel
Multiscale modeling of structure formation of C60 on insulating CaF2 substrates
Ausgabe der Zeitschrift
154

Data source: Crossref

Abstract
Morphologies of adsorbed molecular films are of interest in a wide range of applications. To study the epitaxial growth of these systems in computer simulations requires access to long time and length scales, and one typically resorts to kinetic Monte Carlo (KMC) simulations. However, KMC simulations require as input transition rates and their dependence on external parameters (such as temperature). Experimental data allow only limited and indirect access to these rates, and models are often oversimplified. Here, we follow a bottom-up approach and aim at systematically constructing all relevant rates for an example system that has shown interesting properties in experiments, buckminsterfullerene on a calcium fluoride substrate. We develop classical force fields (both atomistic and coarse-grained) and perform molecular dynamics simulations of the elementary transitions in order to derive explicit expressions for the transition rates with a minimal number of free parameters.
Addresses
  • Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudingerweg 7-9, 55128 Mainz, Germany.
Autoren
  • William Janke
  • Thomas Speck
DOI
10.1063/5.0051188
eISSN
1089-7690
Externe Identifier
  • PubMed Identifier: 34241269
Funding acknowledgements
  • Deutsche Forschungsgemeinschaft: 319880407
Open access
false
ISSN
0021-9606
Ausgabe der Veröffentlichung
23
Zeitschrift
The Journal of chemical physics
Sprache
eng
Medium
Print
Paginierung
234701
Datum der Veröffentlichung
2021
Status
Published
Datum der Datenerfassung
2021
Titel
Multiscale modeling of structure formation of C<sub>60</sub> on insulating CaF<sub>2</sub> substrates.
Sub types
  • Journal Article
Ausgabe der Zeitschrift
154

Data source: Europe PubMed Central

Abstract
Morphologies of adsorbed molecular films are of interest in a wide range of applications. To study the epitaxial growth of these systems in computer simulations requires access to long time and length scales, and one typically resorts to kinetic Monte Carlo (KMC) simulations. However, KMC simulations require as input transition rates and their dependence on external parameters (such as temperature). Experimental data allow only limited and indirect access to these rates, and models are often oversimplified. Here, we follow a bottom-up approach and aim at systematically constructing all relevant rates for an example system that has shown interesting properties in experiments, buckminsterfullerene on a calcium fluoride substrate. We develop classical force fields (both atomistic and coarse-grained) and perform molecular dynamics simulations of the elementary transitions in order to derive explicit expressions for the transition rates with a minimal number of free parameters.
Autoren
  • William Janke
  • Thomas Speck
Autoren-URL
https://www.ncbi.nlm.nih.gov/pubmed/34241269
DOI
10.1063/5.0051188
eISSN
1089-7690
Ausgabe der Veröffentlichung
23
Zeitschrift
J Chem Phys
Sprache
eng
Country
United States
Paginierung
234701
Datum der Veröffentlichung
2021
Status
Published
Titel
Multiscale modeling of structure formation of C60 on insulating CaF2 substrates.
Sub types
  • Journal Article
Ausgabe der Zeitschrift
154

Data source: PubMed

Abstract
Morphologies of adsorbed molecular films are of interest in a wide range of applications. To study the epitaxial growth of these systems in computer simulations requires access to long time and length scales and one typically resorts to kinetic Monte Carlo (KMC) simulations. However, KMC simulations require as input transition rates and their dependence on external parameters (such as temperature). Experimental data allows only limited and indirect access to these rates, and models are often oversimplified. Here we follow a bottom-up approach and aim to systematically construct all relevant rates for an example system that has shown interesting properties in experiments, buckminsterfullerene on a calcium fluoride substrate. We develop classical force fields (both atomistic and coarse-grained) and perform molecular dynamics simulations of the elementary transitions in order to derive explicit expressions for the transition rates with a minimal number of free parameters.
Autoren
  • William Janke
  • Thomas Speck
Autoren-URL
http://arxiv.org/abs/2104.10514v1
Zeitschrift
J. Chem. Phys.
Schlüsselwörter
  • cond-mat.mtrl-sci
  • cond-mat.mtrl-sci
  • physics.comp-ph
Paginierung
234701
Datum der Veröffentlichung
2021
Herausgeber URL
http://dx.doi.org/10.1063/5.0051188
Datum der Datenerfassung
2021
Datum, an dem der Datensatz öffentlich gemacht wurde
2021
Titel
Multiscale modelling of structure formation of C$_{60}$ on insulating CaF$_2$ substrates
Ausgabe der Zeitschrift
154

Files

2104.10514v1.pdf

Data source: arXiv

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