dc.contributor.author
Loche, Philip
dc.contributor.other
Schlaich, Alexander
dc.contributor.other
Netz, Roland R.
dc.date.accessioned
2021-07-14T11:11:55Z
dc.date.available
2021-07-14T11:11:55Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/31210
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-30946
dc.description.abstract
Simulation setup, run and analysis files
for simulating the free energy of a chloride ion at a graphene interface using thermodynamic integrations as presented in
P. Loche, C. Ayaz, A. Schlaich, D. J. Bonthuis, and R. R. Netz, ‘Breakdown of Linear Dielectric Theory for the Interaction between Hydrated Ions and Graphene’, J. Phys. Chem. Lett., vol. 9, no. 22, pp. 6463–6468.
Some Analysis scripts require the analysis toolkit MAICosS. The folders vdw, coul_- and coul_+
contain the input files for the Lennard-Jones
the negative and positive Coulomb part of thermodynamic integration simulations.
en
dc.publisher
Freie Universität Berlin
dc.rights.uri
https://creativecommons.org/licenses/by/4.0/
dc.subject
Molecular dynamics simulations
en
dc.subject
Thermodynamic integration
en
dc.subject
Surface interactions
en
dc.subject.ddc
500 Naturwissenschaften und Mathematik::530 Physik::530 Physik
dc.title
Breakdown of Linear Dielectric Theory for the Interaction between Hydrated Ions and Graphene
dc.contributor.type
data_collector
dc.contributor.type
project_leader
refubium.affiliation
Physik
refubium.affiliation.other
Institut für Theoretische Physik
refubium.funding.funder
dfg
refubium.funding.project
SFB
refubium.funding.projectId
765
refubium.isSupplementTo.doi
10.1021/acs.jpclett.8b02473
refubium.isSupplementTo.doi
https://doi.org/10.17169/refubium-32810
refubium.isSupplementTo.url
https://refubium.fu-berlin.de/handle/fub188/26398
dcterms.accessRights.openaire
open access
