Ir al contenido (pulsa Retorno)

Universitat Politècnica de Catalunya

    • Català
    • Castellano
    • English
    • LoginRegisterLog in (no UPC users)
  • mailContact Us
  • world English 
    • Català
    • Castellano
    • English
  • userLogin   
      LoginRegisterLog in (no UPC users)

UPCommons. Global access to UPC knowledge

Banner header
68.741 UPC E-Prints
You are here:
View Item 
  •   DSpace Home
  • E-prints
  • Departaments
  • Departament de Física i Enginyeria Nuclear (fins octubre 2015)
  • Articles de revista
  • View Item
  •   DSpace Home
  • E-prints
  • Departaments
  • Departament de Física i Enginyeria Nuclear (fins octubre 2015)
  • Articles de revista
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Characterization of the methane–graphene hydrophobic interaction in aqueous solution from ab initio simulations

Thumbnail
View/Open
Article complet (1,310Mb) (Restricted access)   Request copy 

Què és aquest botó?

Aquest botó permet demanar una còpia d'un document restringit a l'autor. Es mostra quan:

  • Disposem del correu electrònic de l'autor
  • El document té una mida inferior a 20 Mb
  • Es tracta d'un document d'accés restringit per decisió de l'autor o d'un document d'accés restringit per política de l'editorial
 
10.1021/ct400554q
 
  View UPCommons Usage Statistics
  LA Referencia / Recolecta stats
Includes usage data since 2022
Cita com:
hdl:2117/20817

Show full item record
Calero Borrallo, Carles
Martí Rabassa, JordiMés informacióMés informacióMés informació
Guàrdia Manuel, ElviraMés informacióMés informacióMés informació
Masia, Marco
Document typeArticle
Defense date2013-09-17
Rights accessRestricted access - publisher's policy
Attribution-NonCommercial-NoDerivs 3.0 Spain
This work is protected by the corresponding intellectual and industrial property rights. Except where otherwise noted, its contents are licensed under a Creative Commons license : Attribution-NonCommercial-NoDerivs 3.0 Spain
Abstract
In this article, the interaction between a methane molecule and a graphene plane in liquid water has been characterized employing DFT-based free energy Molecular Dynamics calculations. This system represents a good model to understand the generic interaction between a small hydrophobic solute (methane molecule) and an extense hydrophobic surface (graphene plane). The structural and dynamical properties of graphene and methane hydration water are analyzed and found to be closely related to the main features of the potential of mean force. The results could be used in coarse-grained models to take into account the effect of the hydrophobic interaction in realistic systems relevant to experiment.
CitationCalero, C. [et al.]. Characterization of the methane–graphene hydrophobic interaction in aqueous solution from ab initio simulations. "Journal of chemical theory and computation", 17 Setembre 2013, vol. 9, núm. 11, p. 5070-5075. 
URIhttp://hdl.handle.net/2117/20817
DOI10.1021/ct400554q
ISSN1549-9618
Publisher versionhttp://pubs.acs.org/doi/full/10.1021/ct400554q
Collections
  • Departament de Física i Enginyeria Nuclear (fins octubre 2015) - Articles de revista [603]
  • SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity - Articles de revista [383]
  View UPCommons Usage Statistics

Show full item record

FilesDescriptionSizeFormatView
ct400554q.pdfBlockedArticle complet1,310MbPDFRestricted access

Browse

This CollectionBy Issue DateAuthorsOther contributionsTitlesSubjectsThis repositoryCommunities & CollectionsBy Issue DateAuthorsOther contributionsTitlesSubjects

© UPC Obrir en finestra nova . Servei de Biblioteques, Publicacions i Arxius

info.biblioteques@upc.edu

  • About This Repository
  • Metadata under:Metadata under CC0
  • Contact Us
  • Send Feedback
  • Privacy Settings
  • Inici de la pàgina