English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/101944
Share/Impact:
Statistics
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:

Title

Neutron scattering and molecular dynamics simulations: synergetic tools to unravel structure and dynamics in polymers

AuthorsArbe, Arantxa ; Álvarez González, Fernando ; Colmenero de León, Juan
Issue Date2012
PublisherRoyal Society of Chemistry (UK)
CitationSoft Matter 8(32): 8257-8270 (2012)
AbstractWe present a methodology based on the tandem neutron scattering/fully atomistic molecular dynamics simulations that allows structural and dynamical features of polymer melts at different length scales to be unraveled, mainly in the intermolecular and monomeric range. Its particular success rests on that (i) both techniques cover approximately the same length and time scales and (ii) the classical van Hove formalism allows easy calculation of the magnitudes measured by neutron scattering from the simulated atomic trajectories. So, direct comparison with experimental results provides a demanding test for validating the simulated cell. Once validated, the information of the simulations can be exploited, calculating magnitudes that are not experimentally observable or extending the parameters range beyond the experimental capabilities. © 2012 The Royal Society of Chemistry.
URIhttp://hdl.handle.net/10261/101944
DOI10.1039/c2sm26061A
Identifiersdoi: 10.1039/c2sm26061A
issn: 1744-683X
e-issn: 1744-6848
Appears in Collections:(CFM) Artículos
Files in This Item:
File Description SizeFormat 
accesoRestringido.pdf15,38 kBAdobe PDFThumbnail
View/Open
Show full item record
Review this work
 

Related articles:


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.