Document Detail


Molecular dynamics simulations of longer n-alkanes in silicalite: state-of-the-art models achieving close agreement with experiment.
MedLine Citation:
PMID:  25476257     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The diffusion of longer n-alkanes (n-C8-n-C16) in silicalite was studied using molecular dynamics (MD) simulations at a temperature range of 300-400 K, with loadings appropriate for direct comparison with previously carried out quasielastic neutron scattering (QENS) studies. The calculated diffusion coefficients were in close agreement with experimental values, significantly closer than those calculated using more primitive framework and hydrocarbon models, and in the case of the longer alkanes, closer agreement than those calculated by MD studies using the same model, but not using experimental loadings. The calculated activation energies of diffusion agreed with experiment to within 1.5 kJ mol(-1) for shorter alkanes of the range, but with a larger difference for tetra and hexadecane, due to factors which cannot be reproduced using periodic boundary conditions. Channel switching between the straight and sinusoidal channel system was found for octane at higher temperatures, where more than one octane molecule was located in the channel, which was attributed to the molecular size of octane, and the repulsion caused by the presence of the extra octane molecules in the channel system, allowing the potential barrier of channel switching at the junctions to be breached.
Authors:
A J O'Malley; C R A Catlow
Related Documents :
16591937 - Attenuation of seismic waves by grain boundary relaxation.
24092087 - Thermal computed tomography for biological tissue reconstruction based on radiation bal...
23628637 - Sonochemiluminescence observation and acoustic detection of cavitation induced by pulse...
21866917 - Multifunctional picoliter droplet manipulation platform and its application in single c...
20628597 - Network conduciveness with application to the graph-coloring and independent-set optimi...
15698177 - Four-wave mixing with self-phase matching due to collective atomic recoil.
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2014-12-5
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2014 Dec 
Date Detail:
Created Date:  2014-12-5     Completed Date:  -     Revised Date:  2014-12-6    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms
Descriptor/Qualifier:

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


Previous Document:  Lymphatic filariasis transmission assessment survey in schools three years after stopping mass drug ...
Next Document:  Added prognostic value of ischaemic threshold in radionuclide myocardial perfusion imaging: a common...