schliessen

Filtern

 

Bibliotheken

Microscopic origin of the deviation from Stokes-Einstein behavior observed in dynamics of the KSCN aqueous solutions: a MD simulation study

Molecular dynamics simulations were carried out to investigate the microscopic origin of the deviation from Stokes-Einstein behavior observed in the dynamics of KSCN aqueous solutions. When the solution becomes more concentrated, the rotational mobilities of SCN(-) and water bifurcate significantly... Full description

Journal Title: The journal of physical chemistry. B 14 March 2013, Vol.117(10), pp.2992-3004
Main Author: Zhang, Qiang
Other Authors: Xie, Wenjun , Bian, Hongtao , Gao, Yi Qin , Zheng, Junrong , Zhuang, Wei
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: E-ISSN: 1520-5207 ; PMID: 23414456 Version:1 ; DOI: 10.1021/jp400441e
Link: http://pubmed.gov/23414456
Zum Text:
SendSend as email Add to Book BagAdd to Book Bag
Staff View
recordid: medline23414456
title: Microscopic origin of the deviation from Stokes-Einstein behavior observed in dynamics of the KSCN aqueous solutions: a MD simulation study
format: Article
creator:
  • Zhang, Qiang
  • Xie, Wenjun
  • Bian, Hongtao
  • Gao, Yi Qin
  • Zheng, Junrong
  • Zhuang, Wei
subjects:
  • Aqueous Solution Reactions -- Analysis
  • Electron Mobility -- Analysis
  • Ionic Liquids -- Electric Properties
  • Molecular Dynamics -- Usage
  • Potassium Compounds -- Electric Properties
  • Water Chemistry -- Research
ispartof: The journal of physical chemistry. B, 14 March 2013, Vol.117(10), pp.2992-3004
description: Molecular dynamics simulations were carried out to investigate the microscopic origin of the deviation from Stokes-Einstein behavior observed in the dynamics of KSCN aqueous solutions. When the solution becomes more concentrated, the rotational mobilities of SCN(-) and water bifurcate significantly as also observed in the experimental ultrafast infrared measurements. The translational mobilities of different components, on the other hand, have similar concentration dependences. Furthermore, when concentrating the solution, the mobilities increase slightly first and then reduce afterward. Our simulations revealed that these phenomena observed in the dynamics originate from the ion assembling in the solution. The RDF and pair residence time analysis further suggest the ion pairing effect has significant contribution to the ion assembling. Results herein thus provide a microscopic insight on the origin of the ion assembling phenomenon and its connection with various experimentally observable dynamical phenomena in the ionic solutions.
language: eng
source:
identifier: E-ISSN: 1520-5207 ; PMID: 23414456 Version:1 ; DOI: 10.1021/jp400441e
fulltext: no_fulltext
issn:
  • 15205207
  • 1520-5207
url: Link


@attributes
ID139759748
RANK0.07
NO1
SEARCH_ENGINEprimo_central_multiple_fe
SEARCH_ENGINE_TYPEPrimo Central Search Engine
LOCALfalse
PrimoNMBib
record
control
sourcerecordid23414456
sourceidmedline
recordidTN_medline23414456
sourceformatXML
sourcesystemOther
pqid1317409373
galeid332749373
display
typearticle
titleMicroscopic origin of the deviation from Stokes-Einstein behavior observed in dynamics of the KSCN aqueous solutions: a MD simulation study
creatorZhang, Qiang ; Xie, Wenjun ; Bian, Hongtao ; Gao, Yi Qin ; Zheng, Junrong ; Zhuang, Wei
ispartofThe journal of physical chemistry. B, 14 March 2013, Vol.117(10), pp.2992-3004
identifier
descriptionMolecular dynamics simulations were carried out to investigate the microscopic origin of the deviation from Stokes-Einstein behavior observed in the dynamics of KSCN aqueous solutions. When the solution becomes more concentrated, the rotational mobilities of SCN(-) and water bifurcate significantly as also observed in the experimental ultrafast infrared measurements. The translational mobilities of different components, on the other hand, have similar concentration dependences. Furthermore, when concentrating the solution, the mobilities increase slightly first and then reduce afterward. Our simulations revealed that these phenomena observed in the dynamics originate from the ion assembling in the solution. The RDF and pair residence time analysis further suggest the ion pairing effect has significant contribution to the ion assembling. Results herein thus provide a microscopic insight on the origin of the ion assembling phenomenon and its connection with various experimentally observable dynamical phenomena in the ionic solutions.
languageeng
source
subjectAqueous Solution Reactions -- Analysis ; Electron Mobility -- Analysis ; Ionic Liquids -- Electric Properties ; Molecular Dynamics -- Usage ; Potassium Compounds -- Electric Properties ; Water Chemistry -- Research;
version4
lds50peer_reviewed
links
openurl$$Topenurl_article
backlink$$Uhttp://pubmed.gov/23414456$$EView_this_record_in_MEDLINE/PubMed
openurlfulltext$$Topenurlfull_article
addlink$$Uhttp://exlibris-pub.s3.amazonaws.com/aboutMedline.html$$EView_the_MEDLINE/PubMed_Copyright_Statement
search
creatorcontrib
0Zhang, Qiang
1Xie, Wenjun
2Bian, HongTao
3Gao, Yi Qin
4Zheng, Junrong
5Zhuang, Wei
titleMicroscopic origin of the deviation from Stokes-Einstein behavior observed in dynamics of the KSCN aqueous solutions: a MD simulation study
descriptionMolecular dynamics simulations were carried out to investigate the microscopic origin of the deviation from Stokes-Einstein behavior observed in the dynamics of KSCN aqueous solutions. When the solution becomes more concentrated, the rotational mobilities of SCN(-) and water bifurcate significantly as also observed in the experimental ultrafast infrared measurements. The translational mobilities of different components, on the other hand, have similar concentration dependences. Furthermore, when concentrating the solution, the mobilities increase slightly first and then reduce afterward. Our simulations revealed that these phenomena observed in the dynamics originate from the ion assembling in the solution. The RDF and pair residence time analysis further suggest the ion pairing effect has significant contribution to the ion assembling. Results herein thus provide a microscopic insight on the origin of the ion assembling phenomenon and its connection with various experimentally observable dynamical phenomena in the ionic solutions.
general
023414456
1English
2MEDLINE/PubMed (U.S. National Library of Medicine)
310.1021/jp400441e
4MEDLINE/PubMed (NLM)
sourceidmedline
recordidmedline23414456
issn
015205207
11520-5207
rsrctypearticle
creationdate2013
addtitleThe journal of physical chemistry. B
searchscope
0medline
1nlm_medline
2MEDLINE
scope
0medline
1nlm_medline
2MEDLINE
lsr4120130314
citationpf 2992 vol 117 issue 10
startdate20130314
enddate20130314
lsr30VSR-Enriched:[pqid, subject, galeid, issn]
sort
titleMicroscopic origin of the deviation from Stokes-Einstein behavior observed in dynamics of the KSCN aqueous solutions: a MD simulation study
authorZhang, Qiang ; Xie, Wenjun ; Bian, Hongtao ; Gao, Yi Qin ; Zheng, Junrong ; Zhuang, Wei
creationdate20130314
lso0120130314
facets
frbrgroupid7691713367669798756
frbrtype5
newrecords20190701
languageeng
creationdate2013
collectionMEDLINE/PubMed (NLM)
prefilterarticles
rsrctypearticles
creatorcontrib
0Zhang, Qiang
1Xie, Wenjun
2Bian, Hongtao
3Gao, Yi Qin
4Zheng, Junrong
5Zhuang, Wei
jtitleJournal Of Physical Chemistry. B
toplevelpeer_reviewed
delivery
delcategoryRemote Search Resource
fulltextno_fulltext
addata
aulast
0Zhang
1Xie
2Bian
3Gao
4Zheng
5Zhuang
aufirst
0Qiang
1Wenjun
2Hongtao
3Yi Qin
4Junrong
5Wei
au
0Zhang, Qiang
1Xie, Wenjun
2Bian, Hongtao
3Gao, Yi Qin
4Zheng, Junrong
5Zhuang, Wei
atitleMicroscopic origin of the deviation from Stokes-Einstein behavior observed in dynamics of the KSCN aqueous solutions: a MD simulation study
jtitleThe journal of physical chemistry. B
risdate20130314
volume117
issue10
spage2992
pages2992-3004
eissn1520-5207
formatjournal
genrearticle
ristypeJOUR
abstractMolecular dynamics simulations were carried out to investigate the microscopic origin of the deviation from Stokes-Einstein behavior observed in the dynamics of KSCN aqueous solutions. When the solution becomes more concentrated, the rotational mobilities of SCN(-) and water bifurcate significantly as also observed in the experimental ultrafast infrared measurements. The translational mobilities of different components, on the other hand, have similar concentration dependences. Furthermore, when concentrating the solution, the mobilities increase slightly first and then reduce afterward. Our simulations revealed that these phenomena observed in the dynamics originate from the ion assembling in the solution. The RDF and pair residence time analysis further suggest the ion pairing effect has significant contribution to the ion assembling. Results herein thus provide a microscopic insight on the origin of the ion assembling phenomenon and its connection with various experimentally observable dynamical phenomena in the ionic solutions.
doi10.1021/jp400441e
pmid23414456
issn15206106
oafree_for_read
date2013-03-14