Making and breaking of small water clusters: A combined quantum chemical and molecular dynamics approach.
Identifieur interne : 000624 ( PubMed/Corpus ); précédent : 000623; suivant : 000625Making and breaking of small water clusters: A combined quantum chemical and molecular dynamics approach.
Auteurs : Dhivya ManogaranSource :
- Journal of computational chemistry [ 1096-987X ] ; 2019.
Abstract
We present a combined quantum chemical and molecular dynamics study of cyclic and noncyclic water n-mers ([(H2 O]n , n = 2-6) at four different temperatures and showcase that the dynamics of small water clusters can reproduce the known properties of bulk water reasonably well. We investigate the making and breaking of the water clusters by computing the hydrogen bond strengths, average lifetimes, and relative stabilities, which are important to understand the complex solution dynamics. We compare the behavior of water clusters in the gas phase and in the solution phase as well as the variation in the properties as a function of cluster size and highlight the notably more interesting cluster dynamics of the water trimer when compared to the other water clusters. © 2019 Wiley Periodicals, Inc.
DOI: 10.1002/jcc.25811
PubMed: 30828844
Links to Exploration step
pubmed:30828844Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Making and breaking of small water clusters: A combined quantum chemical and molecular dynamics approach.</title>
<author><name sortKey="Manogaran, Dhivya" sort="Manogaran, Dhivya" uniqKey="Manogaran D" first="Dhivya" last="Manogaran">Dhivya Manogaran</name>
<affiliation><nlm:affiliation>Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012, Karnataka, India.</nlm:affiliation>
</affiliation>
</author>
</titleStmt>
<publicationStmt><idno type="wicri:source">PubMed</idno>
<date when="2019">2019</date>
<idno type="RBID">pubmed:30828844</idno>
<idno type="pmid">30828844</idno>
<idno type="doi">10.1002/jcc.25811</idno>
<idno type="wicri:Area/PubMed/Corpus">000624</idno>
<idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Corpus" wicri:corpus="PubMed">000624</idno>
</publicationStmt>
<sourceDesc><biblStruct><analytic><title xml:lang="en">Making and breaking of small water clusters: A combined quantum chemical and molecular dynamics approach.</title>
<author><name sortKey="Manogaran, Dhivya" sort="Manogaran, Dhivya" uniqKey="Manogaran D" first="Dhivya" last="Manogaran">Dhivya Manogaran</name>
<affiliation><nlm:affiliation>Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012, Karnataka, India.</nlm:affiliation>
</affiliation>
</author>
</analytic>
<series><title level="j">Journal of computational chemistry</title>
<idno type="eISSN">1096-987X</idno>
<imprint><date when="2019" type="published">2019</date>
</imprint>
</series>
</biblStruct>
</sourceDesc>
</fileDesc>
<profileDesc><textClass></textClass>
</profileDesc>
</teiHeader>
<front><div type="abstract" xml:lang="en">We present a combined quantum chemical and molecular dynamics study of cyclic and noncyclic water n-mers ([(H<sub>2</sub>
O]<sub>n</sub>
, n = 2-6) at four different temperatures and showcase that the dynamics of small water clusters can reproduce the known properties of bulk water reasonably well. We investigate the making and breaking of the water clusters by computing the hydrogen bond strengths, average lifetimes, and relative stabilities, which are important to understand the complex solution dynamics. We compare the behavior of water clusters in the gas phase and in the solution phase as well as the variation in the properties as a function of cluster size and highlight the notably more interesting cluster dynamics of the water trimer when compared to the other water clusters. © 2019 Wiley Periodicals, Inc.</div>
</front>
</TEI>
<pubmed><MedlineCitation Status="PubMed-not-MEDLINE" Owner="NLM"><PMID Version="1">30828844</PMID>
<DateRevised><Year>2019</Year>
<Month>11</Month>
<Day>20</Day>
</DateRevised>
<Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1096-987X</ISSN>
<JournalIssue CitedMedium="Internet"><Volume>40</Volume>
<Issue>16</Issue>
<PubDate><Year>2019</Year>
<Month>Jun</Month>
<Day>15</Day>
</PubDate>
</JournalIssue>
<Title>Journal of computational chemistry</Title>
<ISOAbbreviation>J Comput Chem</ISOAbbreviation>
</Journal>
<ArticleTitle>Making and breaking of small water clusters: A combined quantum chemical and molecular dynamics approach.</ArticleTitle>
<Pagination><MedlinePgn>1556-1569</MedlinePgn>
</Pagination>
<ELocationID EIdType="doi" ValidYN="Y">10.1002/jcc.25811</ELocationID>
<Abstract><AbstractText>We present a combined quantum chemical and molecular dynamics study of cyclic and noncyclic water n-mers ([(H<sub>2</sub>
O]<sub>n</sub>
, n = 2-6) at four different temperatures and showcase that the dynamics of small water clusters can reproduce the known properties of bulk water reasonably well. We investigate the making and breaking of the water clusters by computing the hydrogen bond strengths, average lifetimes, and relative stabilities, which are important to understand the complex solution dynamics. We compare the behavior of water clusters in the gas phase and in the solution phase as well as the variation in the properties as a function of cluster size and highlight the notably more interesting cluster dynamics of the water trimer when compared to the other water clusters. © 2019 Wiley Periodicals, Inc.</AbstractText>
<CopyrightInformation>© 2019 Wiley Periodicals, Inc.</CopyrightInformation>
</Abstract>
<AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Manogaran</LastName>
<ForeName>Dhivya</ForeName>
<Initials>D</Initials>
<Identifier Source="ORCID">https://orcid.org/0000-0003-0332-6308</Identifier>
<AffiliationInfo><Affiliation>Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012, Karnataka, India.</Affiliation>
</AffiliationInfo>
</Author>
</AuthorList>
<Language>eng</Language>
<GrantList CompleteYN="Y"><Grant><GrantID>F.4-2/2006 (BSR)/PH/15-16/0100</GrantID>
<Agency>University Grants Commission</Agency>
<Country></Country>
</Grant>
</GrantList>
<PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType>
</PublicationTypeList>
<ArticleDate DateType="Electronic"><Year>2019</Year>
<Month>03</Month>
<Day>03</Day>
</ArticleDate>
</Article>
<MedlineJournalInfo><Country>United States</Country>
<MedlineTA>J Comput Chem</MedlineTA>
<NlmUniqueID>9878362</NlmUniqueID>
<ISSNLinking>0192-8651</ISSNLinking>
</MedlineJournalInfo>
<KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">average life-times</Keyword>
<Keyword MajorTopicYN="N">cooperativity effect</Keyword>
<Keyword MajorTopicYN="N">hydrogen bond dynamics</Keyword>
<Keyword MajorTopicYN="N">hydrogen bond strength</Keyword>
<Keyword MajorTopicYN="N">water clusters</Keyword>
</KeywordList>
</MedlineCitation>
<PubmedData><History><PubMedPubDate PubStatus="received"><Year>2018</Year>
<Month>09</Month>
<Day>27</Day>
</PubMedPubDate>
<PubMedPubDate PubStatus="revised"><Year>2019</Year>
<Month>02</Month>
<Day>01</Day>
</PubMedPubDate>
<PubMedPubDate PubStatus="accepted"><Year>2019</Year>
<Month>02</Month>
<Day>10</Day>
</PubMedPubDate>
<PubMedPubDate PubStatus="pubmed"><Year>2019</Year>
<Month>3</Month>
<Day>5</Day>
<Hour>6</Hour>
<Minute>0</Minute>
</PubMedPubDate>
<PubMedPubDate PubStatus="medline"><Year>2019</Year>
<Month>3</Month>
<Day>5</Day>
<Hour>6</Hour>
<Minute>1</Minute>
</PubMedPubDate>
<PubMedPubDate PubStatus="entrez"><Year>2019</Year>
<Month>3</Month>
<Day>5</Day>
<Hour>6</Hour>
<Minute>0</Minute>
</PubMedPubDate>
</History>
<PublicationStatus>ppublish</PublicationStatus>
<ArticleIdList><ArticleId IdType="pubmed">30828844</ArticleId>
<ArticleId IdType="doi">10.1002/jcc.25811</ArticleId>
</ArticleIdList>
</PubmedData>
</pubmed>
</record>
Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Sante/explor/MersV1/Data/PubMed/Corpus
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000624 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/PubMed/Corpus/biblio.hfd -nk 000624 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien |wiki= Sante |area= MersV1 |flux= PubMed |étape= Corpus |type= RBID |clé= pubmed:30828844 |texte= Making and breaking of small water clusters: A combined quantum chemical and molecular dynamics approach. }}
Pour générer des pages wiki
HfdIndexSelect -h $EXPLOR_AREA/Data/PubMed/Corpus/RBID.i -Sk "pubmed:30828844" \ | HfdSelect -Kh $EXPLOR_AREA/Data/PubMed/Corpus/biblio.hfd \ | NlmPubMed2Wicri -a MersV1
This area was generated with Dilib version V0.6.33. |