Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water?
Identifieur interne : 000E45 ( PubMed/Curation ); précédent : 000E44; suivant : 000E46Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water?
Auteurs : Yunwen Tao [États-Unis] ; Wenli Zou [États-Unis] ; Junteng Jia [République populaire de Chine] ; Wei Li [République populaire de Chine] ; Dieter Cremer [États-Unis]Source :
- Journal of chemical theory and computation [ 1549-9626 ] ; 2017.
Abstract
The properties of liquid water are intimately related to the H-bond network among the individual water molecules. Utilizing vibrational spectroscopy and modeling water with DFT-optimized water clusters (6-mers and 50-mers), 16 out of a possible 36 different types of H-bonds are identified and ordered according to their intrinsic strength. The strongest H-bonds are obtained as a result of a concerted push-pull effect of four peripheral water molecules, which polarize the electron density in a way that supports charge transfer and partial covalent character of the targeted H-bond. For water molecules with tetra- and pentacoordinated O atoms, H-bonding is often associated with a geometrically unfavorable positioning of the acceptor lone pair and donor σ*(OH) orbitals so that electrostatic rather than covalent interactions increasingly dominate H-bonding. There is a striking linear dependence between the intrinsic strength of H-bonding as measured by the local H-bond stretching force constant and the delocalization energy associated with charge transfer. Molecular dynamics simulations for 1000-mers reveal that with increasing temperature weak, preferentially electrostatic H-bonds are broken, whereas the number of strong H-bonds increases. An explanation for the question why warm water freezes faster than cold water is given on a molecular basis.
DOI: 10.1021/acs.jctc.6b00735
PubMed: 27996255
Links toward previous steps (curation, corpus...)
- to stream PubMed, to step Corpus: Pour aller vers cette notice dans l'étape Curation :000E45
Links to Exploration step
pubmed:27996255Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water?</title><author><name sortKey="Tao, Yunwen" sort="Tao, Yunwen" uniqKey="Tao Y" first="Yunwen" last="Tao">Yunwen Tao</name><affiliation wicri:level="1"><nlm:affiliation>Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University , 3215 Daniel Avenue, Dallas, Texas 75275-0314, United States.</nlm:affiliation><country xml:lang="fr">États-Unis</country><wicri:regionArea>Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University , 3215 Daniel Avenue, Dallas, Texas 75275-0314</wicri:regionArea></affiliation></author><author><name sortKey="Zou, Wenli" sort="Zou, Wenli" uniqKey="Zou W" first="Wenli" last="Zou">Wenli Zou</name><affiliation wicri:level="1"><nlm:affiliation>Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University , 3215 Daniel Avenue, Dallas, Texas 75275-0314, United States.</nlm:affiliation><country xml:lang="fr">États-Unis</country><wicri:regionArea>Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University , 3215 Daniel Avenue, Dallas, Texas 75275-0314</wicri:regionArea></affiliation></author><author><name sortKey="Jia, Junteng" sort="Jia, Junteng" uniqKey="Jia J" first="Junteng" last="Jia">Junteng Jia</name><affiliation wicri:level="1"><nlm:affiliation>Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering, Nanjing University , Nanjing 210023, P. R. China.</nlm:affiliation><country xml:lang="fr" wicri:curation="lc">République populaire de Chine</country><wicri:regionArea>Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering, Nanjing University , Nanjing 210023</wicri:regionArea></affiliation></author><author><name sortKey="Li, Wei" sort="Li, Wei" uniqKey="Li W" first="Wei" last="Li">Wei Li</name><affiliation wicri:level="1"><nlm:affiliation>Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering, Nanjing University , Nanjing 210023, P. R. China.</nlm:affiliation><country xml:lang="fr" wicri:curation="lc">République populaire de Chine</country><wicri:regionArea>Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering, Nanjing University , Nanjing 210023</wicri:regionArea></affiliation></author><author><name sortKey="Cremer, Dieter" sort="Cremer, Dieter" uniqKey="Cremer D" first="Dieter" last="Cremer">Dieter Cremer</name><affiliation wicri:level="1"><nlm:affiliation>Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University , 3215 Daniel Avenue, Dallas, Texas 75275-0314, United States.</nlm:affiliation><country xml:lang="fr">États-Unis</country><wicri:regionArea>Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University , 3215 Daniel Avenue, Dallas, Texas 75275-0314</wicri:regionArea></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2017">2017</date><idno type="RBID">pubmed:27996255</idno><idno type="pmid">27996255</idno><idno type="doi">10.1021/acs.jctc.6b00735</idno><idno type="wicri:Area/PubMed/Corpus">000E45</idno><idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Corpus" wicri:corpus="PubMed">000E45</idno><idno type="wicri:Area/PubMed/Curation">000E45</idno><idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Curation">000E45</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water?</title><author><name sortKey="Tao, Yunwen" sort="Tao, Yunwen" uniqKey="Tao Y" first="Yunwen" last="Tao">Yunwen Tao</name><affiliation wicri:level="1"><nlm:affiliation>Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University , 3215 Daniel Avenue, Dallas, Texas 75275-0314, United States.</nlm:affiliation><country xml:lang="fr">États-Unis</country><wicri:regionArea>Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University , 3215 Daniel Avenue, Dallas, Texas 75275-0314</wicri:regionArea></affiliation></author><author><name sortKey="Zou, Wenli" sort="Zou, Wenli" uniqKey="Zou W" first="Wenli" last="Zou">Wenli Zou</name><affiliation wicri:level="1"><nlm:affiliation>Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University , 3215 Daniel Avenue, Dallas, Texas 75275-0314, United States.</nlm:affiliation><country xml:lang="fr">États-Unis</country><wicri:regionArea>Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University , 3215 Daniel Avenue, Dallas, Texas 75275-0314</wicri:regionArea></affiliation></author><author><name sortKey="Jia, Junteng" sort="Jia, Junteng" uniqKey="Jia J" first="Junteng" last="Jia">Junteng Jia</name><affiliation wicri:level="1"><nlm:affiliation>Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering, Nanjing University , Nanjing 210023, P. R. China.</nlm:affiliation><country xml:lang="fr" wicri:curation="lc">République populaire de Chine</country><wicri:regionArea>Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering, Nanjing University , Nanjing 210023</wicri:regionArea></affiliation></author><author><name sortKey="Li, Wei" sort="Li, Wei" uniqKey="Li W" first="Wei" last="Li">Wei Li</name><affiliation wicri:level="1"><nlm:affiliation>Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering, Nanjing University , Nanjing 210023, P. R. China.</nlm:affiliation><country xml:lang="fr" wicri:curation="lc">République populaire de Chine</country><wicri:regionArea>Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering, Nanjing University , Nanjing 210023</wicri:regionArea></affiliation></author><author><name sortKey="Cremer, Dieter" sort="Cremer, Dieter" uniqKey="Cremer D" first="Dieter" last="Cremer">Dieter Cremer</name><affiliation wicri:level="1"><nlm:affiliation>Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University , 3215 Daniel Avenue, Dallas, Texas 75275-0314, United States.</nlm:affiliation><country xml:lang="fr">États-Unis</country><wicri:regionArea>Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University , 3215 Daniel Avenue, Dallas, Texas 75275-0314</wicri:regionArea></affiliation></author></analytic><series><title level="j">Journal of chemical theory and computation</title><idno type="eISSN">1549-9626</idno><imprint><date when="2017" type="published">2017</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The properties of liquid water are intimately related to the H-bond network among the individual water molecules. Utilizing vibrational spectroscopy and modeling water with DFT-optimized water clusters (6-mers and 50-mers), 16 out of a possible 36 different types of H-bonds are identified and ordered according to their intrinsic strength. The strongest H-bonds are obtained as a result of a concerted push-pull effect of four peripheral water molecules, which polarize the electron density in a way that supports charge transfer and partial covalent character of the targeted H-bond. For water molecules with tetra- and pentacoordinated O atoms, H-bonding is often associated with a geometrically unfavorable positioning of the acceptor lone pair and donor σ<sup>*</sup>(OH) orbitals so that electrostatic rather than covalent interactions increasingly dominate H-bonding. There is a striking linear dependence between the intrinsic strength of H-bonding as measured by the local H-bond stretching force constant and the delocalization energy associated with charge transfer. Molecular dynamics simulations for 1000-mers reveal that with increasing temperature weak, preferentially electrostatic H-bonds are broken, whereas the number of strong H-bonds increases. An explanation for the question why warm water freezes faster than cold water is given on a molecular basis.</div></front></TEI><pubmed><MedlineCitation Status="PubMed-not-MEDLINE" Owner="NLM"><PMID Version="1">27996255</PMID><DateCompleted><Year>2017</Year><Month>06</Month><Day>06</Day></DateCompleted><DateRevised><Year>2017</Year><Month>06</Month><Day>06</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1549-9626</ISSN><JournalIssue CitedMedium="Internet"><Volume>13</Volume><Issue>1</Issue><PubDate><Year>2017</Year><Month>01</Month><Day>10</Day></PubDate></JournalIssue><Title>Journal of chemical theory and computation</Title><ISOAbbreviation>J Chem Theory Comput</ISOAbbreviation></Journal><ArticleTitle>Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water?</ArticleTitle><Pagination><MedlinePgn>55-76</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1021/acs.jctc.6b00735</ELocationID><Abstract><AbstractText>The properties of liquid water are intimately related to the H-bond network among the individual water molecules. Utilizing vibrational spectroscopy and modeling water with DFT-optimized water clusters (6-mers and 50-mers), 16 out of a possible 36 different types of H-bonds are identified and ordered according to their intrinsic strength. The strongest H-bonds are obtained as a result of a concerted push-pull effect of four peripheral water molecules, which polarize the electron density in a way that supports charge transfer and partial covalent character of the targeted H-bond. For water molecules with tetra- and pentacoordinated O atoms, H-bonding is often associated with a geometrically unfavorable positioning of the acceptor lone pair and donor σ<sup>*</sup>(OH) orbitals so that electrostatic rather than covalent interactions increasingly dominate H-bonding. There is a striking linear dependence between the intrinsic strength of H-bonding as measured by the local H-bond stretching force constant and the delocalization energy associated with charge transfer. Molecular dynamics simulations for 1000-mers reveal that with increasing temperature weak, preferentially electrostatic H-bonds are broken, whereas the number of strong H-bonds increases. An explanation for the question why warm water freezes faster than cold water is given on a molecular basis.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Tao</LastName><ForeName>Yunwen</ForeName><Initials>Y</Initials><AffiliationInfo><Affiliation>Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University , 3215 Daniel Avenue, Dallas, Texas 75275-0314, United States.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Zou</LastName><ForeName>Wenli</ForeName><Initials>W</Initials><AffiliationInfo><Affiliation>Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University , 3215 Daniel Avenue, Dallas, Texas 75275-0314, United States.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Jia</LastName><ForeName>Junteng</ForeName><Initials>J</Initials><AffiliationInfo><Affiliation>Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering, Nanjing University , Nanjing 210023, P. R. China.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Li</LastName><ForeName>Wei</ForeName><Initials>W</Initials><AffiliationInfo><Affiliation>Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering, Nanjing University , Nanjing 210023, P. R. China.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Cremer</LastName><ForeName>Dieter</ForeName><Initials>D</Initials><Identifier Source="ORCID">0000-0002-6213-5555</Identifier><AffiliationInfo><Affiliation>Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University , 3215 Daniel Avenue, Dallas, Texas 75275-0314, United States.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2016</Year><Month>12</Month><Day>20</Day></ArticleDate></Article><MedlineJournalInfo><Country>United States</Country><MedlineTA>J Chem Theory Comput</MedlineTA><NlmUniqueID>101232704</NlmUniqueID><ISSNLinking>1549-9618</ISSNLinking></MedlineJournalInfo></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="pubmed"><Year>2016</Year><Month>12</Month><Day>21</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2016</Year><Month>12</Month><Day>21</Day><Hour>6</Hour><Minute>1</Minute></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2016</Year><Month>12</Month><Day>21</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">27996255</ArticleId><ArticleId IdType="doi">10.1021/acs.jctc.6b00735</ArticleId></ArticleIdList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Sante/explor/MersV1/Data/PubMed/Curation
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000E45 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/PubMed/Curation/biblio.hfd -nk 000E45 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Sante
|area= MersV1
|flux= PubMed
|étape= Curation
|type= RBID
|clé= pubmed:27996255
|texte= Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water?
}}
Pour générer des pages wiki
HfdIndexSelect -h $EXPLOR_AREA/Data/PubMed/Curation/RBID.i -Sk "pubmed:27996255" \
| HfdSelect -Kh $EXPLOR_AREA/Data/PubMed/Curation/biblio.hfd \
| NlmPubMed2Wicri -a MersV1
| This area was generated with Dilib version V0.6.33. |  |