Accurate Relative Energies and Binding Energies of Large Ice-Liquid Water Clusters and Periodic Structures.
Identifieur interne : 000F01 ( Main/Curation ); précédent : 000F00; suivant : 000F02Accurate Relative Energies and Binding Energies of Large Ice-Liquid Water Clusters and Periodic Structures.
Auteurs : Lei Zhang [République populaire de Chine] ; Wei Li [République populaire de Chine] ; Tao Fang [République populaire de Chine] ; Shuhua Li [République populaire de Chine]Source :
- The journal of physical chemistry. A [ 1520-5215 ] ; 2017.
Abstract
Relative energies and binding energies are crucial quantities that determine various molecular properties of ice and water. We developed a new effective method to compute those energies of bulk ice-liquid water systems. In this work, ten ice-liquid 144-mers and ten periodic ice-liquid (H2O)64 systems are taken from the molecular dynamics simulations in the melting process of ice-Ih crystals. They are investigated at the levels of density functional theory (DFT), explicitly correlated second-order Møller-Plesset perturbation theory (MP2-F12), and coupled-cluster singles and doubles with noniterative triples corrections [CCSD(T)-F12b] in the framework of generalized energy-based fragmentation approach. Our results show that the changing of noncovalent interactions significantly influences the performances of DFT and electron correlation methods for those systems in the melting process of ice. Various DFT methods predict quite different results for ice and mixed ice-liquid structures but give similar results for pure liquid ones. It also explains why many DFT-based simulations lead to inaccurate densities of ice and liquid water. The CCSD(T)-F12b results suggest that the MP2-F12 method provides satisfactory results and is expected to be employed to simulate the phase transitions of ice crystal.
DOI: 10.1021/acs.jpca.7b03376
PubMed: 28414444
Links toward previous steps (curation, corpus...)
- to stream PubMed, to step Corpus: Pour aller vers cette notice dans l'étape Curation :000D18
- to stream PubMed, to step Curation: Pour aller vers cette notice dans l'étape Curation :000D18
- to stream PubMed, to step Checkpoint: Pour aller vers cette notice dans l'étape Curation :000E01
- to stream Ncbi, to step Merge: Pour aller vers cette notice dans l'étape Curation :001A14
- to stream Ncbi, to step Curation: Pour aller vers cette notice dans l'étape Curation :001A14
- to stream Ncbi, to step Checkpoint: Pour aller vers cette notice dans l'étape Curation :001A14
- to stream Main, to step Merge: Pour aller vers cette notice dans l'étape Curation :000F04
Links to Exploration step
pubmed:28414444Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Accurate Relative Energies and Binding Energies of Large Ice-Liquid Water Clusters and Periodic Structures.</title>
<author><name sortKey="Zhang, Lei" sort="Zhang, Lei" uniqKey="Zhang L" first="Lei" last="Zhang">Lei Zhang</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, China.</nlm:affiliation>
<country xml:lang="fr">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>
<wicri:noRegion>Nanjing 210023</wicri:noRegion>
</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, China.</nlm:affiliation>
<country xml:lang="fr">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>
<wicri:noRegion>Nanjing 210023</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Fang, Tao" sort="Fang, Tao" uniqKey="Fang T" first="Tao" last="Fang">Tao Fang</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, China.</nlm:affiliation>
<country xml:lang="fr">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>
<wicri:noRegion>Nanjing 210023</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Li, Shuhua" sort="Li, Shuhua" uniqKey="Li S" first="Shuhua" last="Li">Shuhua 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, China.</nlm:affiliation>
<country xml:lang="fr">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>
<wicri:noRegion>Nanjing 210023</wicri:noRegion>
</affiliation>
</author>
</titleStmt>
<publicationStmt><idno type="wicri:source">PubMed</idno>
<date when="2017">2017</date>
<idno type="RBID">pubmed:28414444</idno>
<idno type="pmid">28414444</idno>
<idno type="doi">10.1021/acs.jpca.7b03376</idno>
<idno type="wicri:Area/PubMed/Corpus">000D18</idno>
<idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Corpus" wicri:corpus="PubMed">000D18</idno>
<idno type="wicri:Area/PubMed/Curation">000D18</idno>
<idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Curation">000D18</idno>
<idno type="wicri:Area/PubMed/Checkpoint">000E01</idno>
<idno type="wicri:explorRef" wicri:stream="Checkpoint" wicri:step="PubMed">000E01</idno>
<idno type="wicri:Area/Ncbi/Merge">001A14</idno>
<idno type="wicri:Area/Ncbi/Curation">001A14</idno>
<idno type="wicri:Area/Ncbi/Checkpoint">001A14</idno>
<idno type="wicri:Area/Main/Merge">000F04</idno>
<idno type="wicri:Area/Main/Curation">000F01</idno>
</publicationStmt>
<sourceDesc><biblStruct><analytic><title xml:lang="en">Accurate Relative Energies and Binding Energies of Large Ice-Liquid Water Clusters and Periodic Structures.</title>
<author><name sortKey="Zhang, Lei" sort="Zhang, Lei" uniqKey="Zhang L" first="Lei" last="Zhang">Lei Zhang</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, China.</nlm:affiliation>
<country xml:lang="fr">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>
<wicri:noRegion>Nanjing 210023</wicri:noRegion>
</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, China.</nlm:affiliation>
<country xml:lang="fr">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>
<wicri:noRegion>Nanjing 210023</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Fang, Tao" sort="Fang, Tao" uniqKey="Fang T" first="Tao" last="Fang">Tao Fang</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, China.</nlm:affiliation>
<country xml:lang="fr">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>
<wicri:noRegion>Nanjing 210023</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Li, Shuhua" sort="Li, Shuhua" uniqKey="Li S" first="Shuhua" last="Li">Shuhua 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, China.</nlm:affiliation>
<country xml:lang="fr">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>
<wicri:noRegion>Nanjing 210023</wicri:noRegion>
</affiliation>
</author>
</analytic>
<series><title level="j">The journal of physical chemistry. A</title>
<idno type="eISSN">1520-5215</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">Relative energies and binding energies are crucial quantities that determine various molecular properties of ice and water. We developed a new effective method to compute those energies of bulk ice-liquid water systems. In this work, ten ice-liquid 144-mers and ten periodic ice-liquid (H<sub>2</sub>
O)<sub>64</sub>
systems are taken from the molecular dynamics simulations in the melting process of ice-Ih crystals. They are investigated at the levels of density functional theory (DFT), explicitly correlated second-order Møller-Plesset perturbation theory (MP2-F12), and coupled-cluster singles and doubles with noniterative triples corrections [CCSD(T)-F12b] in the framework of generalized energy-based fragmentation approach. Our results show that the changing of noncovalent interactions significantly influences the performances of DFT and electron correlation methods for those systems in the melting process of ice. Various DFT methods predict quite different results for ice and mixed ice-liquid structures but give similar results for pure liquid ones. It also explains why many DFT-based simulations lead to inaccurate densities of ice and liquid water. The CCSD(T)-F12b results suggest that the MP2-F12 method provides satisfactory results and is expected to be employed to simulate the phase transitions of ice crystal.</div>
</front>
</TEI>
</record>
Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Sante/explor/MersV1/Data/Main/Curation
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000F01 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Main/Curation/biblio.hfd -nk 000F01 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien |wiki= Sante |area= MersV1 |flux= Main |étape= Curation |type= RBID |clé= pubmed:28414444 |texte= Accurate Relative Energies and Binding Energies of Large Ice-Liquid Water Clusters and Periodic Structures. }}
Pour générer des pages wiki
HfdIndexSelect -h $EXPLOR_AREA/Data/Main/Curation/RBID.i -Sk "pubmed:28414444" \ | HfdSelect -Kh $EXPLOR_AREA/Data/Main/Curation/biblio.hfd \ | NlmPubMed2Wicri -a MersV1
![]() | This area was generated with Dilib version V0.6.33. | ![]() |