Mechanical Interpretation of Coarse-grained Stiffness Matrix Based on Elastic-body Modeling of Molecular Assemblies
We have been developing a method for coarse-graining the low-frequency vibration modes of molecular assemblies, which affords a numerical representation of the down-sized stiffness matrix. In this study, we present an analytical representation of the stiffness matrix based on the elastic-body modeli...
Gespeichert in:
| Veröffentlicht in: | Journal of computer chemistry, Japan Japan, 2022, Vol.21 (4), p.99-102, Article 2023-0006 |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng ; jpn |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 102 |
|---|---|
| container_issue | 4 |
| container_start_page | 99 |
| container_title | Journal of computer chemistry, Japan |
| container_volume | 21 |
| creator | HOUJOU, Hirohiko NAKAJIMA, Hirota OKAMURA, Shota KIKUOKA, Ryutaro |
| description | We have been developing a method for coarse-graining the low-frequency vibration modes of molecular assemblies, which affords a numerical representation of the down-sized stiffness matrix. In this study, we present an analytical representation of the stiffness matrix based on the elastic-body modeling of molecular assemblies. Comparison between the numerical and analytical data allows the 13 parameters regarding the dimension and mechanical properties of the putative elastic body. The results for 57 molecular dimers with various hydrogen-bond multiplicity demonstrate that the obtained parameters were physically reasonable and well-reproduced the wavenumbers of normal-mode vibrations. |
| doi_str_mv | 10.2477/jccj.2023-0006 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_2864819025</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2864819025</sourcerecordid><originalsourceid>FETCH-LOGICAL-c192t-b20456b9d1fa0507ab9ef6e6d1f31a3611cf2f62b75aba0805f94384fc462a443</originalsourceid><addsrcrecordid>eNotkE1LAzEQhhdRsNRePQc8b83XJrvHWqoWunhQz2GSJjVlu6lJCvbfu0t7mpmXh3fgKYpHgueUS_m8N2Y_p5iyEmMsbooJYVyWrKb89roTKeR9MUvJ6wGRFSZVMylSa80P9N5Ah9Z9tvEYbYbsQ4-CQ8sAMdlyF8H3dos-s3eutymhFnL0f-gF0hAP7KqDlL0pddieURu2tvP9bmxoQ2fNqYOIFinZg-68TQ_FnYMu2dl1Tovv19XX8r3cfLytl4tNaUhDc6kp5pXQzZY4wBWWoBvrhBXDzQgwQYhx1AmqZQUacI0r13BWc2e4oMA5mxZPl95jDL8nm7Lah1Psh5eK1oLXpMG0Gqj5hTIxpBStU8foDxDPimA1ulWjWzW6VaNb9g9T3G3u</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2864819025</pqid></control><display><type>article</type><title>Mechanical Interpretation of Coarse-grained Stiffness Matrix Based on Elastic-body Modeling of Molecular Assemblies</title><source>J-STAGE Free</source><source>Full-Text Journals in Chemistry (Open access)</source><source>EZB Electronic Journals Library</source><creator>HOUJOU, Hirohiko ; NAKAJIMA, Hirota ; OKAMURA, Shota ; KIKUOKA, Ryutaro</creator><creatorcontrib>HOUJOU, Hirohiko ; NAKAJIMA, Hirota ; OKAMURA, Shota ; KIKUOKA, Ryutaro</creatorcontrib><description>We have been developing a method for coarse-graining the low-frequency vibration modes of molecular assemblies, which affords a numerical representation of the down-sized stiffness matrix. In this study, we present an analytical representation of the stiffness matrix based on the elastic-body modeling of molecular assemblies. Comparison between the numerical and analytical data allows the 13 parameters regarding the dimension and mechanical properties of the putative elastic body. The results for 57 molecular dimers with various hydrogen-bond multiplicity demonstrate that the obtained parameters were physically reasonable and well-reproduced the wavenumbers of normal-mode vibrations.</description><identifier>ISSN: 1347-1767</identifier><identifier>EISSN: 1347-3824</identifier><identifier>DOI: 10.2477/jccj.2023-0006</identifier><language>eng ; jpn</language><publisher>Tokyo: Japan Science and Technology Agency</publisher><subject>Assemblies ; Elastic bodies ; Granulation ; Hydrogen bonds ; Mathematical models ; Mechanical properties ; Parameters ; Representations ; Stiffness matrix ; Vibration mode</subject><ispartof>Journal of computer chemistry, Japan, 2022, Vol.21 (4), p.99-102, Article 2023-0006</ispartof><rights>Copyright Japan Science and Technology Agency 2022</rights><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c192t-b20456b9d1fa0507ab9ef6e6d1f31a3611cf2f62b75aba0805f94384fc462a443</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,4022,27922,27923,27924</link.rule.ids></links><search><creatorcontrib>HOUJOU, Hirohiko</creatorcontrib><creatorcontrib>NAKAJIMA, Hirota</creatorcontrib><creatorcontrib>OKAMURA, Shota</creatorcontrib><creatorcontrib>KIKUOKA, Ryutaro</creatorcontrib><title>Mechanical Interpretation of Coarse-grained Stiffness Matrix Based on Elastic-body Modeling of Molecular Assemblies</title><title>Journal of computer chemistry, Japan</title><description>We have been developing a method for coarse-graining the low-frequency vibration modes of molecular assemblies, which affords a numerical representation of the down-sized stiffness matrix. In this study, we present an analytical representation of the stiffness matrix based on the elastic-body modeling of molecular assemblies. Comparison between the numerical and analytical data allows the 13 parameters regarding the dimension and mechanical properties of the putative elastic body. The results for 57 molecular dimers with various hydrogen-bond multiplicity demonstrate that the obtained parameters were physically reasonable and well-reproduced the wavenumbers of normal-mode vibrations.</description><subject>Assemblies</subject><subject>Elastic bodies</subject><subject>Granulation</subject><subject>Hydrogen bonds</subject><subject>Mathematical models</subject><subject>Mechanical properties</subject><subject>Parameters</subject><subject>Representations</subject><subject>Stiffness matrix</subject><subject>Vibration mode</subject><issn>1347-1767</issn><issn>1347-3824</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNotkE1LAzEQhhdRsNRePQc8b83XJrvHWqoWunhQz2GSJjVlu6lJCvbfu0t7mpmXh3fgKYpHgueUS_m8N2Y_p5iyEmMsbooJYVyWrKb89roTKeR9MUvJ6wGRFSZVMylSa80P9N5Ah9Z9tvEYbYbsQ4-CQ8sAMdlyF8H3dos-s3eutymhFnL0f-gF0hAP7KqDlL0pddieURu2tvP9bmxoQ2fNqYOIFinZg-68TQ_FnYMu2dl1Tovv19XX8r3cfLytl4tNaUhDc6kp5pXQzZY4wBWWoBvrhBXDzQgwQYhx1AmqZQUacI0r13BWc2e4oMA5mxZPl95jDL8nm7Lah1Psh5eK1oLXpMG0Gqj5hTIxpBStU8foDxDPimA1ulWjWzW6VaNb9g9T3G3u</recordid><startdate>2022</startdate><enddate>2022</enddate><creator>HOUJOU, Hirohiko</creator><creator>NAKAJIMA, Hirota</creator><creator>OKAMURA, Shota</creator><creator>KIKUOKA, Ryutaro</creator><general>Japan Science and Technology Agency</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SC</scope><scope>8FD</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope></search><sort><creationdate>2022</creationdate><title>Mechanical Interpretation of Coarse-grained Stiffness Matrix Based on Elastic-body Modeling of Molecular Assemblies</title><author>HOUJOU, Hirohiko ; NAKAJIMA, Hirota ; OKAMURA, Shota ; KIKUOKA, Ryutaro</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c192t-b20456b9d1fa0507ab9ef6e6d1f31a3611cf2f62b75aba0805f94384fc462a443</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng ; jpn</language><creationdate>2022</creationdate><topic>Assemblies</topic><topic>Elastic bodies</topic><topic>Granulation</topic><topic>Hydrogen bonds</topic><topic>Mathematical models</topic><topic>Mechanical properties</topic><topic>Parameters</topic><topic>Representations</topic><topic>Stiffness matrix</topic><topic>Vibration mode</topic><toplevel>online_resources</toplevel><creatorcontrib>HOUJOU, Hirohiko</creatorcontrib><creatorcontrib>NAKAJIMA, Hirota</creatorcontrib><creatorcontrib>OKAMURA, Shota</creatorcontrib><creatorcontrib>KIKUOKA, Ryutaro</creatorcontrib><collection>CrossRef</collection><collection>Computer and Information Systems Abstracts</collection><collection>Technology Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><jtitle>Journal of computer chemistry, Japan</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>HOUJOU, Hirohiko</au><au>NAKAJIMA, Hirota</au><au>OKAMURA, Shota</au><au>KIKUOKA, Ryutaro</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Mechanical Interpretation of Coarse-grained Stiffness Matrix Based on Elastic-body Modeling of Molecular Assemblies</atitle><jtitle>Journal of computer chemistry, Japan</jtitle><date>2022</date><risdate>2022</risdate><volume>21</volume><issue>4</issue><spage>99</spage><epage>102</epage><pages>99-102</pages><artnum>2023-0006</artnum><issn>1347-1767</issn><eissn>1347-3824</eissn><abstract>We have been developing a method for coarse-graining the low-frequency vibration modes of molecular assemblies, which affords a numerical representation of the down-sized stiffness matrix. In this study, we present an analytical representation of the stiffness matrix based on the elastic-body modeling of molecular assemblies. Comparison between the numerical and analytical data allows the 13 parameters regarding the dimension and mechanical properties of the putative elastic body. The results for 57 molecular dimers with various hydrogen-bond multiplicity demonstrate that the obtained parameters were physically reasonable and well-reproduced the wavenumbers of normal-mode vibrations.</abstract><cop>Tokyo</cop><pub>Japan Science and Technology Agency</pub><doi>10.2477/jccj.2023-0006</doi><tpages>4</tpages><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1347-1767 |
| ispartof | Journal of computer chemistry, Japan, 2022, Vol.21 (4), p.99-102, Article 2023-0006 |
| issn | 1347-1767 1347-3824 |
| language | eng ; jpn |
| recordid | cdi_proquest_journals_2864819025 |
| source | J-STAGE Free; Full-Text Journals in Chemistry (Open access); EZB Electronic Journals Library |
| subjects | Assemblies Elastic bodies Granulation Hydrogen bonds Mathematical models Mechanical properties Parameters Representations Stiffness matrix Vibration mode |
| title | Mechanical Interpretation of Coarse-grained Stiffness Matrix Based on Elastic-body Modeling of Molecular Assemblies |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-10T18%3A24%3A24IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Mechanical%20Interpretation%20of%20Coarse-grained%20Stiffness%20Matrix%20Based%20on%20Elastic-body%20Modeling%20of%20Molecular%20Assemblies&rft.jtitle=Journal%20of%20computer%20chemistry,%20Japan&rft.au=HOUJOU,%20Hirohiko&rft.date=2022&rft.volume=21&rft.issue=4&rft.spage=99&rft.epage=102&rft.pages=99-102&rft.artnum=2023-0006&rft.issn=1347-1767&rft.eissn=1347-3824&rft_id=info:doi/10.2477/jccj.2023-0006&rft_dat=%3Cproquest_cross%3E2864819025%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2864819025&rft_id=info:pmid/&rfr_iscdi=true |