On the liquid–liquid phase transition of dense hydrogen
Until recently the consensus theory/computation interpretation of the challenging liquid liquid phase transition (LLPT) of high-pressure hydrogen was first order. Cheng et al. developed a machine-learnt potential (MLP) that, in larger molecular dynamics (MD) simulations, gives a continuous transitio...
Gespeichert in:
| Veröffentlicht in: | Nature (London) 2021-12, Vol.600 (7889), p.E12-E14 |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | E14 |
|---|---|
| container_issue | 7889 |
| container_start_page | E12 |
| container_title | Nature (London) |
| container_volume | 600 |
| creator | Karasiev, Valentin V. Hinz, Joshua Hu, S. X. Trickey, S. B. |
| description | Until recently the consensus theory/computation interpretation of the challenging liquid liquid phase transition (LLPT) of high-pressure hydrogen was first order. Cheng et al. developed a machine-learnt potential (MLP) that, in larger molecular dynamics (MD) simulations, gives a continuous transition instead. Here, we show that the MLP does not reproduce our still larger MD density-functional theory (MD-DFT) calculations as it should. Since the MLP is not a faithful surrogate for the MD-DFT, the Ref. 6 prediction of a supercritical atomic liquid is unfounded. |
| doi_str_mv | 10.1038/s41586-021-04078-x |
| format | Article |
| fullrecord | <record><control><sourceid>gale_osti_</sourceid><recordid>TN_cdi_osti_scitechconnect_1837432</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><galeid>A686972066</galeid><sourcerecordid>A686972066</sourcerecordid><originalsourceid>FETCH-LOGICAL-c620t-8d07cfa5b2474afd50bc45b2c7cb245535f37f6665fcf779173741d9bc9577c53</originalsourceid><addsrcrecordid>eNp90t1qFDEUB_Agiq3VF_BChvZGkaknM_may2Xxo1AsaMXLkM0kuymzyW6Sge2d7-Ab-iSmThUXVsnFZM78zoEz_BF6juEcQyveJIKpYDU0uAYCXNS7B-gYE85qwgR_iI4BGlGDaNkRepLSDQBQzMljdNSSDjcg4Bh1V77KK1MNbju6_se379Ol2qxUMlWOyieXXfBVsFVvfKmtbvsYlsY_RY-sGpJ5dv88QV_evb2ef6gvr95fzGeXtWYN5Fr0wLVVdNEQTpTtKSw0KW-a61KitKW25ZYxRq22nHeYt5zgvlvojnKuaXuCTqe5IWUnk3bZ6JUO3hudJRZFt01BLye0iWE7mpTl2iVthkF5E8YkG4ahw5h2uNCziS7VYKTzNpQt9R2XMyZYxxtgrKj6gCprm6iG4I11pbznTw94vXFb-Tc6P4DK6c3a6YNTX-01FJPNLi_VmJK8-Pxp377-t51df51_3NfNpHUMKUVj5Sa6tYq3EoO8S5ec0iVLuuSvdMldaXpx_5fHxdr0f1p-x6mAdgKpfPJLE-VNGKMv8fjf2J_4sNWB</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2610911591</pqid></control><display><type>article</type><title>On the liquid–liquid phase transition of dense hydrogen</title><source>MEDLINE</source><source>SpringerLink Journals</source><source>Nature Journals Online</source><creator>Karasiev, Valentin V. ; Hinz, Joshua ; Hu, S. X. ; Trickey, S. B.</creator><creatorcontrib>Karasiev, Valentin V. ; Hinz, Joshua ; Hu, S. X. ; Trickey, S. B. ; Univ. of Rochester, NY (United States). Lab. for Laser Energetics</creatorcontrib><description>Until recently the consensus theory/computation interpretation of the challenging liquid liquid phase transition (LLPT) of high-pressure hydrogen was first order. Cheng et al. developed a machine-learnt potential (MLP) that, in larger molecular dynamics (MD) simulations, gives a continuous transition instead. Here, we show that the MLP does not reproduce our still larger MD density-functional theory (MD-DFT) calculations as it should. Since the MLP is not a faithful surrogate for the MD-DFT, the Ref. 6 prediction of a supercritical atomic liquid is unfounded.</description><identifier>ISSN: 0028-0836</identifier><identifier>EISSN: 1476-4687</identifier><identifier>DOI: 10.1038/s41586-021-04078-x</identifier><identifier>PMID: 34912080</identifier><language>eng</language><publisher>London: Nature Publishing Group UK</publisher><subject>639/301/119/2795 ; 639/33/445/846 ; ASTRONOMY AND ASTROPHYSICS ; Chemical properties ; Chemical research ; Giant planets ; Humanities and Social Sciences ; Hydrogen ; Machine learning ; Matters Arising ; Molecular dynamics ; multidisciplinary ; Phase transformations (Statistical physics) ; Phase Transition ; Phase transitions and critical phenomena ; Science ; Science (multidisciplinary) ; Thermodynamics</subject><ispartof>Nature (London), 2021-12, Vol.600 (7889), p.E12-E14</ispartof><rights>The Author(s), under exclusive licence to Springer Nature Limited 2021</rights><rights>COPYRIGHT 2021 Nature Publishing Group</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c620t-8d07cfa5b2474afd50bc45b2c7cb245535f37f6665fcf779173741d9bc9577c53</citedby><cites>FETCH-LOGICAL-c620t-8d07cfa5b2474afd50bc45b2c7cb245535f37f6665fcf779173741d9bc9577c53</cites><orcidid>0000-0001-9224-6304 ; 0000-0003-2465-3818 ; 0000-0003-3445-6797 ; 0000000324653818 ; 0000000334456797 ; 0000000192246304</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1038/s41586-021-04078-x$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1038/s41586-021-04078-x$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>230,314,777,781,882,27905,27906,41469,42538,51300</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/34912080$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://www.osti.gov/servlets/purl/1837432$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Karasiev, Valentin V.</creatorcontrib><creatorcontrib>Hinz, Joshua</creatorcontrib><creatorcontrib>Hu, S. X.</creatorcontrib><creatorcontrib>Trickey, S. B.</creatorcontrib><creatorcontrib>Univ. of Rochester, NY (United States). Lab. for Laser Energetics</creatorcontrib><title>On the liquid–liquid phase transition of dense hydrogen</title><title>Nature (London)</title><addtitle>Nature</addtitle><addtitle>Nature</addtitle><description>Until recently the consensus theory/computation interpretation of the challenging liquid liquid phase transition (LLPT) of high-pressure hydrogen was first order. Cheng et al. developed a machine-learnt potential (MLP) that, in larger molecular dynamics (MD) simulations, gives a continuous transition instead. Here, we show that the MLP does not reproduce our still larger MD density-functional theory (MD-DFT) calculations as it should. Since the MLP is not a faithful surrogate for the MD-DFT, the Ref. 6 prediction of a supercritical atomic liquid is unfounded.</description><subject>639/301/119/2795</subject><subject>639/33/445/846</subject><subject>ASTRONOMY AND ASTROPHYSICS</subject><subject>Chemical properties</subject><subject>Chemical research</subject><subject>Giant planets</subject><subject>Humanities and Social Sciences</subject><subject>Hydrogen</subject><subject>Machine learning</subject><subject>Matters Arising</subject><subject>Molecular dynamics</subject><subject>multidisciplinary</subject><subject>Phase transformations (Statistical physics)</subject><subject>Phase Transition</subject><subject>Phase transitions and critical phenomena</subject><subject>Science</subject><subject>Science (multidisciplinary)</subject><subject>Thermodynamics</subject><issn>0028-0836</issn><issn>1476-4687</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp90t1qFDEUB_Agiq3VF_BChvZGkaknM_may2Xxo1AsaMXLkM0kuymzyW6Sge2d7-Ab-iSmThUXVsnFZM78zoEz_BF6juEcQyveJIKpYDU0uAYCXNS7B-gYE85qwgR_iI4BGlGDaNkRepLSDQBQzMljdNSSDjcg4Bh1V77KK1MNbju6_se379Ol2qxUMlWOyieXXfBVsFVvfKmtbvsYlsY_RY-sGpJ5dv88QV_evb2ef6gvr95fzGeXtWYN5Fr0wLVVdNEQTpTtKSw0KW-a61KitKW25ZYxRq22nHeYt5zgvlvojnKuaXuCTqe5IWUnk3bZ6JUO3hudJRZFt01BLye0iWE7mpTl2iVthkF5E8YkG4ahw5h2uNCziS7VYKTzNpQt9R2XMyZYxxtgrKj6gCprm6iG4I11pbznTw94vXFb-Tc6P4DK6c3a6YNTX-01FJPNLi_VmJK8-Pxp377-t51df51_3NfNpHUMKUVj5Sa6tYq3EoO8S5ec0iVLuuSvdMldaXpx_5fHxdr0f1p-x6mAdgKpfPJLE-VNGKMv8fjf2J_4sNWB</recordid><startdate>20211216</startdate><enddate>20211216</enddate><creator>Karasiev, Valentin V.</creator><creator>Hinz, Joshua</creator><creator>Hu, S. X.</creator><creator>Trickey, S. B.</creator><general>Nature Publishing Group UK</general><general>Nature Publishing Group</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>ATWCN</scope><scope>7X8</scope><scope>OIOZB</scope><scope>OTOTI</scope><orcidid>https://orcid.org/0000-0001-9224-6304</orcidid><orcidid>https://orcid.org/0000-0003-2465-3818</orcidid><orcidid>https://orcid.org/0000-0003-3445-6797</orcidid><orcidid>https://orcid.org/0000000324653818</orcidid><orcidid>https://orcid.org/0000000334456797</orcidid><orcidid>https://orcid.org/0000000192246304</orcidid></search><sort><creationdate>20211216</creationdate><title>On the liquid–liquid phase transition of dense hydrogen</title><author>Karasiev, Valentin V. ; Hinz, Joshua ; Hu, S. X. ; Trickey, S. B.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c620t-8d07cfa5b2474afd50bc45b2c7cb245535f37f6665fcf779173741d9bc9577c53</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>639/301/119/2795</topic><topic>639/33/445/846</topic><topic>ASTRONOMY AND ASTROPHYSICS</topic><topic>Chemical properties</topic><topic>Chemical research</topic><topic>Giant planets</topic><topic>Humanities and Social Sciences</topic><topic>Hydrogen</topic><topic>Machine learning</topic><topic>Matters Arising</topic><topic>Molecular dynamics</topic><topic>multidisciplinary</topic><topic>Phase transformations (Statistical physics)</topic><topic>Phase Transition</topic><topic>Phase transitions and critical phenomena</topic><topic>Science</topic><topic>Science (multidisciplinary)</topic><topic>Thermodynamics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Karasiev, Valentin V.</creatorcontrib><creatorcontrib>Hinz, Joshua</creatorcontrib><creatorcontrib>Hu, S. X.</creatorcontrib><creatorcontrib>Trickey, S. B.</creatorcontrib><creatorcontrib>Univ. of Rochester, NY (United States). Lab. for Laser Energetics</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Gale In Context: Middle School</collection><collection>MEDLINE - Academic</collection><collection>OSTI.GOV - Hybrid</collection><collection>OSTI.GOV</collection><jtitle>Nature (London)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Karasiev, Valentin V.</au><au>Hinz, Joshua</au><au>Hu, S. X.</au><au>Trickey, S. B.</au><aucorp>Univ. of Rochester, NY (United States). Lab. for Laser Energetics</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>On the liquid–liquid phase transition of dense hydrogen</atitle><jtitle>Nature (London)</jtitle><stitle>Nature</stitle><addtitle>Nature</addtitle><date>2021-12-16</date><risdate>2021</risdate><volume>600</volume><issue>7889</issue><spage>E12</spage><epage>E14</epage><pages>E12-E14</pages><issn>0028-0836</issn><eissn>1476-4687</eissn><abstract>Until recently the consensus theory/computation interpretation of the challenging liquid liquid phase transition (LLPT) of high-pressure hydrogen was first order. Cheng et al. developed a machine-learnt potential (MLP) that, in larger molecular dynamics (MD) simulations, gives a continuous transition instead. Here, we show that the MLP does not reproduce our still larger MD density-functional theory (MD-DFT) calculations as it should. Since the MLP is not a faithful surrogate for the MD-DFT, the Ref. 6 prediction of a supercritical atomic liquid is unfounded.</abstract><cop>London</cop><pub>Nature Publishing Group UK</pub><pmid>34912080</pmid><doi>10.1038/s41586-021-04078-x</doi><tpages>3</tpages><orcidid>https://orcid.org/0000-0001-9224-6304</orcidid><orcidid>https://orcid.org/0000-0003-2465-3818</orcidid><orcidid>https://orcid.org/0000-0003-3445-6797</orcidid><orcidid>https://orcid.org/0000000324653818</orcidid><orcidid>https://orcid.org/0000000334456797</orcidid><orcidid>https://orcid.org/0000000192246304</orcidid><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0028-0836 |
| ispartof | Nature (London), 2021-12, Vol.600 (7889), p.E12-E14 |
| issn | 0028-0836 1476-4687 |
| language | eng |
| recordid | cdi_osti_scitechconnect_1837432 |
| source | MEDLINE; SpringerLink Journals; Nature Journals Online |
| subjects | 639/301/119/2795 639/33/445/846 ASTRONOMY AND ASTROPHYSICS Chemical properties Chemical research Giant planets Humanities and Social Sciences Hydrogen Machine learning Matters Arising Molecular dynamics multidisciplinary Phase transformations (Statistical physics) Phase Transition Phase transitions and critical phenomena Science Science (multidisciplinary) Thermodynamics |
| title | On the liquid–liquid phase transition of dense hydrogen |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-19T11%3A36%3A41IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-gale_osti_&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=On%20the%20liquid%E2%80%93liquid%20phase%20transition%20of%20dense%20hydrogen&rft.jtitle=Nature%20(London)&rft.au=Karasiev,%20Valentin%20V.&rft.aucorp=Univ.%20of%20Rochester,%20NY%20(United%20States).%20Lab.%20for%20Laser%20Energetics&rft.date=2021-12-16&rft.volume=600&rft.issue=7889&rft.spage=E12&rft.epage=E14&rft.pages=E12-E14&rft.issn=0028-0836&rft.eissn=1476-4687&rft_id=info:doi/10.1038/s41586-021-04078-x&rft_dat=%3Cgale_osti_%3EA686972066%3C/gale_osti_%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2610911591&rft_id=info:pmid/34912080&rft_galeid=A686972066&rfr_iscdi=true |