Comparison of transport models in dense plasmas
We compare a variety of models used for the calculation of transport coefficients in dense plasmas, including average-atom models, models based on kinetic theory, structure matching effective potentials, and pair-potential molecular dynamics. In particular, we focus on the parameter space investigat...
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Veröffentlicht in: | Physics of plasmas 2024-08, Vol.31 (8) |
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creator | Johnson, Zachary A. Silvestri, Luciano G. Petrov, George M. Stanton, Liam G. Murillo, Michael S. |
description | We compare a variety of models used for the calculation of transport coefficients in dense plasmas, including average-atom models, models based on kinetic theory, structure matching effective potentials, and pair-potential molecular dynamics. In particular, we focus on the parameter space investigated in the second charged-particle transport coefficient code comparison workshop [Stanek et al., Phys. Plasmas 31, 052104 (2024)]. Each model is based on the self-consistent output of our average-atom calculations. Ionic transport properties are generated from implicit electron pair matched molecular dynamics simulations, bypassing the need for either dynamical electron simulations or on-the-fly electronic structure calculations. These matched pair potentials are generated in a nonlinear way using a classical mapping procedure, further avoiding an expensive force-matching procedure. We compare these results with the density functional theory data presented at the workshop, as well as a set of widely used parametric models, which we have modified to enhance accuracy, especially at the low- and high-temperature extremes of the parameter space. We also detail the non-trivial statistical aspect of converging ionic transport coefficients. |
doi_str_mv | 10.1063/5.0204226 |
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In particular, we focus on the parameter space investigated in the second charged-particle transport coefficient code comparison workshop [Stanek et al., Phys. Plasmas 31, 052104 (2024)]. Each model is based on the self-consistent output of our average-atom calculations. Ionic transport properties are generated from implicit electron pair matched molecular dynamics simulations, bypassing the need for either dynamical electron simulations or on-the-fly electronic structure calculations. These matched pair potentials are generated in a nonlinear way using a classical mapping procedure, further avoiding an expensive force-matching procedure. We compare these results with the density functional theory data presented at the workshop, as well as a set of widely used parametric models, which we have modified to enhance accuracy, especially at the low- and high-temperature extremes of the parameter space. 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We also detail the non-trivial statistical aspect of converging ionic transport coefficients.</description><subject>Convergence</subject><subject>Dense plasmas</subject><subject>Density functional theory</subject><subject>Dynamic structural analysis</subject><subject>Electronic structure</subject><subject>Extreme values</subject><subject>High temperature</subject><subject>Kinetic theory</subject><subject>Matching</subject><subject>Mathematical analysis</subject><subject>Molecular dynamics</subject><subject>Molecular structure</subject><subject>Parameter modification</subject><subject>Transport properties</subject><subject>Workshops</subject><issn>1070-664X</issn><issn>1089-7674</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNp90E1Lw0AQBuBFFKzVg_9gwZNC2tmP7MdRglWh4EXB27JNdiGlycad9OC_NyU9e5o5PLwzvITcM1gxUGJdroCD5FxdkAUDYwuttLw87RoKpeT3NblB3AOAVKVZkHWVusHnFlNPU6Rj9j0OKY-0S004IG172oQeAx0OHjuPt-Qq-gOGu_Nckq_Ny2f1Vmw_Xt-r521Rc6bHgnOrpd0Jy8EyK0wwtrEsljIq5XUJ1tR612gvmbcheqEnqEQdpr9KJmsrluRhzh1y-jkGHN0-HXM_nXQCjAZgSrBJPc6qzgkxh-iG3HY-_zoG7tSHK925j8k-zRbrdvRjm_p_8B9Z9FzA</recordid><startdate>202408</startdate><enddate>202408</enddate><creator>Johnson, Zachary A.</creator><creator>Silvestri, Luciano G.</creator><creator>Petrov, George M.</creator><creator>Stanton, Liam G.</creator><creator>Murillo, Michael S.</creator><general>American Institute of Physics</general><scope>AJDQP</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><orcidid>https://orcid.org/0000-0003-3530-7910</orcidid><orcidid>https://orcid.org/0000-0001-8413-6682</orcidid><orcidid>https://orcid.org/0000-0002-9073-3659</orcidid><orcidid>https://orcid.org/0000-0002-4365-929X</orcidid><orcidid>https://orcid.org/0000-0002-4455-2021</orcidid></search><sort><creationdate>202408</creationdate><title>Comparison of transport models in dense plasmas</title><author>Johnson, Zachary A. ; Silvestri, Luciano G. ; Petrov, George M. ; Stanton, Liam G. ; Murillo, Michael S.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c217t-229749b392091938e89d91f54f66a75098c7bd7a41a9efa3792063ce000514c93</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Convergence</topic><topic>Dense plasmas</topic><topic>Density functional theory</topic><topic>Dynamic structural analysis</topic><topic>Electronic structure</topic><topic>Extreme values</topic><topic>High temperature</topic><topic>Kinetic theory</topic><topic>Matching</topic><topic>Mathematical analysis</topic><topic>Molecular dynamics</topic><topic>Molecular structure</topic><topic>Parameter modification</topic><topic>Transport properties</topic><topic>Workshops</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Johnson, Zachary A.</creatorcontrib><creatorcontrib>Silvestri, Luciano G.</creatorcontrib><creatorcontrib>Petrov, George M.</creatorcontrib><creatorcontrib>Stanton, Liam G.</creatorcontrib><creatorcontrib>Murillo, Michael S.</creatorcontrib><collection>AIP Open Access Journals</collection><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Physics of plasmas</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Johnson, Zachary A.</au><au>Silvestri, Luciano G.</au><au>Petrov, George M.</au><au>Stanton, Liam G.</au><au>Murillo, Michael S.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Comparison of transport models in dense plasmas</atitle><jtitle>Physics of plasmas</jtitle><date>2024-08</date><risdate>2024</risdate><volume>31</volume><issue>8</issue><issn>1070-664X</issn><eissn>1089-7674</eissn><coden>PHPAEN</coden><abstract>We compare a variety of models used for the calculation of transport coefficients in dense plasmas, including average-atom models, models based on kinetic theory, structure matching effective potentials, and pair-potential molecular dynamics. 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subjects | Convergence Dense plasmas Density functional theory Dynamic structural analysis Electronic structure Extreme values High temperature Kinetic theory Matching Mathematical analysis Molecular dynamics Molecular structure Parameter modification Transport properties Workshops |
title | Comparison of transport models in dense plasmas |
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