On the analysis and application of an ion size-modified Poisson–Boltzmann equation
In this paper, an improved electrostatic free energy functional is presented as an extension of the one proposed in Xie and Li (2015) to reflect ion size effects. It is then shown to have a unique minimizer, resulting in the solution existence and uniqueness of one commonly-used ion size-modified Po...
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| Veröffentlicht in: | Nonlinear analysis: real world applications 2019-06, Vol.47, p.188-203 |
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| container_title | Nonlinear analysis: real world applications |
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| creator | Li, Jiao Ying, Jinyong Xie, Dexuan |
| description | In this paper, an improved electrostatic free energy functional is presented as an extension of the one proposed in Xie and Li (2015) to reflect ion size effects. It is then shown to have a unique minimizer, resulting in the solution existence and uniqueness of one commonly-used ion size-modified Poisson–Boltzmann equation (SMPBE). As for applications, SMPBE is used to calculate the electrostatic solvation free energy with the new derived well-defined formula and simulate an electric double layer numerically to demonstrate the advantage of SMPBE over the classic Poisson–Boltzmann equation in the prediction of ionic concentrations. |
| doi_str_mv | 10.1016/j.nonrwa.2018.10.011 |
| format | Article |
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It is then shown to have a unique minimizer, resulting in the solution existence and uniqueness of one commonly-used ion size-modified Poisson–Boltzmann equation (SMPBE). As for applications, SMPBE is used to calculate the electrostatic solvation free energy with the new derived well-defined formula and simulate an electric double layer numerically to demonstrate the advantage of SMPBE over the classic Poisson–Boltzmann equation in the prediction of ionic concentrations.</description><identifier>ISSN: 1468-1218</identifier><identifier>EISSN: 1878-5719</identifier><identifier>DOI: 10.1016/j.nonrwa.2018.10.011</identifier><language>eng</language><publisher>Amsterdam: Elsevier Ltd</publisher><subject>Boltzmann transport equation ; Computer simulation ; Electric double layer ; Electrostatic free energy ; Free energy ; Mathematical analysis ; PDE-constrained variational methods ; Size effects ; Size-modified Poisson–Boltzmann equation ; Solvation</subject><ispartof>Nonlinear analysis: real world applications, 2019-06, Vol.47, p.188-203</ispartof><rights>2018 Elsevier Ltd</rights><rights>Copyright Elsevier BV Jun 2019</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c380t-a6dba077610fc250fddaf7b5c202e1d237992c76861561dc8505931c46e688573</citedby><cites>FETCH-LOGICAL-c380t-a6dba077610fc250fddaf7b5c202e1d237992c76861561dc8505931c46e688573</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S1468121818311003$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27903,27904,65309</link.rule.ids></links><search><creatorcontrib>Li, Jiao</creatorcontrib><creatorcontrib>Ying, Jinyong</creatorcontrib><creatorcontrib>Xie, Dexuan</creatorcontrib><title>On the analysis and application of an ion size-modified Poisson–Boltzmann equation</title><title>Nonlinear analysis: real world applications</title><description>In this paper, an improved electrostatic free energy functional is presented as an extension of the one proposed in Xie and Li (2015) to reflect ion size effects. It is then shown to have a unique minimizer, resulting in the solution existence and uniqueness of one commonly-used ion size-modified Poisson–Boltzmann equation (SMPBE). 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| ispartof | Nonlinear analysis: real world applications, 2019-06, Vol.47, p.188-203 |
| issn | 1468-1218 1878-5719 |
| language | eng |
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| source | Elsevier ScienceDirect Journals Complete |
| subjects | Boltzmann transport equation Computer simulation Electric double layer Electrostatic free energy Free energy Mathematical analysis PDE-constrained variational methods Size effects Size-modified Poisson–Boltzmann equation Solvation |
| title | On the analysis and application of an ion size-modified Poisson–Boltzmann equation |
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