Molecular simulations of charged complex fluids: A review
Molecular simulation plays an increasingly important role in studying the properties of complex fluid systems containing charges, such as ions, piezoelectric materials, ionic liquids, ionic surfactants, polyelectrolytes, zwitterionic materials, nucleic acids, proteins, biomembranes and etc., where t...
Gespeichert in:
| Veröffentlicht in: | Chinese journal of chemical engineering 2021-03, Vol.31 (3), p.206-226 |
|---|---|
| Hauptverfasser: | , , , , , , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 226 |
|---|---|
| container_issue | 3 |
| container_start_page | 206 |
| container_title | Chinese journal of chemical engineering |
| container_volume | 31 |
| creator | Xu, Zhiyong He, Zhongjin Quan, Xuebo Sun, Delin Miao, Zhaohong Yu, Hai Yang, Shengjiang Chen, Zheng Zeng, Jinxiang Zhou, Jian |
| description | Molecular simulation plays an increasingly important role in studying the properties of complex fluid systems containing charges, such as ions, piezoelectric materials, ionic liquids, ionic surfactants, polyelectrolytes, zwitterionic materials, nucleic acids, proteins, biomembranes and etc., where the electrostatic interactions are of special significance. Several methods have been available for treating the electrostatic interactions in explicit and implicit solvent models. Accurate and efficient treatment of such interactions has therefore always been one of the most challenging issues in classical molecular dynamics simulations due to their inhomogeneity and long-range characteristics. Currently, two major challenges remain in the application field of electrostatic interactions in molecular simulations; (i) improving the representation of electrostatic interactions while reducing the computational costs in molecular simulations; (ii) revealing the role of electrostatic interactions in regulating the specific properties of complex fluids. In this review, the calculation methods of electrostatic interactions, including basic principles, applicable conditions, advantages and disadvantages are summarized and compared. Subsequently, the specific role of electrostatic interactions in governing the properties and behaviors of different complex fluids is emphasized and explained. Finally, challenges and perspective on the computational study of charged systems are given. |
| doi_str_mv | 10.1016/j.cjche.2020.11.036 |
| format | Article |
| fullrecord | <record><control><sourceid>wanfang_jour_cross</sourceid><recordid>TN_cdi_wanfang_journals_cjce202103023</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><wanfj_id>cjce202103023</wanfj_id><els_id>S1004954120307357</els_id><sourcerecordid>cjce202103023</sourcerecordid><originalsourceid>FETCH-LOGICAL-c378t-e4fd7337a2e28c01d51b363e40f34017ff8d655928ed79f8d3e9add73200ea6a3</originalsourceid><addsrcrecordid>eNp9kM1LAzEQxYMoWKt_gZe9eNx1JtlPwUMpfkHFi4K3EJNJm2W7W5Kt1f_e1Hr29JjhvRl-j7FLhAwBy-s2061eUcaBxw1mIMojNuEcIRUc34_ZBAHytClyPGVnIbQQjTXWE9Y8Dx3pbad8Etw66uiGPiSDTfRK-SWZRA_rTUdfie22zoSbZJZ4-nS0O2cnVnWBLv50yt7u717nj-ni5eFpPlukWlT1mFJuTSVEpTjxWgOaAj9EKSgHK3LAytralEXR8JpM1cRBUKNMjHAAUqUSU3Z1uLtTvVX9UrbD1vfxo4zMFIkRBHARfeLg034IwZOVG-_Wyn9LBLlvSbbytyW5b0kiythSTN0eUhQRIpaXQTvqNRnnSY_SDO7f_A_pGnAo</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Molecular simulations of charged complex fluids: A review</title><source>ScienceDirect Journals (5 years ago - present)</source><source>Alma/SFX Local Collection</source><creator>Xu, Zhiyong ; He, Zhongjin ; Quan, Xuebo ; Sun, Delin ; Miao, Zhaohong ; Yu, Hai ; Yang, Shengjiang ; Chen, Zheng ; Zeng, Jinxiang ; Zhou, Jian</creator><creatorcontrib>Xu, Zhiyong ; He, Zhongjin ; Quan, Xuebo ; Sun, Delin ; Miao, Zhaohong ; Yu, Hai ; Yang, Shengjiang ; Chen, Zheng ; Zeng, Jinxiang ; Zhou, Jian</creatorcontrib><description>Molecular simulation plays an increasingly important role in studying the properties of complex fluid systems containing charges, such as ions, piezoelectric materials, ionic liquids, ionic surfactants, polyelectrolytes, zwitterionic materials, nucleic acids, proteins, biomembranes and etc., where the electrostatic interactions are of special significance. Several methods have been available for treating the electrostatic interactions in explicit and implicit solvent models. Accurate and efficient treatment of such interactions has therefore always been one of the most challenging issues in classical molecular dynamics simulations due to their inhomogeneity and long-range characteristics. Currently, two major challenges remain in the application field of electrostatic interactions in molecular simulations; (i) improving the representation of electrostatic interactions while reducing the computational costs in molecular simulations; (ii) revealing the role of electrostatic interactions in regulating the specific properties of complex fluids. In this review, the calculation methods of electrostatic interactions, including basic principles, applicable conditions, advantages and disadvantages are summarized and compared. Subsequently, the specific role of electrostatic interactions in governing the properties and behaviors of different complex fluids is emphasized and explained. Finally, challenges and perspective on the computational study of charged systems are given.</description><identifier>ISSN: 1004-9541</identifier><identifier>EISSN: 2210-321X</identifier><identifier>DOI: 10.1016/j.cjche.2020.11.036</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>Charged system ; Complex fluid ; Electrostatic interaction ; Molecular simulation ; Soft matter</subject><ispartof>Chinese journal of chemical engineering, 2021-03, Vol.31 (3), p.206-226</ispartof><rights>2021 The Chemical Industry and Engineering Society of China, and Chemical Industry Press Co., Ltd</rights><rights>Copyright © Wanfang Data Co. Ltd. All Rights Reserved.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c378t-e4fd7337a2e28c01d51b363e40f34017ff8d655928ed79f8d3e9add73200ea6a3</citedby><cites>FETCH-LOGICAL-c378t-e4fd7337a2e28c01d51b363e40f34017ff8d655928ed79f8d3e9add73200ea6a3</cites><orcidid>0000-0002-3033-7785</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://www.wanfangdata.com.cn/images/PeriodicalImages/cjce/cjce.jpg</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.cjche.2020.11.036$$EHTML$$P50$$Gelsevier$$Hfree_for_read</linktohtml><link.rule.ids>314,780,784,3548,27923,27924,45994</link.rule.ids></links><search><creatorcontrib>Xu, Zhiyong</creatorcontrib><creatorcontrib>He, Zhongjin</creatorcontrib><creatorcontrib>Quan, Xuebo</creatorcontrib><creatorcontrib>Sun, Delin</creatorcontrib><creatorcontrib>Miao, Zhaohong</creatorcontrib><creatorcontrib>Yu, Hai</creatorcontrib><creatorcontrib>Yang, Shengjiang</creatorcontrib><creatorcontrib>Chen, Zheng</creatorcontrib><creatorcontrib>Zeng, Jinxiang</creatorcontrib><creatorcontrib>Zhou, Jian</creatorcontrib><title>Molecular simulations of charged complex fluids: A review</title><title>Chinese journal of chemical engineering</title><description>Molecular simulation plays an increasingly important role in studying the properties of complex fluid systems containing charges, such as ions, piezoelectric materials, ionic liquids, ionic surfactants, polyelectrolytes, zwitterionic materials, nucleic acids, proteins, biomembranes and etc., where the electrostatic interactions are of special significance. Several methods have been available for treating the electrostatic interactions in explicit and implicit solvent models. Accurate and efficient treatment of such interactions has therefore always been one of the most challenging issues in classical molecular dynamics simulations due to their inhomogeneity and long-range characteristics. Currently, two major challenges remain in the application field of electrostatic interactions in molecular simulations; (i) improving the representation of electrostatic interactions while reducing the computational costs in molecular simulations; (ii) revealing the role of electrostatic interactions in regulating the specific properties of complex fluids. In this review, the calculation methods of electrostatic interactions, including basic principles, applicable conditions, advantages and disadvantages are summarized and compared. Subsequently, the specific role of electrostatic interactions in governing the properties and behaviors of different complex fluids is emphasized and explained. Finally, challenges and perspective on the computational study of charged systems are given.</description><subject>Charged system</subject><subject>Complex fluid</subject><subject>Electrostatic interaction</subject><subject>Molecular simulation</subject><subject>Soft matter</subject><issn>1004-9541</issn><issn>2210-321X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNp9kM1LAzEQxYMoWKt_gZe9eNx1JtlPwUMpfkHFi4K3EJNJm2W7W5Kt1f_e1Hr29JjhvRl-j7FLhAwBy-s2061eUcaBxw1mIMojNuEcIRUc34_ZBAHytClyPGVnIbQQjTXWE9Y8Dx3pbad8Etw66uiGPiSDTfRK-SWZRA_rTUdfie22zoSbZJZ4-nS0O2cnVnWBLv50yt7u717nj-ni5eFpPlukWlT1mFJuTSVEpTjxWgOaAj9EKSgHK3LAytralEXR8JpM1cRBUKNMjHAAUqUSU3Z1uLtTvVX9UrbD1vfxo4zMFIkRBHARfeLg034IwZOVG-_Wyn9LBLlvSbbytyW5b0kiythSTN0eUhQRIpaXQTvqNRnnSY_SDO7f_A_pGnAo</recordid><startdate>20210301</startdate><enddate>20210301</enddate><creator>Xu, Zhiyong</creator><creator>He, Zhongjin</creator><creator>Quan, Xuebo</creator><creator>Sun, Delin</creator><creator>Miao, Zhaohong</creator><creator>Yu, Hai</creator><creator>Yang, Shengjiang</creator><creator>Chen, Zheng</creator><creator>Zeng, Jinxiang</creator><creator>Zhou, Jian</creator><general>Elsevier B.V</general><general>School of Chemistry and Chemical Engineering, Guangdong Provincial Key Lab for Green Chemical Product Technology, South China University of Technology, Guangzhou 510640, PR China%National Center for International Research on Deep Earth Drilling and Resource Development, Faculty of Engineering, China University of Geosciences, Wuhan 430074, China%Biosciences and Biotechnology Division, Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA</general><scope>6I.</scope><scope>AAFTH</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>2B.</scope><scope>4A8</scope><scope>92I</scope><scope>93N</scope><scope>PSX</scope><scope>TCJ</scope><orcidid>https://orcid.org/0000-0002-3033-7785</orcidid></search><sort><creationdate>20210301</creationdate><title>Molecular simulations of charged complex fluids: A review</title><author>Xu, Zhiyong ; He, Zhongjin ; Quan, Xuebo ; Sun, Delin ; Miao, Zhaohong ; Yu, Hai ; Yang, Shengjiang ; Chen, Zheng ; Zeng, Jinxiang ; Zhou, Jian</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c378t-e4fd7337a2e28c01d51b363e40f34017ff8d655928ed79f8d3e9add73200ea6a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Charged system</topic><topic>Complex fluid</topic><topic>Electrostatic interaction</topic><topic>Molecular simulation</topic><topic>Soft matter</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Xu, Zhiyong</creatorcontrib><creatorcontrib>He, Zhongjin</creatorcontrib><creatorcontrib>Quan, Xuebo</creatorcontrib><creatorcontrib>Sun, Delin</creatorcontrib><creatorcontrib>Miao, Zhaohong</creatorcontrib><creatorcontrib>Yu, Hai</creatorcontrib><creatorcontrib>Yang, Shengjiang</creatorcontrib><creatorcontrib>Chen, Zheng</creatorcontrib><creatorcontrib>Zeng, Jinxiang</creatorcontrib><creatorcontrib>Zhou, Jian</creatorcontrib><collection>ScienceDirect Open Access Titles</collection><collection>Elsevier:ScienceDirect:Open Access</collection><collection>CrossRef</collection><collection>Wanfang Data Journals - Hong Kong</collection><collection>WANFANG Data Centre</collection><collection>Wanfang Data Journals</collection><collection>万方数据期刊 - 香港版</collection><collection>China Online Journals (COJ)</collection><collection>China Online Journals (COJ)</collection><jtitle>Chinese journal of chemical engineering</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Xu, Zhiyong</au><au>He, Zhongjin</au><au>Quan, Xuebo</au><au>Sun, Delin</au><au>Miao, Zhaohong</au><au>Yu, Hai</au><au>Yang, Shengjiang</au><au>Chen, Zheng</au><au>Zeng, Jinxiang</au><au>Zhou, Jian</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Molecular simulations of charged complex fluids: A review</atitle><jtitle>Chinese journal of chemical engineering</jtitle><date>2021-03-01</date><risdate>2021</risdate><volume>31</volume><issue>3</issue><spage>206</spage><epage>226</epage><pages>206-226</pages><issn>1004-9541</issn><eissn>2210-321X</eissn><abstract>Molecular simulation plays an increasingly important role in studying the properties of complex fluid systems containing charges, such as ions, piezoelectric materials, ionic liquids, ionic surfactants, polyelectrolytes, zwitterionic materials, nucleic acids, proteins, biomembranes and etc., where the electrostatic interactions are of special significance. Several methods have been available for treating the electrostatic interactions in explicit and implicit solvent models. Accurate and efficient treatment of such interactions has therefore always been one of the most challenging issues in classical molecular dynamics simulations due to their inhomogeneity and long-range characteristics. Currently, two major challenges remain in the application field of electrostatic interactions in molecular simulations; (i) improving the representation of electrostatic interactions while reducing the computational costs in molecular simulations; (ii) revealing the role of electrostatic interactions in regulating the specific properties of complex fluids. In this review, the calculation methods of electrostatic interactions, including basic principles, applicable conditions, advantages and disadvantages are summarized and compared. Subsequently, the specific role of electrostatic interactions in governing the properties and behaviors of different complex fluids is emphasized and explained. Finally, challenges and perspective on the computational study of charged systems are given.</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.cjche.2020.11.036</doi><tpages>21</tpages><orcidid>https://orcid.org/0000-0002-3033-7785</orcidid><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1004-9541 |
| ispartof | Chinese journal of chemical engineering, 2021-03, Vol.31 (3), p.206-226 |
| issn | 1004-9541 2210-321X |
| language | eng |
| recordid | cdi_wanfang_journals_cjce202103023 |
| source | ScienceDirect Journals (5 years ago - present); Alma/SFX Local Collection |
| subjects | Charged system Complex fluid Electrostatic interaction Molecular simulation Soft matter |
| title | Molecular simulations of charged complex fluids: A review |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-13T10%3A47%3A27IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-wanfang_jour_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Molecular%20simulations%20of%20charged%20complex%20fluids:%20A%20review&rft.jtitle=Chinese%20journal%20of%20chemical%20engineering&rft.au=Xu,%20Zhiyong&rft.date=2021-03-01&rft.volume=31&rft.issue=3&rft.spage=206&rft.epage=226&rft.pages=206-226&rft.issn=1004-9541&rft.eissn=2210-321X&rft_id=info:doi/10.1016/j.cjche.2020.11.036&rft_dat=%3Cwanfang_jour_cross%3Ecjce202103023%3C/wanfang_jour_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rft_wanfj_id=cjce202103023&rft_els_id=S1004954120307357&rfr_iscdi=true |