[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"detail-sidebar-cat-0-en-105":3,"doc-seo-333082-105":59,"doc-detail-333082-en":130},{"code":4,"msg":5,"data":6},0,"success",[7,13,18,23,28,33,38,43,48,51,55],{"id":8,"doc_module":4,"doc_module_name":9,"category_name":10,"show_sort_weight":11,"slug":12},1,"Document","Story & Novel",90,"story-novel",{"id":14,"doc_module":4,"doc_module_name":9,"category_name":15,"show_sort_weight":16,"slug":17},2,"Literature",80,"literature",{"id":19,"doc_module":4,"doc_module_name":9,"category_name":20,"show_sort_weight":21,"slug":22},4,"Exam",70,"exam",{"id":24,"doc_module":4,"doc_module_name":9,"category_name":25,"show_sort_weight":26,"slug":27},5,"Comic",60,"comic",{"id":29,"doc_module":4,"doc_module_name":9,"category_name":30,"show_sort_weight":31,"slug":32},6,"Technology",50,"technology",{"id":34,"doc_module":4,"doc_module_name":9,"category_name":35,"show_sort_weight":36,"slug":37},7,"Healthcare",40,"healthcare",{"id":39,"doc_module":4,"doc_module_name":9,"category_name":40,"show_sort_weight":41,"slug":42},8,"Research & Report",30,"research-report",{"id":44,"doc_module":4,"doc_module_name":9,"category_name":45,"show_sort_weight":46,"slug":47},9,"Religion & Spirituality",20,"religion-spirituality",{"id":46,"doc_module":4,"doc_module_name":9,"category_name":49,"show_sort_weight":46,"slug":50},"World Cup","world-cup",{"id":52,"doc_module":4,"doc_module_name":9,"category_name":53,"show_sort_weight":52,"slug":54},10,"Lifestyle","lifestyle",{"id":56,"doc_module":4,"doc_module_name":9,"category_name":57,"show_sort_weight":24,"slug":58},19,"General","general",{"code":4,"msg":60,"data":61},"ok",{"site_id":62,"language":63,"slug":64,"title":65,"keywords":66,"description":67,"schema_data":68,"social_meta":123,"head_meta":125,"extra_data":127,"updated_unix":129},105,"en","molecular-modeling-combined-with-advanced-chemistry-for-the-rational-design-of-efficient-graphene-dispersing-agents","Molecular Modeling Combined with Advanced Chemistry for the Rational Design of Efficient Graphene Dispersing Agents","","Pyrene-functional PMMAs are synthesized using ATRP-controlled polymerization and click chemistry as efficient dispersing agents to exfoliate few-layer graphene sheets in easily processed low-boiling-point chloroform. Atomistic simulations provide quantitative agreement with experiments for the dispersion of graphene–polymer hybrids. Molecular dynamics further identifies key conformations—bridges, loops, dangling ends, and free chains—and tracks their time evolution in both solution and polymer nanocomposites after solvent exchange. Such microscopic insight supports optimization of mechanical performance and enables tailored graphene-based nanocomposites.",{"@graph":69,"@context":122},[70,84,105],{"@type":71,"itemListElement":72},"BreadcrumbList",[73,77,79,82],{"item":74,"name":75,"@type":76,"position":8},"https://docshare.wps.com","Home","ListItem",{"item":78,"name":9,"@type":76,"position":14},"https://docshare.wps.com/document/",{"item":80,"name":40,"@type":76,"position":81},"https://docshare.wps.com/document/research-report/",3,{"item":83,"name":65,"@type":76,"position":19},"https://docshare.wps.com/document/molecular-modeling-combined-with-advanced-chemistry-for-the-rational-design-of-efficient-graphene-dispersing-agents/333082/",{"url":83,"name":65,"@type":85,"image":86,"author":91,"headline":65,"publisher":94,"fileFormat":97,"inLanguage":63,"description":67,"dateModified":98,"datePublished":99,"encodingFormat":97,"isAccessibleForFree":100,"interactionStatistic":101},"DigitalDocument",{"url":87,"@type":88,"width":89,"height":90},"https://docshare.wps.com/thumbnails/molecular-modeling-combined-with-advanced-chemistry-for-the-rational-design-of-efficient-graphene-dispersing-agents/333082.png","ImageObject",300,407,{"name":92,"@type":93},"Bintang","Person",{"url":74,"name":95,"@type":96},"DocShare","Organization","application/pdf","2026-11-03","2026-09-21",true,{"@type":102,"interactionType":103,"userInteractionCount":44},"InteractionCounter",{"@type":104},"ViewAction",{"@type":106,"mainEntity":107},"FAQPage",[108,114,118],{"name":109,"@type":110,"acceptedAnswer":111},"How were the pyrene-functional PMMAs prepared for graphene exfoliation?","Question",{"text":112,"@type":113},"They were prepared via ATRP-controlled polymerization and click reaction to create efficient dispersing agents for exfoliating few-layer graphene in low-boiling-point chloroform.","Answer",{"name":115,"@type":110,"acceptedAnswer":116},"What do the simulations reveal about graphene–polymer dispersion?",{"text":117,"@type":113},"Detailed atomistic simulations show fine dispersion of graphene sheet/polymer hybrids, matching the experimental observations.",{"name":119,"@type":110,"acceptedAnswer":120},"Which conformations are identified in the molecular dynamics simulations, and why are they important?",{"text":121,"@type":113},"Bridges, loops, dangling ends, and free chains are observed; tracking their time evolution provides microscopic information crucial for optimizing mechanical performance.","https://schema.org",{"og:url":83,"og:type":124,"og:title":65,"og:site_name":95,"og:description":67},"article",{"robots":126,"canonical":83},"index,follow",{"doc_id":128,"site_id":62},333082,1791234956,{"code":4,"msg":5,"data":131},{"doc_id":128,"user_id":132,"nickname":92,"user_avatar":133,"doc_module":4,"category_id":39,"category_name":40,"doc_title":65,"doc_description":67,"doc_content":134,"file_id":135,"file_url":136,"file_type":137,"file_size":138,"view_count":44,"is_deleted":4,"is_public":8,"is_downloadable":8,"audit_status":8,"page_count":8,"language":139,"language_code":63,"site_id":62,"html_lang":63,"table_of_contents":140,"faqs":141,"seo_title":142,"seo_description":67,"update_tm":143,"read_time":81,"preview_page_count":4},962085564381,"https://ap-avatar.wpscdn.com/davatar_6f874abed73319feea01a86fa6f0fab8","January 19, 2016  \nVolume 5, Issue 1 Pages 1-157  \nAbout the Cover: Detailed, all-atom molecular dynamics simulation showing typical conformations of adsorbed Py-PMMA-Py chains on graphene sheets: loops (blue), bridges (red), dangling ends (green), and free chains (white) .  \n“Molecular Modeling Combined with Advanced Chemistry for the Rational Design of Efficient Graphene Dispersing Agents”  \nKonstantinia D. Papadimitriou†‡,  Emmanuel N. Skountzos†‡,  Sandra S. Gkermpoura†‡,  Ioannis Polyzos†, Vlasis G . Mavrantzas†‡§,  Costas Galiotis†‡, and Constantinos Tsitsilianis*†‡  \n† Foundation of Research and Technology Hellas, Institute of Chemical Engineering Sciences (FORTH/ICEHT), Stadiou Str., P.O. Box 1414, GR 26504, Rio-Patras, Greece  \n‡ Department of Chemical Engineering, University of Patras, GR 26504, Patras, Greece  \n§ Particle Technology Laboratory, Department of Mechanical and Process Engineering, ETH-Z, CH-8093 Zürich,Switzerland  \nACS Macro Lett., 2016, 5 ( 1), pp 24–29 DOI: 10.1021/acsmacrolett.5 b00755  \nPublication Date (Web): December 10, 2015  \nAbstract  \nPyrene-functional PMMAs were prepared via ATRP-controlled polymerization and click reaction, as efficient dispersing agents for the exfoliation of few-layered graphene sheets (GS) in easily processable low boiling point chloroform. In parallel, detailed atomistic simulations showed fine dispersion of the GS/polymer hybrids in good agreement with the experiment. Moreover, the molecular dynamics simulations revealed interesting conformations (bridges, loops, dangling ends, free chains) of GS/polymer hybrids and allowed us to monitor their time evolution both in solution and in the polymer nanocomposite where the solvent molecules were replaced with PMMA chains. Microscopic information about these structures is very important for optimizing mechanical performance. It seems that the combination of atomistic simulation with advanced chemistry constitutes a powerful tool for the design of effective graphene dispersing agents that could be used for the production of graphene-based nanocomposites with tailor-made mechanical properties.  \nView the article","cbCaim6e6x7gyxnE","https://ap.wps.com/l/cbCaim6e6x7gyxnE","pdf",849287,"English","# Abstract\n## Materials and synthesis approach\n## Experimental dispersion and simulation agreement\n## Molecular dynamics conformations and time evolution\n## Implications for mechanical performance optimization","[{\"question\":\"How were the pyrene-functional PMMAs prepared for graphene exfoliation?\",\"answer\":\"They were prepared via ATRP-controlled polymerization and click reaction to create efficient dispersing agents for exfoliating few-layer graphene in low-boiling-point chloroform.\"},{\"question\":\"What do the simulations reveal about graphene–polymer dispersion?\",\"answer\":\"Detailed atomistic simulations show fine dispersion of graphene sheet/polymer hybrids, matching the experimental observations.\"},{\"question\":\"Which conformations are identified in the molecular dynamics simulations, and why are they important?\",\"answer\":\"Bridges, loops, dangling ends, and free chains are observed; tracking their time evolution provides microscopic information crucial for optimizing mechanical performance.\"}]","Molecular Modeling Combined with Advanced Chemistry for the Rational Design of Efficient Graphene Dispersing Agents | PDF",1790000793]