FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4233370149> ?p ?o ?g. }

• W4233370149 endingPage "169" @default.
• W4233370149 startingPage "155" @default.
• W4233370149 abstract "For mesoscale structural studies of polymers, obtaining maximum level of coarse-graining that maintains the chemical specificity is highly desirable. Here we present a systematic coarse-graining study of sulfonated poly(ether ether ketone), sPEEK, and show that a 71:3 coarse-grained (CG) mapping is the maximum possible map within a CG bead-spring model. We perform single chain atomistic simulation on the system to collect various structural distributions, against which the CG potentials are optimized using iterative Boltzmann inversion technique. The potentials thus extracted are shown to reproduce the target distributions for larger single chains as well as for multiple chains. The structure at the atomistic level is shown to be preserved when we back-map the CG system to re-introduce the atomistic details. By using the same CG mapping for another repeat unit sequence of sPEEK, we show that the nature of the effective interaction at the CG level depends strongly on the polymer sequence and cannot be assumed based on the nature of the corresponding atomistic unit. These CG potentials will be the key to future mesoscopic simulations to study the structure of sPEEK based polymer electrolyte membranes." @default.
• W4233370149 created "2022-05-12" @default.
• W4233370149 creator A5012972121 @default.
• W4233370149 creator A5056919366 @default.
• W4233370149 creator A5086296722 @default.
• W4233370149 date "2016-03-01" @default.
• W4233370149 modified "2023-10-05" @default.
• W4233370149 title "How Much Can We Coarse-Grain while Retaining the Chemical Specificity? A Study of Sulfonated Poly(ether ether ketone)" @default.
• W4233370149 cites W1953905997 @default.
• W4233370149 cites W1963731008 @default.
• W4233370149 cites W1965737350 @default.
• W4233370149 cites W1965935451 @default.
• W4233370149 cites W1965955450 @default.
• W4233370149 cites W1972638297 @default.
• W4233370149 cites W1994047930 @default.
• W4233370149 cites W2001340395 @default.
• W4233370149 cites W2002960430 @default.
• W4233370149 cites W2019465613 @default.
• W4233370149 cites W2023471031 @default.
• W4233370149 cites W2029667189 @default.
• W4233370149 cites W2036479410 @default.
• W4233370149 cites W2037228262 @default.
• W4233370149 cites W2038532826 @default.
• W4233370149 cites W2041465545 @default.
• W4233370149 cites W2047262174 @default.
• W4233370149 cites W2048754774 @default.
• W4233370149 cites W2049101481 @default.
• W4233370149 cites W2049689749 @default.
• W4233370149 cites W2054533805 @default.
• W4233370149 cites W2061768183 @default.
• W4233370149 cites W2062389381 @default.
• W4233370149 cites W2075147680 @default.
• W4233370149 cites W2082945490 @default.
• W4233370149 cites W2085822586 @default.
• W4233370149 cites W2088139767 @default.
• W4233370149 cites W2090758476 @default.
• W4233370149 cites W2094255943 @default.
• W4233370149 cites W2095530874 @default.
• W4233370149 cites W2119267663 @default.
• W4233370149 cites W2142925896 @default.
• W4233370149 cites W2159565091 @default.
• W4233370149 cites W2159726220 @default.
• W4233370149 cites W2168975594 @default.
• W4233370149 cites W2169398350 @default.
• W4233370149 cites W2321658825 @default.
• W4233370149 doi "https://doi.org/10.1002/mats.201500077" @default.
• W4233370149 hasPublicationYear "2016" @default.
• W4233370149 type Work @default.
• W4233370149 citedByCount "0" @default.
• W4233370149 crossrefType "journal-article" @default.
• W4233370149 hasAuthorship W4233370149A5012972121 @default.
• W4233370149 hasAuthorship W4233370149A5056919366 @default.
• W4233370149 hasAuthorship W4233370149A5086296722 @default.
• W4233370149 hasConcept C111919701 @default.
• W4233370149 hasConcept C121332964 @default.
• W4233370149 hasConcept C147597530 @default.
• W4233370149 hasConcept C159467904 @default.
• W4233370149 hasConcept C159985019 @default.
• W4233370149 hasConcept C168568712 @default.
• W4233370149 hasConcept C177731217 @default.
• W4233370149 hasConcept C177774035 @default.
• W4233370149 hasConcept C178790620 @default.
• W4233370149 hasConcept C185592680 @default.
• W4233370149 hasConcept C192562407 @default.
• W4233370149 hasConcept C2780407432 @default.
• W4233370149 hasConcept C41008148 @default.
• W4233370149 hasConcept C521977710 @default.
• W4233370149 hasConcept C59593255 @default.
• W4233370149 hasConcept C62520636 @default.
• W4233370149 hasConceptScore W4233370149C111919701 @default.
• W4233370149 hasConceptScore W4233370149C121332964 @default.
• W4233370149 hasConceptScore W4233370149C147597530 @default.
• W4233370149 hasConceptScore W4233370149C159467904 @default.
• W4233370149 hasConceptScore W4233370149C159985019 @default.
• W4233370149 hasConceptScore W4233370149C168568712 @default.
• W4233370149 hasConceptScore W4233370149C177731217 @default.
• W4233370149 hasConceptScore W4233370149C177774035 @default.
• W4233370149 hasConceptScore W4233370149C178790620 @default.
• W4233370149 hasConceptScore W4233370149C185592680 @default.
• W4233370149 hasConceptScore W4233370149C192562407 @default.
• W4233370149 hasConceptScore W4233370149C2780407432 @default.
• W4233370149 hasConceptScore W4233370149C41008148 @default.
• W4233370149 hasConceptScore W4233370149C521977710 @default.
• W4233370149 hasConceptScore W4233370149C59593255 @default.
• W4233370149 hasConceptScore W4233370149C62520636 @default.
• W4233370149 hasIssue "2" @default.
• W4233370149 hasLocation W42333701491 @default.
• W4233370149 hasOpenAccess W4233370149 @default.
• W4233370149 hasPrimaryLocation W42333701491 @default.
• W4233370149 hasRelatedWork W1980507444 @default.
• W4233370149 hasRelatedWork W1993675820 @default.
• W4233370149 hasRelatedWork W1996372931 @default.
• W4233370149 hasRelatedWork W2010835595 @default.
• W4233370149 hasRelatedWork W2036488326 @default.
• W4233370149 hasRelatedWork W2133136552 @default.
• W4233370149 hasRelatedWork W2148853328 @default.
• W4233370149 hasRelatedWork W2287897933 @default.
• W4233370149 hasRelatedWork W2951970864 @default.

• next