FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3208269320> ?p ?o ?g. }

• W3208269320 endingPage "117859" @default.
• W3208269320 startingPage "117859" @default.
• W3208269320 abstract "• Dibutylphosphate/n-propylamine equimolar mixture exhibits ionic liquid behaviour. • The proton transfer from dibutylphosphate to n-propylamine is concerted involving several molecules. • Proton tranfer from dibutylphosphate to n-propylamine requires collective conformational rearrangement. • In dibutylphosphate/n-propylamine mixtures self-segregation of polar headgroups takes place. Owing to the amphiphilic nature of their constituent molecules, binary mixtures of pure liquid surfactants are usually characterized by enhanced nano-segregation and thus can exhibit interesting transport properties and complex macroscopic behavior. In this ambit it was recently shown by Turco Liveri et al. (2018) that mixtures of short aliphatic chains compounds at room temperature, such as dibutyl phosphate (DBP) and n -propylamine (PA) liquids, display ionic liquid–like behavior ascribed to phosphate-to-amine proton transfer. To gain a detailed molecular picture of the system structure and dynamics and to understand the molecular mechanisms at the basis of the observed behavior, in the present study a combination of ab initio Density Functional Theory (DFT) calculation and ab initio Molecular Dynamics (AIMD) simulation has been carried out on DBP + PA clusters. It was found that in these systems the proton transfer is a cooperative process boosted by the concerted interactions of more than one DBP-PA pair. Moreover, classical molecular dynamics (MD) simulations of large DBP + PA systems showed that, triggered by steric effects due to the alkyl chains of both components, these interactions are able to build an extended network of polar domains embedded in an apolar environment of alkyl chains." @default.
• W3208269320 created "2021-11-08" @default.
• W3208269320 creator A5010251584 @default.
• W3208269320 creator A5018619838 @default.
• W3208269320 creator A5028361954 @default.
• W3208269320 creator A5051190560 @default.
• W3208269320 date "2021-12-01" @default.
• W3208269320 modified "2023-09-27" @default.
• W3208269320 title "Structure and dynamics of dibutylphosphate/n-propylamine ionic liquid: A multi-scale theoretical study" @default.
• W3208269320 cites W1430353340 @default.
• W3208269320 cites W1599552070 @default.
• W3208269320 cites W1965092590 @default.
• W3208269320 cites W1970410124 @default.
• W3208269320 cites W1971808539 @default.
• W3208269320 cites W1978046662 @default.
• W3208269320 cites W1982952953 @default.
• W3208269320 cites W1985049473 @default.
• W3208269320 cites W1989060947 @default.
• W3208269320 cites W1998524463 @default.
• W3208269320 cites W2000770615 @default.
• W3208269320 cites W2003949305 @default.
• W3208269320 cites W2006845432 @default.
• W3208269320 cites W2014166972 @default.
• W3208269320 cites W2014919752 @default.
• W3208269320 cites W2017196167 @default.
• W3208269320 cites W2018182143 @default.
• W3208269320 cites W2027848037 @default.
• W3208269320 cites W2029667189 @default.
• W3208269320 cites W2036788624 @default.
• W3208269320 cites W2044591029 @default.
• W3208269320 cites W2046106665 @default.
• W3208269320 cites W2050111940 @default.
• W3208269320 cites W2052243868 @default.
• W3208269320 cites W2057477511 @default.
• W3208269320 cites W2057806291 @default.
• W3208269320 cites W2062633203 @default.
• W3208269320 cites W2066951434 @default.
• W3208269320 cites W2067174909 @default.
• W3208269320 cites W2075370047 @default.
• W3208269320 cites W2082292248 @default.
• W3208269320 cites W2095032068 @default.
• W3208269320 cites W2096747776 @default.
• W3208269320 cites W2128572087 @default.
• W3208269320 cites W2143487181 @default.
• W3208269320 cites W2146411229 @default.
• W3208269320 cites W2202168546 @default.
• W3208269320 cites W2289745894 @default.
• W3208269320 cites W2325416032 @default.
• W3208269320 cites W2327779266 @default.
• W3208269320 cites W2345193083 @default.
• W3208269320 cites W2604317485 @default.
• W3208269320 cites W2802398502 @default.
• W3208269320 cites W2884897436 @default.
• W3208269320 cites W2912585434 @default.
• W3208269320 cites W2943989597 @default.
• W3208269320 cites W2966167600 @default.
• W3208269320 cites W2966907642 @default.
• W3208269320 cites W2982394060 @default.
• W3208269320 cites W2998705250 @default.
• W3208269320 cites W3018449936 @default.
• W3208269320 cites W3020059849 @default.
• W3208269320 cites W3044414786 @default.
• W3208269320 cites W3086801715 @default.
• W3208269320 cites W3104098743 @default.
• W3208269320 cites W3111229198 @default.
• W3208269320 doi "https://doi.org/10.1016/j.molliq.2021.117859" @default.
• W3208269320 hasPublicationYear "2021" @default.
• W3208269320 type Work @default.
• W3208269320 sameAs 3208269320 @default.
• W3208269320 citedByCount "1" @default.
• W3208269320 countsByYear W32082693202022 @default.
• W3208269320 crossrefType "journal-article" @default.
• W3208269320 hasAuthorship W3208269320A5010251584 @default.
• W3208269320 hasAuthorship W3208269320A5018619838 @default.
• W3208269320 hasAuthorship W3208269320A5028361954 @default.
• W3208269320 hasAuthorship W3208269320A5051190560 @default.
• W3208269320 hasConcept C121332964 @default.
• W3208269320 hasConcept C131779359 @default.
• W3208269320 hasConcept C145148216 @default.
• W3208269320 hasConcept C147597530 @default.
• W3208269320 hasConcept C147789679 @default.
• W3208269320 hasConcept C154881586 @default.
• W3208269320 hasConcept C15920480 @default.
• W3208269320 hasConcept C159467904 @default.
• W3208269320 hasConcept C161790260 @default.
• W3208269320 hasConcept C178790620 @default.
• W3208269320 hasConcept C185592680 @default.
• W3208269320 hasConcept C201194858 @default.
• W3208269320 hasConcept C2182769 @default.
• W3208269320 hasConcept C2780263894 @default.
• W3208269320 hasConcept C2780850051 @default.
• W3208269320 hasConcept C32909587 @default.
• W3208269320 hasConcept C521977710 @default.
• W3208269320 hasConcept C54516573 @default.
• W3208269320 hasConcept C59593255 @default.
• W3208269320 hasConcept C62520636 @default.
• W3208269320 hasConcept C67407626 @default.
• W3208269320 hasConceptScore W3208269320C121332964 @default.

• next