Matches in SemOpenAlex for { <https://semopenalex.org/work/W2785452558> ?p ?o ?g. }
- W2785452558 endingPage "8101" @default.
- W2785452558 startingPage "8094" @default.
- W2785452558 abstract "A precise understanding of solvation is essential for rational search and design of electrolytes that can meet the performance demands in Li-ion and beyond Li-ion batteries. In the context of Li–O2 batteries, ion pairing is decisive in determining battery capacity via the solution-mediated discharge mechanism without compromising heavily on electrolyte stability. We argue that models based on coordination numbers of the counterion only in the first solvation shell are inadequate to describe the extent of ion pairing, especially at higher salt concentrations, and are often not consistent with experimental observations. In this study, we use classical molecular dynamics simulations for several Li salt anion (NO3–, BF4–, CF3SO3–, and (CF3SO2)2N–) and nonaqueous solvent (dimethyl sulfoxide, dimethoxyethane, acetonitrile, tetrahydrofuran, and dimethylacetamide) combinations to improve the understanding of ion paring with the help of a new metric of ion pairing. We proposed a metric that defines the degree of clustering of a cation by its counterions and solvent molecules on a continuous scale, the limits of which are based on a simple and intuitive condition of charge neutrality. Using these metrics, we identify the extent of ion pairing in good agreement with experimental solvation phase diagrams and further discuss its usefulness in understanding commonly employed measures of salt and solvent donicity, such as the Gutmann donor number." @default.
- W2785452558 created "2018-02-23" @default.
- W2785452558 creator A5019439518 @default.
- W2785452558 creator A5048936220 @default.
- W2785452558 creator A5066772714 @default.
- W2785452558 creator A5074279205 @default.
- W2785452558 creator A5081036535 @default.
- W2785452558 date "2018-03-15" @default.
- W2785452558 modified "2023-09-26" @default.
- W2785452558 title "Understanding Ion Pairing in High-Salt Concentration Electrolytes Using Classical Molecular Dynamics Simulations and Its Implications for Nonaqueous Li–O<sub>2</sub> Batteries" @default.
- W2785452558 cites W1031578623 @default.
- W2785452558 cites W1782726582 @default.
- W2785452558 cites W1990790343 @default.
- W2785452558 cites W2019879494 @default.
- W2785452558 cites W2047478995 @default.
- W2785452558 cites W2055621447 @default.
- W2785452558 cites W2057345633 @default.
- W2785452558 cites W2058078276 @default.
- W2785452558 cites W2058664413 @default.
- W2785452558 cites W2058938611 @default.
- W2785452558 cites W2059836749 @default.
- W2785452558 cites W2062710357 @default.
- W2785452558 cites W2064998085 @default.
- W2785452558 cites W2072135258 @default.
- W2785452558 cites W2074823850 @default.
- W2785452558 cites W2077585952 @default.
- W2785452558 cites W2078520140 @default.
- W2785452558 cites W2083373735 @default.
- W2785452558 cites W2093233380 @default.
- W2785452558 cites W2099681095 @default.
- W2785452558 cites W2118514820 @default.
- W2785452558 cites W2124844594 @default.
- W2785452558 cites W2152502531 @default.
- W2785452558 cites W2159744994 @default.
- W2785452558 cites W2161117780 @default.
- W2785452558 cites W2164896152 @default.
- W2785452558 cites W2170922138 @default.
- W2785452558 cites W2171571841 @default.
- W2785452558 cites W2179048033 @default.
- W2785452558 cites W2256369987 @default.
- W2785452558 cites W2277807819 @default.
- W2785452558 cites W2296357928 @default.
- W2785452558 cites W2302060119 @default.
- W2785452558 cites W2319030935 @default.
- W2785452558 cites W2328301981 @default.
- W2785452558 cites W2329025924 @default.
- W2785452558 cites W2329108433 @default.
- W2785452558 cites W2330494931 @default.
- W2785452558 cites W2342475091 @default.
- W2785452558 cites W2462760491 @default.
- W2785452558 cites W2510611986 @default.
- W2785452558 cites W2612091655 @default.
- W2785452558 cites W4211250518 @default.
- W2785452558 cites W4376849548 @default.
- W2785452558 cites W853322686 @default.
- W2785452558 doi "https://doi.org/10.1021/acs.jpcc.8b00944" @default.
- W2785452558 hasPublicationYear "2018" @default.
- W2785452558 type Work @default.
- W2785452558 sameAs 2785452558 @default.
- W2785452558 citedByCount "19" @default.
- W2785452558 countsByYear W27854525582018 @default.
- W2785452558 countsByYear W27854525582019 @default.
- W2785452558 countsByYear W27854525582020 @default.
- W2785452558 countsByYear W27854525582021 @default.
- W2785452558 countsByYear W27854525582022 @default.
- W2785452558 countsByYear W27854525582023 @default.
- W2785452558 crossrefType "journal-article" @default.
- W2785452558 hasAuthorship W2785452558A5019439518 @default.
- W2785452558 hasAuthorship W2785452558A5048936220 @default.
- W2785452558 hasAuthorship W2785452558A5066772714 @default.
- W2785452558 hasAuthorship W2785452558A5074279205 @default.
- W2785452558 hasAuthorship W2785452558A5081036535 @default.
- W2785452558 hasBestOaLocation W27854525582 @default.
- W2785452558 hasConcept C121332964 @default.
- W2785452558 hasConcept C134018914 @default.
- W2785452558 hasConcept C14103023 @default.
- W2785452558 hasConcept C145148216 @default.
- W2785452558 hasConcept C147597530 @default.
- W2785452558 hasConcept C147789679 @default.
- W2785452558 hasConcept C148093993 @default.
- W2785452558 hasConcept C149823470 @default.
- W2785452558 hasConcept C159467904 @default.
- W2785452558 hasConcept C163258240 @default.
- W2785452558 hasConcept C17525397 @default.
- W2785452558 hasConcept C178790620 @default.
- W2785452558 hasConcept C185592680 @default.
- W2785452558 hasConcept C2182769 @default.
- W2785452558 hasConcept C2778541603 @default.
- W2785452558 hasConcept C34814092 @default.
- W2785452558 hasConcept C54101563 @default.
- W2785452558 hasConcept C555008776 @default.
- W2785452558 hasConcept C59593255 @default.
- W2785452558 hasConcept C62520636 @default.
- W2785452558 hasConcept C68801617 @default.
- W2785452558 hasConcept C71924100 @default.
- W2785452558 hasConcept C97355855 @default.
- W2785452558 hasConceptScore W2785452558C121332964 @default.
- W2785452558 hasConceptScore W2785452558C134018914 @default.