Matches in SemOpenAlex for { <https://semopenalex.org/work/W2897598495> ?p ?o ?g. }
Showing items 1 to 73 of
73
with 100 items per page.
- W2897598495 abstract "Ionic liquids (ILs) are molten salts at temperatures below 100 °C or at room temperature, achieving this by possessing ions that pack weakly, preventing the formation of a stable crystal lattice. The very low or non-existent volatility of the liquids is one of the most important reasons for why ILs are explored for carbon dioxide (CO2) capture, along with interesting properties such as thermal stability, nonflammability and tunability for high CO2 solubility. It is therefore important to understand, at a molecular level, the structure and properties of ILs. The work presented in this thesis employs classical molecular dynamics (MD) simulations to investigate ILs at varying temperature and varying loadings of CO2. Initially, the interatomic potentials or force field (FF) that can be used to simulate ILs are researched, before choosing two: The Generalised Amber FF (GAFF) and Canongia Lopez and Padua FF (CL&PFF). After a comparison of densities and structures resultant, further validation on the CL&PFF is reported. Subsequently, a phosphonium based IL, [P66614][NTf2], is investigated in a pure state at varying temperatures, to compare with experimental data. We study the density, structure and diffusion of the system, in terms of cation, anion and ion pair. We reinforce the results of our initial FF comparison, as the density is calculated to a high degree of accuracy compared with experiment. We continue to describe the influence of temperature on the structure and dynamics, comparing with experimental data where available. Finally, we considered the IL’s reported CO2 solubility and explored different loadings of CO2 in the IL system. We observe significant changes in IL structure and diffusion with even small loadings of CO2, along with interesting CO2 interactions and diffusion. Following on from this, we detail the initial modelling of a phosphonium based superbase ionic liquid, with a combination of FFs and scaling of atomic charges to better detail the diffusivity of the IL. Thus, in this thesis, we present ILs as a media that offers significant performance benefits when compared to traditional organic solvents for carbon capture. Additionally, we confirm the suitability of MD simulations for the accurate description and elucidation of structural and diffusive properties of ILs." @default.
- W2897598495 created "2018-10-26" @default.
- W2897598495 creator A5050566592 @default.
- W2897598495 date "2018-05-28" @default.
- W2897598495 modified "2023-09-26" @default.
- W2897598495 title "Molecular simulations of ionic liquids for CO₂ capture" @default.
- W2897598495 hasPublicationYear "2018" @default.
- W2897598495 type Work @default.
- W2897598495 sameAs 2897598495 @default.
- W2897598495 citedByCount "0" @default.
- W2897598495 crossrefType "dissertation" @default.
- W2897598495 hasAuthorship W2897598495A5050566592 @default.
- W2897598495 hasConcept C10803110 @default.
- W2897598495 hasConcept C121332964 @default.
- W2897598495 hasConcept C145148216 @default.
- W2897598495 hasConcept C147597530 @default.
- W2897598495 hasConcept C147789679 @default.
- W2897598495 hasConcept C154881586 @default.
- W2897598495 hasConcept C155574463 @default.
- W2897598495 hasConcept C159467904 @default.
- W2897598495 hasConcept C161790260 @default.
- W2897598495 hasConcept C178790620 @default.
- W2897598495 hasConcept C185592680 @default.
- W2897598495 hasConcept C192562407 @default.
- W2897598495 hasConcept C2780707935 @default.
- W2897598495 hasConcept C59061564 @default.
- W2897598495 hasConcept C59593255 @default.
- W2897598495 hasConcept C62520636 @default.
- W2897598495 hasConcept C97355855 @default.
- W2897598495 hasConceptScore W2897598495C10803110 @default.
- W2897598495 hasConceptScore W2897598495C121332964 @default.
- W2897598495 hasConceptScore W2897598495C145148216 @default.
- W2897598495 hasConceptScore W2897598495C147597530 @default.
- W2897598495 hasConceptScore W2897598495C147789679 @default.
- W2897598495 hasConceptScore W2897598495C154881586 @default.
- W2897598495 hasConceptScore W2897598495C155574463 @default.
- W2897598495 hasConceptScore W2897598495C159467904 @default.
- W2897598495 hasConceptScore W2897598495C161790260 @default.
- W2897598495 hasConceptScore W2897598495C178790620 @default.
- W2897598495 hasConceptScore W2897598495C185592680 @default.
- W2897598495 hasConceptScore W2897598495C192562407 @default.
- W2897598495 hasConceptScore W2897598495C2780707935 @default.
- W2897598495 hasConceptScore W2897598495C59061564 @default.
- W2897598495 hasConceptScore W2897598495C59593255 @default.
- W2897598495 hasConceptScore W2897598495C62520636 @default.
- W2897598495 hasConceptScore W2897598495C97355855 @default.
- W2897598495 hasLocation W28975984951 @default.
- W2897598495 hasOpenAccess W2897598495 @default.
- W2897598495 hasPrimaryLocation W28975984951 @default.
- W2897598495 hasRelatedWork W2007647025 @default.
- W2897598495 hasRelatedWork W2039786651 @default.
- W2897598495 hasRelatedWork W2075846025 @default.
- W2897598495 hasRelatedWork W2134796192 @default.
- W2897598495 hasRelatedWork W2221224881 @default.
- W2897598495 hasRelatedWork W2240674806 @default.
- W2897598495 hasRelatedWork W2323184976 @default.
- W2897598495 hasRelatedWork W2325725781 @default.
- W2897598495 hasRelatedWork W2331209115 @default.
- W2897598495 hasRelatedWork W2766749974 @default.
- W2897598495 hasRelatedWork W2767188015 @default.
- W2897598495 hasRelatedWork W2792823032 @default.
- W2897598495 hasRelatedWork W2900624318 @default.
- W2897598495 hasRelatedWork W2901572451 @default.
- W2897598495 hasRelatedWork W2904171132 @default.
- W2897598495 hasRelatedWork W2922218529 @default.
- W2897598495 hasRelatedWork W2938646801 @default.
- W2897598495 hasRelatedWork W2982550946 @default.
- W2897598495 hasRelatedWork W3146756041 @default.
- W2897598495 hasRelatedWork W3201771105 @default.
- W2897598495 isParatext "false" @default.
- W2897598495 isRetracted "false" @default.
- W2897598495 magId "2897598495" @default.
- W2897598495 workType "dissertation" @default.