Matches in SemOpenAlex for { <https://semopenalex.org/work/W79595640> ?p ?o ?g. }
Showing items 1 to 57 of
57
with 100 items per page.
- W79595640 abstract "The aim of this thesis is to use computer simulation methods to consider adsorption of both water and carbon dioxide onto oxide surfaces. The materials chosen have direct relevance to current environmental concerns, alkaline earth metal oxides for carbon sequestration and uranium dioxide for the storage and stability of nuclear materials. Chapter one outlines both previous experimental and computational work relevant to these research areas. The computational methodologies used in this thesis are described in chapters two and three. Chapter two outlines how the forces between atoms in the simulation are modelled using both potential-based and electronic structure models. Chapter three details how these are then used to find lowest energy configurations. The main results of the alkaline earth metal oxides are discussed in chapters four and five. Chapter four uses multiconfigurational static lattice simulations of water and CO2 surface adsorptions to identify the most probable adsorption sites and to generate surface phase diagrams as a function of surface composition. Whereas the focus of chapter five is to model interactions in liquid water with both surface and nanoparticles. Chapters six and seven describe the results of simulations on uranium dioxide. Chapter six uses electronic structure methods to model defects and nonstoichiometry in bulk and thin film structures. Chapter seven then describes the calculations of the interactions of water with uranium dioxide surfaces, in terms of both gas phase adsorption and the mineral – water interface with results showing the favourability of surface hydroxylation on the {100} and {110} surfaces. Finally, a summary of the main findings and achievements of this thesis are given in chapter nine, along with a discussion of possible future work." @default.
- W79595640 created "2016-06-24" @default.
- W79595640 creator A5084785088 @default.
- W79595640 date "2009-01-01" @default.
- W79595640 modified "2023-10-03" @default.
- W79595640 title "A computational study of the adsorption of water and carbon dioxide at oxide surfaces" @default.
- W79595640 hasPublicationYear "2009" @default.
- W79595640 type Work @default.
- W79595640 sameAs 79595640 @default.
- W79595640 citedByCount "0" @default.
- W79595640 crossrefType "dissertation" @default.
- W79595640 hasAuthorship W79595640A5084785088 @default.
- W79595640 hasConcept C147789679 @default.
- W79595640 hasConcept C150394285 @default.
- W79595640 hasConcept C171250308 @default.
- W79595640 hasConcept C178790620 @default.
- W79595640 hasConcept C185592680 @default.
- W79595640 hasConcept C191897082 @default.
- W79595640 hasConcept C192562407 @default.
- W79595640 hasConcept C2779851234 @default.
- W79595640 hasConcept C530467964 @default.
- W79595640 hasConceptScore W79595640C147789679 @default.
- W79595640 hasConceptScore W79595640C150394285 @default.
- W79595640 hasConceptScore W79595640C171250308 @default.
- W79595640 hasConceptScore W79595640C178790620 @default.
- W79595640 hasConceptScore W79595640C185592680 @default.
- W79595640 hasConceptScore W79595640C191897082 @default.
- W79595640 hasConceptScore W79595640C192562407 @default.
- W79595640 hasConceptScore W79595640C2779851234 @default.
- W79595640 hasConceptScore W79595640C530467964 @default.
- W79595640 hasLocation W795956401 @default.
- W79595640 hasOpenAccess W79595640 @default.
- W79595640 hasPrimaryLocation W795956401 @default.
- W79595640 hasRelatedWork W133521926 @default.
- W79595640 hasRelatedWork W1444606447 @default.
- W79595640 hasRelatedWork W1504724075 @default.
- W79595640 hasRelatedWork W1993361293 @default.
- W79595640 hasRelatedWork W1999464691 @default.
- W79595640 hasRelatedWork W2023180593 @default.
- W79595640 hasRelatedWork W2051667692 @default.
- W79595640 hasRelatedWork W2090718525 @default.
- W79595640 hasRelatedWork W2157741013 @default.
- W79595640 hasRelatedWork W2275182852 @default.
- W79595640 hasRelatedWork W2312743702 @default.
- W79595640 hasRelatedWork W2382464630 @default.
- W79595640 hasRelatedWork W2481548102 @default.
- W79595640 hasRelatedWork W2489555829 @default.
- W79595640 hasRelatedWork W2586984935 @default.
- W79595640 hasRelatedWork W2952298763 @default.
- W79595640 hasRelatedWork W2974930821 @default.
- W79595640 hasRelatedWork W3041508023 @default.
- W79595640 hasRelatedWork W3173341821 @default.
- W79595640 hasRelatedWork W393223512 @default.
- W79595640 isParatext "false" @default.
- W79595640 isRetracted "false" @default.
- W79595640 magId "79595640" @default.
- W79595640 workType "dissertation" @default.