Sökning: "Physical structure"
Visar resultat 1 - 5 av 2474 avhandlingar innehållade orden Physical structure.
1. Dynamic Structure Discovery and Ion Transport in Liquid Battery Electrolytes
Sammanfattning : The lithium-ion battery (LIB), the realisation of which earned the Nobel Prize in Chemistry 2019, has since its 1991 commercialisation become the dominant energy storage technology first for cell phones and other mobile electronics, then for power tools and other domestic appliances, and currently for electric cars and other vehicles. However, many applications would still benefit from higher power and energy densities, longer life-lengths and safer batteries. LÄS MER
2. Partial methane oxidation from electronic structure calculations
Sammanfattning : Investigating catalytic reactions with computational methods is a powerful approach to understand fundamental aspects of catalytic reactions and find ways to guide catalytic design. Partial methane oxidation is one example of a reaction with intriguing challenges, where a detailed atomistic approach may help to unravel the bottlenecks of this, as of yet, inefficient reaction. LÄS MER
3. Alkylglucosides - physical chemical properties
Sammanfattning : The aim of this study is to characterise the physical-chemical properties of alkylglucosides. Alkylglucosides are non-ionic surfactants synthesized from glucose and a fatty alcohol. The glucose molecule constitutes the hydrophilic head group and the fatty alcohol constitutes the hydrophobic tail. LÄS MER
4. Magnetism and Structure in Metallic Multilayers
Sammanfattning : The interplay between magnetism and structure has been studied in magnetic multilayers by electronic structure calculations based on density functional theory and analyzed in terms of models. The main ideas behind the Korringa-Kohn-Rostocker Green’s function method are described and the implementation of the coherent potential approximation is outlined. LÄS MER
5. The Role of Molecular Heterogeneity in the Structural Dynamics of Aqueous Solutions
Sammanfattning : The liquid-liquid critical point hypothesis suggests that liquid water exists in two liquid states with different local structures, so-called high- and low-density liquid (HDL, LDL). At ambient pressure water locally fluctuates between these two states, with the fluctuations becoming more pronounced as the liquid is supercooled. LÄS MER
