Sökning: "Ion coordination"
Visar resultat 1 - 5 av 68 avhandlingar innehållade orden Ion coordination.
1. Using Molecular Dynamics Simulations to Explore Critical Property Relationships in Polymer Electrolytes : Polarity, Coordination, Ionic transport, Ion-pairing, and Ion-ion Correlations
Sammanfattning : While ion transport in solid polymer electrolytes (SPEs) has been explored for decades, there still remains controversies about its fundamental properties, often correlated with gaps between experimental and computational studies. Using molecular dynamics simulations to understand the complex transport mechanisms and also to fill these gaps is the main goal of this thesis. LÄS MER
2. Cation Conduction and Coordination in Carbonyl-Containing Compounds : Li+ Transport in Alternative Polymer Electrolyte Host Materials
Sammanfattning : The field of solid polymer electrolytes (SPEs) used to create safer lithium-ion batteries has been dominated by polyethylene oxide (PEO) since the discovery of its ion-conducting properties in the 1970s. In this thesis, as an alternative, the ion coordination and conduction properties of SPEs based on polyketones, polyesters and polycarbonates are investigated. LÄS MER
3. Theoretical Reflections of Solvation in Polar Media
Sammanfattning : Using experiments it is rather easy to measure things on the macroscopic length scale, while it is much harder to measure something in the microscopic world like molecular structure. The opposite is true in theoretical chemistry. LÄS MER
4. Metal ion coordination in polymer electrolytes
Sammanfattning : .... LÄS MER
5. Classical and Car-Parrinello Molecular Dynamics Simulations of Polyvalent Metal Ions in Water
Sammanfattning : The aqueous solvation of metal ions is one of the long-standing and complex problems in chemistry, with implications for and applications in a broad range of biochemical and electrochemical systems, where water is the all-pervasive medium.This thesis describes computer simulations of Al3+(aq), Fe2+(aq), Fe3+(aq) and Cu2+(aq). LÄS MER