Search for dissertations about: "Ion coordination"

Showing result 1 - 5 of 68 swedish dissertations containing the words Ion coordination.

2. 1. Using Molecular Dynamics Simulations to Explore Critical Property Relationships in Polymer Electrolytes : Polarity, Coordination, Ionic transport, Ion-pairing, and Ion-ion Correlations

   Author : Harish Gudla; Daniel Brandell; Chao Zhang; Andreas Heuer; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Solid polymer electrolytes; molecular dynamics simulations; solvent polarity; ion-pairing; ion coordination; ion transport mechanisms; Kemi med inriktning mot materialkemi; Chemistry with specialization in Materials Chemistry; Kemi med inriktning mot materialkemi; Chemistry with specialization in Materials Chemistry;

   Abstract : 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. READ MORE

4. 2. Cation Conduction and Coordination in Carbonyl-Containing Compounds : Li+ Transport in Alternative Polymer Electrolyte Host Materials

   Author : Therese Eriksson; Daniel Brandell; Jonas Mindemark; Claudio Gerbaldi; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Solid polymer electrolytes; Lithium ion batteries; Ion transport; Polyester; Polycarbonate; Polyketone; Ion coordination; Kemi med inriktning mot materialkemi; Chemistry with specialization in Materials Chemistry;

   Abstract : 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. READ MORE

5. 3. Theoretical Reflections of Solvation in Polar Media

   Author : Daniel Hagberg; Beräkningskemi; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; kvantkemi; Teoretisk kemi; quantum chemistry; Theoretical chemistry; Coordination; Water; Uranyl; Intermolecular forces; Simulation; Dielectric; Cluster; Hofmeister series; Ion; Interaction; Dipole;

   Abstract : 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. READ MORE

6. 4. Metal ion coordination in polymer electrolytes

   Author : Annika Bernson; Uppsala universitet; []
   Keywords : NATURAL SCIENCES; NATURVETENSKAP;

   Abstract : .... READ MORE

7. 5. Classical and Car-Parrinello Molecular Dynamics Simulations of Polyvalent Metal Ions in Water

   Author : Sami Amira; Kersti Hermansson; Imre Bako; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Inorganic chemistry; Car-Parrinello molecular dynamics simulations; ab initio calculations; ion; copper; aluminium; metal ion; water; aqueous solution; solvation; Oorganisk kemi; Inorganic chemistry; Oorganisk kemi;

   Abstract : 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). READ MORE