Sökning: "ion correlations"

Visar resultat 1 - 5 av 44 avhandlingar innehållade orden ion correlations.

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

   Författare :Harish Gudla; Daniel Brandell; Chao Zhang; Andreas Heuer; Uppsala universitet; []
   Nyckelord :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;

   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

3. 2. Theoretical Investigations of the Role of Ion-Ion Correlations and Ion-Specific Interactions in Electric Double Layers

   Författare :Erik Wernersson; Göteborgs universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Electric double layers; Electrolyte solutions; Ion-ion correlations; Dispersion forces; Colloidal interactions; Charge inversion; Continuum models;

   Sammanfattning : Electric double layers are ubiquitous, arising in some form in almost every situation involving an interface with an aqueous electrolyte solution. In order to gain insight into the behavior of electrolytes and electric double layers, simple models of bulk and inhomogeneous electrolyte solutions are considered in this thesis. LÄS MER

4. 3. Ion Solvation in Critical Binary Aqueous Solvents Probed by Advanced Synchrotron-Based Techniques

   Författare :Monika Witala; Göteborgs universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; preferential ion solvation; microscopic segregation of hydrophilic ions; ion size asymmetry; critical binary liquid mixtures; 2; 6-dimethylpyridine; potassium chloride; grazing-incidence x-ray fluorescence; small-angle x-ray scattering; mesoscale ordering; x-ray beam-induced local heating;

   Sammanfattning : The Poisson-Boltzmann equation is the standard tool for studying the electrostatic interactions in electrolyte solutions, although it neglects e.g. the ion size and ion-ion correlations. Even experimentally observed specific ion effects cannot be explained in a view of this approximation. LÄS MER

5. 4. Charged Polymers: From DNA to Polyampholytes

   Författare :Malek O Khan; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; computational steering; DNA condensation; ion correlations; electrostatic interactions; colloidal stability; polyampholytes; Monte Carlo simulations; polyelectrolytes; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi;

   Sammanfattning : Three main themes are outlined in this thesis: Polyelectrolytes/DNA : In a living cell, DNA molecules have a compact conformation in order to fit in, while in a test tube they will take on an expanded cylindrical shape, due to the negative phosphate groups along the DNA molecule. With the help of computer simulations it has been shown that like-charged monomers of a poly- electrolyte can attract each other if the counterions are taken into account. LÄS MER

7. 5. Double Layer Forces: the Role of Molecular Solvents

   Författare :Luis Pegado; Fysikalisk kemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Dielectric continuum model; molecular solvent; Stockmayer fluid; electrical double layer; ion-ion correlations; Monte Carlo simulations; thermodynamic modeling; pressure curves; interaction free energy; packing effects;

   Sammanfattning : The dielectric continuum model has rightfully been and continues to be a major workhorse for theory and modelling in Surface and Colloid Chemistry. Due to the implicit description of water, entering only as a scaling constant for charge-charge interactions, one would not expect it to work for short distances. LÄS MER