Sökning: "Poisson-Boltzmann cell model"

Hittade 5 avhandlingar innehållade orden Poisson-Boltzmann cell model.

1. 1. Electrostatic Interactions in Complex Liquids : A Thermodynamic Analysis Based on the Poisson-Boltzmann Equation and the Flexible Surface Model

   Författare :Ingemar Carlsson; Fysikalisk kemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; AOT; AerosolOT; ionic surfactant; spontaneous curvature; bending modulus; bending energy; Helfrich curvature energy; fluid membrane; complex liquid; flexible surface model; micelle; counterion; Poisson-Boltzmann equation; cell model; L3 phase; sponge phas; Physical chemistry; Fysikalisk kemi;

   Sammanfattning : The aim of this study was to analyse physico-chemical properties of some complex liquids using the Poisson-Boltzmann (PB) cell model; to extend the theory to cover bilayer systems with complex global geometry; finally to apply this new extended model to such bilayer systems. The PB cell model provides a practical tool to examine counterion association and phase behaviour for structures of simple geometries; cylindrical and spherical. LÄS MER

3. 2. Challenges in Computational Biochemistry: Solvation and Ligand Binding

   Författare :Jens Carlsson; Johan Åqvist; Chris Reynolds; Uppsala universitet; []
   Nyckelord :Molecular biology; computer simulations; molecular dynamics; solvation free energy; Generalized-Born; Poisson-Boltzmann; ligand binding; binding free energy; linear interaction energy; binding entropy; hydration entropy; Molekylärbiologi;

   Sammanfattning : Accurate calculations of free energies for molecular association and solvation are important for the understanding of biochemical processes, and are useful in many pharmaceutical applications. In this thesis, molecular dynamics (MD) simulations are used to calculate thermodynamic properties for solvation and ligand binding. LÄS MER

4. 3. Precipitation of Kraft Lignin: Yield and Equilibrium

   Författare :Weizhen Zhu; Chalmers tekniska högskola; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; lignin precipitation; molecular weight of lignin; 1H and 13C NMR spectra of lignin; black liquor; Poisson-Boltzmann cell model; LignoBoost process;

   Sammanfattning : Kraft pulping is the dominant pulping process used in the world today. The material efficiency in modern kraft pulp mills is, however, only 40−55% and the final product consists mainly of cellulose. Recently, a novel process called “LignoBoost” has been introduced to separate lignin from kraft black liquor. LÄS MER

5. 4. Adsorption and Self-Assembly of Cationic Surfactants at Silica Surfaces

   Författare :Cecilia Ström; Fysikalisk kemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physical chemistry; Fysikalisk kemi;

   Sammanfattning : The equilibrium self-assembly of cationic surfactants in bulk solution and at negatively-charged silica substrates is investigated experimentally and theoretically. The surfactants used are quaternary ammonium salts, both monovalent (DoTAB, TTAB, CTAB) and divalent (DoPPDAC). LÄS MER

7. 5. Electrostatic Interactions In and Between Biomolecules

   Författare :Mikael Lund; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; quantum chemistry; Fysikalisk kemi; Physical chemistry; Protein-protein interactions; Molecular modelling; Proton binding; Protein electrostatics; Monte Carlo simulation; Charge regulation; Teoretisk kemi; kvantkemi;

   Sammanfattning : Electrostatic interactions in bio-molecular systems are important not only in the living cell but also in more technical applications. Using molecular simulation as well as approximate theories the properties of a number of aqueous protein solutions have been studied. LÄS MER