Search for dissertations about: "free energy of hydration"

Showing result 1 - 5 of 19 swedish dissertations containing the words free energy of hydration.

  1. 1. Development and characterization of functional composite materials for advanced energy conversion technologies

    Author : Liangdong Fan; Bin Zhu; Torsten Fransson; Mahmut D. MAT; KTH; []
    Keywords : ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; TEKNIK OCH TEKNOLOGIER; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; ENGINEERING AND TECHNOLOGY; Low temperature ceramic fuel cell; Ceria-carbonate composite; Electrolysis; Transition metal oxide; Symmetrical fuel cells; All-nanocomposite fuel cell; Electrolyte-free fuel cell; Solar cell; ion conductor and semiconductor; SRA - Energy; SRA - Energi;

    Abstract : The solid oxide fuel cell (SOFC) is a potential high efficient electrochemical device for vehicles, auxiliary power units and large-scale stationary power plants combined heat and power application. The main challenges of this technology for market acceptance are associated with cost and lifetime due to the high temperature (700-1000 oC) operation and complex cell structure, i. READ MORE

  2. 2. Computational Analysis of Aqueous Drug Solubility – Influence of the Solid State

    Author : Carola Wassvik; Per Artursson; Anders G Holmén; Valentino J. Stella; Uppsala universitet; []
    Keywords : Pharmaceutics; intrinsic solubility; solubility prediction; drug solubility; solid state; melting point; enthalpy of melting; entropy of melting; solvation; free energy of hydration; QSPR; multivariate analysis; PCA; PLS; Galenisk farmaci;

    Abstract : Aqueous solubility is a key parameter influencing the bioavailability of drugs and drug candidates. In this thesis computational models for the prediction of aqueous drug solubility were explored. READ MORE

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

    Author : Jens Carlsson; Johan Åqvist; Chris Reynolds; Uppsala universitet; []
    Keywords : 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;

    Abstract : 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. READ MORE

  4. 4. Computational Methods for Calculation of Ligand-Receptor Binding Affinities Involving Protein and Nucleic Acid Complexes

    Author : Martin Almlöf; Johan Åqvist; Chris Oostenbrink; Uppsala universitet; []
    Keywords : Theoretical chemistry; computer simulations; molecular dynamics; linear interaction energy; binding free energy; linear response; protein-protein interactions; structure-based design; point mutations; hot spots; solvation free energy; Teoretisk kemi;

    Abstract : The ability to accurately predict binding free energies from computer simulations is an invaluable resource in understanding biochemical processes and drug action. Several methods based on microscopic molecular dynamics simulations exist, and in this thesis the validation, application, and development of the linear interaction energy (LIE) method is presented. READ MORE

  5. 5. Hybrid Solvents based on Ionic Liquids/Deep Eutectic Solvents for CO2 Separation : Experiments, Modeling, Process Simulation and Evaluation

    Author : Chunyan Ma; Xiaoyan Ji; Päivi Mäki-Arvela; Luleå tekniska universitet; []
    Keywords : ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; TEKNIK OCH TEKNOLOGIER; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; ENGINEERING AND TECHNOLOGY; CO2 separation; Ionic liquids; Deep eutectic solvents; Cosolvent; Thermodynamic modeling; Process simulation and evaluation; Energiteknik; Energy Engineering;

    Abstract : CO2 separation plays a vital role in reducing CO2 emissions to combat climate change, in which solvent-based absorption is widely considered the most promising technology. Many conventional chemical and physical solvents have been introduced for CO2 separation, still facing challenges. READ MORE