Sökning: "hydration free energy"

Visar resultat 1 - 5 av 21 avhandlingar innehållade orden hydration free energy.

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

    Författare :Liangdong Fan; Bin Zhu; Torsten Fransson; Mahmut D. MAT; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; 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;

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

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

    Sammanfattning : 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. LÄS MER

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

    Författare :Martin Almlöf; Johan Åqvist; Chris Oostenbrink; Uppsala universitet; []
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

  7. 5. Solvation properties of proteins in membranes

    Författare :Anna CV Johansson; Erik Lindahl; Mounir Tarek; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; membrane protein; lipid bilayer; free energy; solvation; insertion; molecular dynamics simulations; protein mass fraction; Theoretical chemistry; Teoretisk kemi; Biochemistry; biokemi;

    Sammanfattning : Knowledge about the insertion and stabilization of membrane proteins is a key step towards understanding their function and enabling membrane protein design. Transmembrane helices are normally quite hydrophobic to insert efficiently, but there are many exceptions with unfavorable polar or titratable residues. LÄS MER