Sökning: "Computational thermodynamics"

Visar resultat 1 - 5 av 57 avhandlingar innehållade orden Computational thermodynamics.

  1. 1. Profitability = f(G) : Computational Thermodynamics, Materials Design and Process Optimization

    Författare :David Dilner; Malin Selleby; Mao Huahai; André Costa e Silva; KTH; []
    Nyckelord :ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; CALPHAD; steel; sulfide; steelmaking; thermodynamics; ICME; CALPHAD; stål; sulfid; ståltillverkning; termodynamik; ICME; Materials Science and Engineering; Teknisk materialvetenskap;

    Sammanfattning : The thesis starts by giving a motivation to materials modeling as a way to increase profitability but also a possibility decrease the environmental impact. Fundamental concepts of relevance for this work are introduced, this include the materials genome, ICME and of course the CALPHAD method. LÄS MER

  2. 2. Modern Computational Physical Chemistry : An Introduction to Biomolecular Radiation Damage and Phototoxicity

    Författare :Jorge Llano; Leif A. Eriksson; Ulf Ryde; Uppsala universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; Biology; statistical mechanics; biophysical chemistry; interface; surface thermodynamics; bioelectrochemistry; ionizing radiation; radiation therapy; condensed matter; computational chemistry; nucleic acids; radiation damage; electrode potential; electronic transport; photochemistry; strand break; photodynamic action; cytostatic; solvation; solvated electron; absolute potential; chemical potential; Biologi; Biology; Biologi;

    Sammanfattning : The realm of molecular physical chemistry ranges from the structure of matter and the fundamental atomic and molecular interactions to the macroscopic properties and processes arising from the average microscopic behaviour.Herein, the conventional electrodic problem is recast into the simpler molecular problem of finding the electrochemical, real chemical, and chemical potentials of the species involved in redox half-reactions. LÄS MER

  3. 3. Applications of Computational Thermodynamics and Kinetics on Transformations in Stainless Steels

    Författare :Sten Wessman; Malin Selleby; Staffan Hertzman; Bosse Sundman; Hannu Hänninen; KTH; []
    Nyckelord :Stainless Steels; Duplex; Ferrite; Austenite; Computational Thermodynamics; Thermo-Calc; Dictra;

    Sammanfattning : Stainless steels are high-alloyed, usually with multiple components and often also dual matrix phases, as for duplex stainless steels. This make predictions and calculations of alloying effects on equilibria and transformations complicated. LÄS MER

  4. 4. Thermodynamics of Protein Folding and Design

    Författare :Erik Sandelin; Beräkningsbiologi och biologisk fysik; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; protein folding; hydrophobicity; Monte Carlo; sequence analysis; sequence assembly; shotgun sequencing; Mathematical and general theoretical physics; classical mechanics; quantum mechanics; relativity; gravitation; statistical physics; Matematisk och allmän teoretisk fysik; thermodynamics; termodynamik; Fysicumarkivet A:2000:Sandelin; statistisk fysik; relativitet; protein design; klassisk mekanik; kvantmekanik;

    Sammanfattning : The protein folding and protein design problems are addressed, using coarse-grained models with only two types of amino acids, hydrophobic and hydrophilic. In addition to hydrophobicity forces, the models contain sequence-independent local interactions which are found to strongly influence the thermodynamics of these models. LÄS MER

  5. 5. Computational Insights on Functional Materials for Clean Energy Storage : Modeling, Structure and Thermodynamics

    Författare :Tanveer Hussain; Rajeev Ahuja; Caetano R. Miranda; Uppsala universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Molecular dynamics; Hydrogen storage; Chemisorption; Physisorption; Functionalization; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Sammanfattning : The exponential increase in the demands of world’s energy and the devastating effects of current fossil fuels based sources has forced us to reduce our dependence on the current sources as well as finding cleaner, cheaper and renewable alternates. Being abundant, efficient and renewable, hydrogen can be opted as the best possible replacement of the diminishing and harmful fossil fuels. LÄS MER