Sökning: "vibrational entropy"

Visar resultat 1 - 5 av 9 avhandlingar innehållade orden vibrational entropy.

  1. 1. Simulation of lattice defacts im metals

    Författare :Mattias Forsblom; KTH; []
    Nyckelord :lattice defect; dislocation; stacking fault; face-centered cubic structure; molecular dynamics; vibrational entropy;

    Sammanfattning : .... LÄS MER

  3. 2. Structure-Specific Vibrational Modes of Isolated Biomolecules Studied with Mid- and Far-Infrared Laser Spectroscopy

    Författare :Vasyl Yatsyna; Göteborgs universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; far-infrared gas-phase spectroscopy; conformers; vibrational anharmonicity; infrared multiple photon dissociation; peptide structure; folded and extended peptides; hydrogen bonding;

    Sammanfattning : Biomolecular structure elucidation is crucial for our detailed understanding of various biological processes, since there is an intimate relationship between the biomolecular function and structure. In this respect, isolated biomolecules, despite being outside of their natural environment, are perfect model systems for in-depth studies of various fundamental interactions that govern the formation of biomolecular structure. LÄS MER

  4. 3. Theoretical studies of the coupling between electronic, vibrational, configurational and structural effects in metal borides

    Författare :Erik Johansson; Björn Alling; Johanna Rosén; Paul Erhart; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : This thesis addresses theoretical studies of the coupling between electronic, vibrational, configurational and structural degrees of freedom in metal borides. The effect of external conditions of temperature, pressure and composition on the interplay between internal degrees of freedom is investigated. LÄS MER

  5. 4. Atomistic simulation and experimental studies of transition metal systems involving carbon and nitrogen

    Författare :Jiaying Xie; Seshadri Seetharaman; Oleg Ostrovski; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Transition metal carbides; Transition metal nitrides; Transition metal carbo-nitrides; Lattice inversion method; Interatomic potential; Atomistic simulation; Metallurgical process engineering; Metallurgisk processteknik;

    Sammanfattning : The present work was initiated to investigate the stability, structural and thermodynamic properties of transition metal carbides, nitrides and carbo-nitrides by atomistic simulations and experimentations. The interatomic pair potentials of Cr-Cr, Mn-Mn, Fe-Fe, C-C, Cr-C, Mn-C, Fe-C, Cr-Fe, Cr-N and Mn-N were inverted by the lattice inversion method and ab initio cohesive energies, and then employed to investigate the properties of Cr-, Mn- and Fe-carbides by atomistic simulations in this work. LÄS MER

  7. 5. Exploring magnetocaloric materials by ab-initio methods

    Författare :Rafael Martinho Vieira; Heike C. Herper; Torbjörn Björkman; Olle Eriksson; Markus Gruner; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; magnetocaloric; magnetism; ab-initio;

    Sammanfattning : This thesis explores the characterization of magnetocaloric materials from first-principles calculations, emphasizing entropy variation associated with the magnetocaloric effect. The study happens in the context of the search for new magnetocaloric materials to be applied in domestic magnetic refrigerators,  as environmentally friendly and energy-efficient alternatives to conventional vapor-compression devices. LÄS MER