Sökning: "surface thermodynamics"

Visar resultat 1 - 5 av 80 avhandlingar innehållade orden surface thermodynamics.

  1. 1. Elements of modeling nanoparticle growth: Surface thermodynamics and dispersive interactions

    Författare :Joakim Löfgren; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; density functional theory; growth mechanism; gold nanorods; dispersive interactions; molecular dynamics; van der Waals forces; thermodynamics; CTAB; anisotropic nanoparticles; modeling; surface phase diagram;

    Sammanfattning : Metal nanoparticles have in recent decades been the subject of intense research owing to their wide range of size and shape-dependent properties, which makes them interesting candidates for a variety of applications. Gold nanorods represent a particularly intriguing type of particle due to their tunable plasmonic properties. LÄS MER

  3. 2. Adsorption of surface active elements on the iron (100) surface : A study based on ab initio calculations

    Författare :Weimin Cao; Seshadri Seetharaman; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; sulfur; oxygen; surface adsorption; iron surface; ab initio calculations; adsorption energy; work function; difference charge density; thermodynamic stability; average velocity; Materials science; Teknisk materialvetenskap;

    Sammanfattning : In the present work, the structural, electronic properties, thermodynamic stability and adatom surface movements of oxygen and sulfur adsorption on the Fe surface were studied based on the ab initio method. Firstly, the oxygen adsorbed on the iron (100) surface is investigated at the three adsorption sites top, bridge and hollow sites, respectively. LÄS MER

  4. 3. Hydrogen Storage Materials : Design, Catalysis, Thermodynamics, Structure and Optics

    Författare :Carlos Moysés Graça Araújo; Rajeev Ahuja; Ole Martin Løvvik; Uppsala universitet; []
    Nyckelord :Materials science; Hydrogen-storage materials; Density functional theory; Molecular dynamics; Catalysis; Thermodynamics; Optics; Materialvetenskap;

    Sammanfattning : Hydrogen is abundant, uniformly distributed throughout the Earth's surface and its oxidation product (water) is environmentally benign. Owing to these features, it is considered as an ideal synthetic fuel for a new world energetic matrix (renewable, secure and environmentally friendly) that could allow a sustainable future development. LÄS MER

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

    Författare :Tanveer Hussain; Rajeev Ahuja; Caetano R. Miranda; Uppsala universitet; []
    Nyckelord :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

  7. 5. Piezoelectricity, Phase Stability, and Surface Diffusion in Multicomponent Nitrides

    Författare :Christopher Tholander; Björn Alling; Lars Hultman; Ferenc Tasnádi; Liverius Lymperakis; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : The last hundred years have been full of scientific discoveries leading to technological advances, such as, computers, smart phones, etc. Most of the advances would not have been possible without new discoveries within the vast field of materials science. LÄS MER