Sökning: "analytical bond order potential"

Hittade 4 avhandlingar innehållade orden analytical bond order potential.

  1. 1. Dissolution of cellulose in aqueous hydroxide base solvents

    Författare :Beatrice Swensson; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; aqueous; NaOH; quaternary ammonium hydroxide; solvent; cellulose; dissolution;

    Sammanfattning : As we move towards a circular bioeconomy, new and advanced materials based on cellulose are constantly developed. Unlike most plastics or metals, cellulose cannot be melted, and therefore dissolution is an important tool for processing of cellulose but also for analytical purposes. LÄS MER

  3. 2. Temperature dependent atomic-scale modeling of interfaces in cemented carbides

    Författare :Martin Gren; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; hardmetals; analytical bond order potential; wetting; WC-Co; density functional theory; free energies; interfaces; complexions; cemented carbides; phase diagram;

    Sammanfattning : Material properties can now be calculated directly from first principles using density functional theory (DFT) which has a great predictive power and can, in cases that are difficult to approach experimentally, provide crucial insights on the atomic and electronic level. Such cases include the thermodynamics of interfaces and surfaces which are crucial factors for the structure and macroscopic properties of many materials, where cemented carbides are one example. LÄS MER

  4. 3. Compound-specific stable chlorine isotope analysis : A versatile tool for investigating biochemical and geochemical processes of organochlorine substances

    Författare :Henry Holmstrand; Per Andersson; Örjan Gustafsson; Neil Sturchio; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; compound-specific chlorine isotope analysis; chlorinated organic compounds; Environmental chemistry; Miljökemi;

    Sammanfattning : Chlorinated organic compounds (OCls) from anthropogenic sources are generally considered to be a class of chemicals with high potential for ecotoxicity, including infamous substances such as polychlorinated biphenyls (PCB), dichloro-dibenzo-trichloroethane (DDT) and polychlorinated dibenzo-p-dioxins (PCDD). OCls are also produced naturally, sometimes at the same order of magnitude as anthropogenic compounds. LÄS MER

  5. 4. On translucent yttria stabilized zirconia ceramics: Mechanical considerations, phase transformation and cement choices

    Författare :Sebastian Franco Tabares; Göteborgs universitet; []
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; zirconia; translucent; yttria; air-borne particle abrasion; 10-MDP; cement;

    Sammanfattning : New zirconia formulations (4Y and 5Y-zirconias) have been introduced for prosthodontic therapy and are commercialized as “translucent” zirconias. No clinical information providing their survival rates or complications has been provided to the date. LÄS MER