Sökning: "non-equilibrium molecular dynamics"

Hittade 5 uppsatser innehållade orden non-equilibrium molecular dynamics.

  1. 1. Influence of strain and point defects on the Seebeck coefficient of thermoelectric CoSb3 : Inverkan av töjnings och punktdefekter på Seebeck-koefficienten för termoelektrisk CoSb3

    Master-uppsats, Malmö universitet/Fakulteten för teknik och samhälle (TS)

    Författare :Ibrahim Awala; [2021]
    Nyckelord :Cobalt antimonide; Thermoelectric; Strain; Seebeck coefficient; oxidation; DFT; DFT-MD;

    Sammanfattning : Many studies and experiments have been conducted over the years to find solutions to the electricity problem. This issue is not just related to how fossil fuels are dispensed. Also, the environmental concerns associated with using fossil fuels have become a severe issue, which is a major cause of environmental pollution and ozone layer damage. LÄS MER

  3. 2. Titanium vacancy diffusion in TiN via non-equilibrium ab initio molecular dynamics

    Master-uppsats, Linköpings universitet/Teoretisk Fysik

    Författare :Davide Gambino; [2016]
    Nyckelord :Titanium nitride; Ti monovacancy migration; Non-equilibrium ab initio molecular dynamics; Color diffusion algorithm; Statistics for stochastic events;

    Sammanfattning : Transition metal nitrides (TMNs) refractory ceramic materials are  widely employed as wear-resistant protective coatings in industrial machining as well as diffusion barriers inhibiting migration of metal impurities from the interconnects to the semiconducting region of electronic devices. TiN is the prototype of this class of materials and the most studied among TMNs. LÄS MER

  4. 3. Multi-energy well kinetic modeling of novel PAH formation pathways in flames

    Master-uppsats, KTH/Kraft- och värmeteknologi

    Författare :Nicola Giramondi; [2016]
    Nyckelord :Polycyclic Aromatic Hydrocarbons; soot; laminar flame; flame calculation; quantum chemical calculation; non-equilibrium kinetic modeling.;

    Sammanfattning : Polycyclic Aromatic Hydrocarbons (PAHs) are harmful by-products formed during combustion of hydrocarbons under locally fuel-rich conditions followed by incomplete combustion. PAHs act as precursors during the formation of soot. PAHs and soot are harmful for human health and legislation limits the emission of unburned hydrocarbons and soot. LÄS MER

  5. 4. A first-principles non-equilibrium molecular dynamicsstudy of oxygen diffusion in Sm-doped ceria

    Master-uppsats, Linköpings universitet/Teoretisk Fysik; Linköpings universitet/Tekniska fakulteten

    Författare :Johan Klarbring; [2015]
    Nyckelord :density functional theory; non-equilibrium molecular dynamics; color diffusion; Sm-doped ceria; CeO2; ionic conductivity; solid oxide fuel cells;

    Sammanfattning : Solid oxide fuel cells are considered as one of the main alternatives for future sources of clean energy. To further improve their performance, theoretical methods able to describe the diffusion process in candidate electrolyte materials at finite temperatures are needed. LÄS MER

  7. 5. Non-equilibrium dynamics ofa single spin in a tunnel junction

    Uppsats för yrkesexamina på avancerad nivå, Materialteori

    Författare :Henning Hammar; [2014]
    Nyckelord :molecular electronics; spintronics; solid state theory; spin system; quantum computers;

    Sammanfattning : Making spintronic devices is a hot topic for future technical development. In this work the non-equilibrium dynamics of a single spin in a tunnel junction is analyzed and numerically simulated. This is done in order to understand the dynamics of e.g. LÄS MER