Sökning: "inorganic clathrates"

Visar resultat 1 - 5 av 7 avhandlingar innehållade orden inorganic clathrates.

  1. 1. Atomic scale modeling of ordering phenomena in inorganic clathrates

    Författare :Mattias Ångqvist; Chalmers University of Technology; []
    Nyckelord :ordering phenomena; Cluster expansion; Monte Carlo; Inorganic clathrates;

    Sammanfattning : Ordering phenomena in materials often have a crucial impact on materials properties. They are governed by the competition between entropy and energy. Accordingly simulating these aspects requires the construction of models that enable an computationally efficient exploration of the relevant configuration space. LÄS MER

  2. 2. Investigating Hydrogenous Behavior of Zintl Phases : Interstitial Hydrides, Polyanionic Hydrides, Complex Hydrides, Oxidative Decomposition

    Författare :Verina Kranak; Ulrich Häussermann; Gordon Miller; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Zintl phases; Hydrogenous Zintl phases; Polyanionic Zintl phases; Interstitial Zintl phases; oorganisk kemi; Inorganic Chemistry;

    Sammanfattning : This thesis is an investigation into the hydrogenous behavior of Zintl phases. Zintl phases are comprised of an active metal (i.e alkali, alkaline earth, and rare earth) and a p-block element. The discussion gives an overview of the influence hydrogen affects the electronic and geometric structure of Zintl phases and subsequent properties. LÄS MER

  3. 3. Thermal transport in van der Waals Solids and Inorganic Clathrates from first-principles calculations

    Författare :Daniel Lindroth; Chalmers University of Technology; []
    Nyckelord :NATURVETENSKAP; TEKNIK OCH TEKNOLOGIER; TEKNIK OCH TEKNOLOGIER; NATURAL SCIENCES; ENGINEERING AND TECHNOLOGY; ENGINEERING AND TECHNOLOGY; phonons; Boltzmann transport theory; layered compounds; thermal conductivity; van der Waals solids; clathrates; electronic structure calculations;

    Sammanfattning : Energy management is arguably one of the defining challenges for our modern societies. An ever-increasing demand for energy has to be balanced with the requirement for a sustainable energy economy that minimizes the human impact on the environment. LÄS MER

  4. 4. Synthesis and Characterization of New Inorganic Thermoelectric Materials

    Författare :Daniel Cederkrantz; Chalmers University of Technology; []
    Nyckelord :NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES; thermal conductivity.; Ba8Ga16Ge30; Seebeck coefficient; nanoinclusions; Thermoelectricity; waste heat recovery; clathrates; thermal stability; electrical resistance; Mg2Si; substitution; semiconductors;

    Sammanfattning : With thermoelectric materials it is possible to convert a difference in temperature into electrical energy. This can be utilized for a more efficient use of available energy, eg. by converting waste heat from a combustion process. LÄS MER

  5. 5. Theoretical Studies of Natural Gas Hydrates and H-bonded Clusters and Crystals

    Författare :Yuan Liu; Lars Ojamäe; Per-Olov Käll; Ben Slater; Linköpings universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES;

    Sammanfattning : In this thesis H-bonded systems (natural gas hydrates, water clusters, and crystal ice) are studied by density functional theory (DFT) computations.Natural gas hydrates (NGHs) play an important role in energy and environmental fields: NGHs are considered as a promising backup energy resource in the near-future due to their tremendous carbon content; improper exploration of NGHs could induce geological disasters and aggravate the greenhouse effect. LÄS MER