Sökning: "inorganic clathrates"

Visar resultat 6 - 10 av 10 avhandlingar innehållade orden inorganic clathrates.

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

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

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

   Författare :Daniel Lindroth; Chalmers tekniska högskola; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; 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. 8. 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 :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; 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

5. 9. Atomic scale modeling of ordering phenomena

   Författare :Mattias Ångqvist; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; tungsten carbide; alloys; ordering phenomena; zeolites; inorganic clathrates; Cluster expansion; Monte Carlo;

   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 a computationally efficient exploration of the relevant configuration space. LÄS MER

7. 10. Inverted Zintl phases and ions - A search for new electronic properties

   Författare :Martin Lindsjö; KTH; []
   Nyckelord :Zintl phases; Zintl ions; inorganic clathrates; bismuth polycations; ab initio calculations; band structure;

   Sammanfattning : .... LÄS MER