Sökning: "inorganic clathrates"
Visar resultat 1 - 5 av 7 avhandlingar innehållade orden 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. Investigating Hydrogenous Behavior of Zintl Phases : Interstitial Hydrides, Polyanionic Hydrides, Complex Hydrides, Oxidative Decomposition
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. Thermal transport in van der Waals Solids and Inorganic Clathrates from first-principles 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
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
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