Search for dissertations about: "Fysikalisk kemi"

Showing result 1 - 5 of 798 swedish dissertations containing the words Fysikalisk kemi.

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

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

    Abstract : 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. READ MORE

  4. 2. Computational Studies of Chemical Interactions: Molecules, Surfaces and Copper Corrosion

    Author : Joakim Halldin Stenlid; Tore Brinck; Thomas Bligaard; KTH; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; computational chemistry; density functional theory; chemical interactions; reactivity descriptors; copper corrosion; surface and materials science; nucleophilic substitution reactions; heterogeneous catalysis; transition metal oxides; nanotechnology; beräkningskemi; täthetsfunktionalteori; kemiska interaktioner; reaktivitetsdeskriptorer; kopparkorrosion; yt- och materialvetenskap; nukleofila substitutionsreaktioner; heterogen katalys; överångsmetalloxider; nanoteknologi; Kemi; Chemistry;

    Abstract : The chemical bond – a corner stone in science and a prerequisite for life – is the focus of this thesis. Fundamental and applied aspects of chemical bonding are covered including the development of new computational methods for the characterization and rationalization of chemical interactions. READ MORE

  5. 3. Electrochemical Studies of Redox Properties and Diffusion in Self-Assembled Systems

    Author : Johan Kostela; Mats Almgren; Maja Elmgren; Martin Malmsten; Renata Bilewicz; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Physical chemistry; electrochemistry; self-assembly; bicontinuos cubic phase; redox potential; diffusion; Fysikalisk kemi; Physical chemistry; Fysikalisk kemi;

    Abstract : In this thesis electron transfer reactions and diffusion of redox molecules in three different types of self-aggregated structures are investigated. Electrochemistry was used to investigate the redox potential and diffusion coefficients for redox active molecules with different polarity. The first aggregate system studied was the micellar phase. READ MORE

  6. 4. Experimental and quantum-chemical studies of the surface interactions between organic molecules and nanocrystals of (a) RE2O3 (RE = Y or Gd); and (b) TiOb2

    Author : Henrik Pedersen; Per-Olov Käll; Lars-Johan Norrby; Linköpings universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Inorganic chemistry; Oorganisk kemi; Physical chemistry; Fysikalisk kemi;

    Abstract : The increasing interest for using nanocrystals in bio-medical and optical applications has highlighted the need of molecular functionalisation of nanocrystals. Knowledge of how to attach molecules to the nanocrystal surface is a key factor. READ MORE

  7. 5. Green Propellants

    Author : Martin Rahm; Tore Brinck; Eva Malmström Johnsson; Thomas Klapötke; KTH; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; reaction kinetics; ammonium dinitramide; high energy density materials; rocket propellants; chemical spectroscopy; polymer synthesis; Quantum chemistry; Kvantkemi; Physical chemistry; Fysikalisk kemi;

    Abstract : To enable future environmentally friendly access to space by means of solid rocket propulsion a viable replacement to the hazardous ammonium perchlorate oxidizer is needed. Ammonium dinitramide (ADN) is one of few such compounds currently known. READ MORE