Sökning: "structure chemistry"

Visar resultat 11 - 15 av 1548 avhandlingar innehållade orden structure chemistry.

  1. 11. Exploring new protic ionic liquids: From synthesis to fundamental properties

    Författare :Eduardo Maurina Morais; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; thermal analysis; acidity; transport properties; DFT; Protic ionic liquids;

    Sammanfattning : The ionic liquid community frequently leverages the selling point that more than a million new ionic liquids could conceivably be created. Nonetheless, the number of commercially available compounds is orders of magnitude lower. LÄS MER

  3. 12. 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

  4. 13. Lignin-Based Thermosets with Tunable Mechanical and Morphological Properties : A Study of Structure-Property Relationships

    Författare :Iuliana Ribca; Mats Johansson; Martin Lawoko; Stephan V. Roth; Mika Sipponen; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; Softwood; hardwood; technical lignin; solvent fractionation; allylation; thiol-ene thermosets; thioether linkage; wide-angle X-ray scattering; π-π stacking interactions; Barrträ; lövträ; tekniskt lignin; lösningsmedelsfraktionering; allylering; tiol-en-härdplaster; tioeterbindning; vidvinkelröntgenspridning; π-π staplingsinteraktioner; Fiber- och polymervetenskap; Fibre and Polymer Science;

    Sammanfattning : Nowadays, there is an urgent need to decrease our dependence on fossilresources and shift towards the use of renewable resources for advancingsustainable development. Utilizing renewable and bio-based raw materials,such as lignocellulosic biomass, for designing new materials is a promisingapproach to promote this objective. LÄS MER

  5. 14. Development and Application of a First Principle Molecular Model for Solvent Effects

    Författare :Anders Öhrn; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi; magnetisk resonans; Fysikalisk kemi; Physical chemistry; gränsskikt; Ytkemi; Surface and boundary layery chemistry; spektroskopi; egenskaper elektriska; magnetiska och optiska ; supraledare; Kondenserade materiens egenskaper:elektronstruktur; spectroscopy; relaxation; magnetic resonance; supraconductors; magnetic and optical properties; Kemi; Condensed matter:electronic structure; electrical; Solvent model; Solvochromatic shift; Chemistry; Solvent effects; Solvation; Intermolecular interactions; Quantum chemistry; Statistical mechanics;

    Sammanfattning : A considerable part of chemistry in nature and industry, takes place in an environment of other molecules. Reactions, transitions, interactions or other chemical processes are almost always modified by the environment. LÄS MER

  7. 15. Linear models for multiscale materials simulations : Towards a seamless linking of electronic and atomistic models for complex metal oxides

    Författare :Akshay Krishna Ammothum Kandy; Peter Broqvist; Jolla Kullgren; Eddie Wadbro; Ben Hourahine; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Force fields; Electronic structure calculations; CCS; DFTB; CCS Q; repulsive fitting; Kemi med inriktning mot materialkemi; Chemistry with specialization in Materials Chemistry;

    Sammanfattning : Multiscale modelling approaches, connecting data from electronic structure calculations all the way towards engineering continuum models, have become an important ingredient in modern materials science. Materials modelling in a broader sense is already amply used to address complex chemical problems in academic science, but also in many industrial sectors. LÄS MER