Search for dissertations about: "Teoretisk kemi och biologi"

Showing result 1 - 5 of 114 swedish dissertations containing the words Teoretisk kemi och biologi.

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

    University dissertation from Linköping : Linköping University Electronic Press

    Author : Yuan Liu; Linköpings universitet.; Linköpings universitet.; [2016]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; 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

  2. 2. Exploring Biopolymer-Clay Nanocomposite Materials by Molecular Modelling

    University dissertation from Stockholm : KTH Royal Institute of Technology

    Author : Yan Wang; KTH.; [2015]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; bio-nanocomposite; interfacial mechanism; binding affinity; dimensional stability; counterions; hydration; stress-strain behavior; xyloglucan; chitosan; chitin; molecular dynamics; montmorillonite.; 生物复合材料,界面机理,分子间亲和力,材料尺寸稳定性,抗衡离子,水合作用,应力应变表现, 木葡聚糖,壳聚糖,甲壳素,分子动力学模拟,蒙脱土; bio-nanokompositer; gränsytor; affinitet; dimensionsstabilitet; jonhydrering; spännings-töjningsbeteende; xyloglukan; kitosan; kitin; molekyldynamisk; montmorillonit.; Kemi; Chemistry; Fiber- och polymervetenskap; Fibre and Polymer Science; Materials Science and Engineering; Teknisk materialvetenskap;

    Abstract : In this thesis, bio-nanocomposites made from two alternative biopolymers and montmorillonite (Mnt) clay have been investigated by molecular modelling. These biopolymers are xyloglucan (XG) and chitosan (CHS), both of which are abundant, renewable, and cost-effective. READ MORE

  3. 3. Quantum chemical studies of deposition and catalytic surface reactions

    University dissertation from Linköping : Linköping University Electronic Press

    Author : Emil Kalered; Linköpings universitet.; Linköpings universitet.; [2018]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : Quantum chemical calculations have been used to model chemical reactions in epitaxial growth of silicon carbide by chemical vapor deposition (CVD) processes and to study heterogeneous catalytic reactions for methanol synthesis. CVD is a common method to produce high-quality materials and e.g. READ MORE

  4. 4. Quantum Nuclear Dynamics in Resonant X-ray Scattering of Gas-Phase and Liquid Systems

    University dissertation from Stockholm : KTH Royal Institute of Technology

    Author : Vinicius Vaz da Cruz; KTH.; [2018]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; resonant inelastic X-ray scattering; X-ray absorption; water; methanol; CO; rotational doppler effect; recoil; wave packet; non-Franck-Condon effect; ultra-fast molecular dissociation; potential energy surface; hydrogen bond; liquid; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Abstract : This thesis focuses on the role of the nuclear degrees of freedom in X-ray induced molecular processes. An important part of it is devoted to establishing theoretical principles to model and interpret high-resolution resonant X-ray scattering experiments in gases and liquids. READ MORE

  5. 5. Theoretical Study on Chemical Structures and Stability of Molecules in Metallic Junctions

    University dissertation from Stockholm, Sweden : KTH Royal Institute of Technology

    Author : Wei Hu; KTH.; [2016]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; SERS; IETS; Interface; Chemical Stability; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Abstract : In this thesis, we focus on the structural identification of the interface using surface enhanced Raman spectroscopy (SERS) and inelastic electron tunnelling scattering (IETS). Two different molecular junctions, namely gold/ trans-1,2-bis (4-pyridyl) ethylene/gold junction and gold/4,4'-bipyridine/gold junctions in various conditions were studied and the corresponding configurations were determined. READ MORE