Search for dissertations about: "theoretical modelling"

Showing result 16 - 20 of 445 swedish dissertations containing the words theoretical modelling.

  2. 16. Thermodynamic modelling of carbides in multicomponent systems : theoretical and experimental approach

    Author : Andreas Markström; Bo Sundman; José Garcia; KTH; []
    Keywords : ;

    Abstract : This thesis concerns thermodynamic modeling of carbides in multicomponent systems. Focus has been made on systems interesting for cemented carbide production but the results are also useful for many other application were the material consist of different carbides, for example tool steels/high speed steels. READ MORE

  4. 17. Exploring Biopolymer-Clay Nanocomposite Materials by Molecular Modelling

    Author : Yan Wang; Hans Ågren; Vincenzo Carravetta; KTH; []
    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; Teknisk materialvetenskap; Materials Science and Engineering;

    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

  5. 18. Theoretical modelling of thin film growth in the B-N system

    Author : Björn Mårlid; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Chemistry; Boron nitride; boron; theoretical modelling; DFT; surface processes; surfaces; thin films; growth ALD; Kemi; Chemistry; Kemi; Inorganic Chemistry; oorganisk kemi;

    Abstract : In vapour phase deposition, the knowledge and control of homogeneous and heterogeneous reactions in connection to precursor design may lead to the deposition of the desired material; structure or phase. This thesis is a document attempting to increase the knowledge of film growth in the B-N system. READ MORE

  6. 19. Interactions in aqueous salt solutions : Atomistic modelling versus experiment

    Author : Vidar Aspelin; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; statistisk mekanik; molekylär modellering; MD simuleringar; MC simuleringar; statistical mechanics; molecular simulation; MD simulations; MC simulations; Kirkwood-Buff theory; Hofmeister series;

    Abstract : The research in this thesis investigates how atoms and molecules constituting aqueous salt solutions interact using computational approaches, namely Monte Carlo simulations and molecular dynamics simulations. In the first paper, an atomistic model was developed for aqueous solutions of sodium thiocyanate and potassium thiocyanate (NaSCN and KSCN). READ MORE

  7. 20. Modelling Charge Transport for Organic Solar Cells within Marcus Theory

    Author : Riccardo Volpi; Mathieu Linares; David Huang; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : With the technological advancement of modern society, electronic devices are getting progressively more integrated in our everyday lives. Their continuouslygrowing presence is generating numerous concerns about costs, efficiency and the environmental impact of the electronic waste. READ MORE