Sökning: "Solvent models"

Visar resultat 16 - 20 av 62 avhandlingar innehållade orden Solvent models.

  1. 16. Modelling anisotropic interactions in colloidal systems

    Författare :Alexei Abrikossov; Fysikalisk kemi; []
    Nyckelord :SIMULATION; Modelling; electrostatic interactions; Colloids; Statistical mechanics; SIMULATION; Modelling; electrostatic interactions; colloid; Statistical mechanics;

    Sammanfattning : There has been an increased interest to design “smart materials” which can self-assemble into complex structures in accordance to external factors such as for example electromagnetic fields. By designing particles with directional interactions one is able to control how particles will interact with each other. LÄS MER

  3. 17. Cation Solvation in Water and Acetonitrile from Theoretical Calculations

    Författare :Daniel Spångberg; Kersti Hermansson; Philippe Bopp; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Inorganic chemistry; molecular dynamics; ab initio; lithium; sodium; magnesium; aluminum; metal ion; water; acetonitrile; solution; solvation; Oorganisk kemi; Inorganic chemistry; Oorganisk kemi;

    Sammanfattning : Metal ions solvated in aqueous, non-aqueous, and mixtures of solvents occur in many chemical contexts, for example in electrochemical applications and solvent separation. Solvated ions appear in high concentration in the living organisms, where their presence or absence can fundamentally alter the functions of life. LÄS MER

  4. 18. Simulations of Semi-Crystalline Polymers and Polymer Composites in order to predict Electrical, Thermal, Mechanical and Diffusion Properties

    Författare :Fritjof Nilsson; Mikael Hedenqvist; Gerhard Goldbeck; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : Several novel computer simulation models were developed for predicting electrical, mechanical, thermal and diffusion properties of materials with complex microstructures, such as composites, semi-crystalline polymers and foams. A Monte Carlo model for simulating solvent diffusion through spherulitic semicrystalline polyethylene was developed. LÄS MER

  5. 19. Fundamental research on supercritical fluid extraction kinetics : From on-line measurements to inverse modeling

    Författare :Victor Abrahamsson; Centrum för analys och syntes; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; supercritical fluid extraction; supercritical fluid chromatography; linseed; microalgae; extraction kinetics; inverse modeling; curve resolution;

    Sammanfattning : Supercritical fluid extraction is an extraction technique suitable for lipophilic compounds from solid samples. Most commonly supercritical carbon dioxide is the main component in the extraction phase, rendering the technique relatively environmentally benign. LÄS MER

  7. 20. Environmental, health, and safety assessment of chemical alternatives during early process design: The role of predictive modeling and streamlined techniques

    Författare :Gulnara Shavalieva; Chalmers tekniska högskola; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; LCA; EHS; CAMD; acute aquatic toxicity; phase-change solvents; Predictive modeling; carbon capture; knowledge extraction;

    Sammanfattning : Industrial chemicals are important for many aspects of modern life, though they can be harmful to the environment and human health. Environmental or safety concerns identified during the early design and selection of chemicals could motivate choices as to safer alternatives and process setups. LÄS MER