Sökning: "Solvent models"

Visar resultat 1 - 5 av 55 avhandlingar innehållade orden Solvent models.

  1. 1. Theoretical Actinide Chemistry – Methods and Models

    Författare :Pernilla Wåhlin; Ulf Wahlgren; Luis Seijo; Stockholms universitet; []
    Nyckelord :Actinide; Quantum chemistry; Wave function; Density functional theory; Solvent models; Water exchange; Molecular configurations; Multi-reference density functional method; Theoretical Physics; teoretisk fysik;

    Sammanfattning : The chemistry of actinides in aqueous solution is important, and it is essential to build adequate conceptual models and develop methods applicable for actinide systems. The complex electronic structure makes benchmarking necessary. LÄS MER

  2. 2. Coarse-Grained Models of Ionic Solutions

    Författare :Ryan Szparaga; Teoretisk kemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Monte Carlo; Classical Density Functional Theory; Coarse-Grained Models; Ionic Liquids; Prewetting; Capillary Condensation; Electric Double Layer; Differential Capacitance.;

    Sammanfattning : Room-temperature ionic liquids (RTILs) are compounds composed entirely of ions, which are liquid at temperatures below 100 degrees Celsius. Their high ionic strength and strong coupling make them useful for a number of applications, e.g. as electrolytes in supercapacitors. LÄS MER

  3. 3. Theoretical Studies Using Simple Ionic Liquid Models

    Författare :Hongduo Lu; Teoretisk kemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Room Temperature Ionic Liquids; Coarse-Grained Models; Differential Capacitance; Monte Carlo; Classical Density Functional Theory; Room Temprerature Ionic Luqids; coarse-grained model; differential capacitance; Monte Carlo simulation; Classical Density Functional Theory;

    Sammanfattning : Room Temperature Ionic Liquids (RTILs) are organic salts that melt below 100 degrees Celsius. The advantages of RTILs, such as high ionic concentrations and low melting points, promote several potential applications. For instance, RTILs could be utilized in manufacturing energy storage devices, and as efficient solvents. LÄS MER

  4. 4. Double Layer Forces: the Role of Molecular Solvents

    Författare :Luis Pegado; Fysikalisk kemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Dielectric continuum model; molecular solvent; Stockmayer fluid; electrical double layer; ion-ion correlations; Monte Carlo simulations; thermodynamic modeling; pressure curves; interaction free energy; packing effects;

    Sammanfattning : The dielectric continuum model has rightfully been and continues to be a major workhorse for theory and modelling in Surface and Colloid Chemistry. Due to the implicit description of water, entering only as a scaling constant for charge-charge interactions, one would not expect it to work for short distances. LÄS MER

  5. 5. A multivariate approach to characterization of drug-like molecules, proteins and the interactions between them

    Författare :Anton Lindström; Anna Linusson; Fredrik Almqvist; Anders Karlén; Umeå universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; binding affinity; prediction; CAMD; principal component analysis PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; docking; geometry optimization; protein secondary structure characterization; implicit solvent; generalized-Born; Poisson-Boltzmann; molecular mechanics MM ; drug discovery; bindningsaffinitet; prediktion; dockning; geometrioptimering; sekundärstruktur; matematisk vattenmodel; generalized-Born; Poisson-Boltzmann; molekylmekanik MM ; läkemedelsdesign; principal komponent analys PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; Other chemistry; Övrig kemi;

    Sammanfattning : En sjukdom kan många gånger härledas till en kaskadereaktion mellan proteiner, co-faktorer och substrat. Denna kaskadreaktion blir många gånger målet för att behandla sjukdomen med läkemedel. För att designa nya läkemedelsmoleyler används vanligen datorbaserade verktyg. LÄS MER