Search for dissertations about: "implicit solvent"

Showing result 6 - 10 of 15 swedish dissertations containing the words implicit solvent.

  2. 6. High order trapezoidal rule-based quadratures for boundary integral methods on non-parametrized surfaces

    Author : Federico Izzo; Olof Runborg; Robert Krasny; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Matematik; Mathematics;

    Abstract : This thesis is concerned with computational methods for solving boundary integral equations (BIE) on surfaces defined without explicit parametrization, called Implicit Boundary Integral Methods (IBIM). Using implicit methods for describing surfaces, such as the level-set method, can be advantageous for complex geometries and problems where the surface evolves over time. READ MORE

  4. 7. Theoretical Studies Using Simple Ionic Liquid Models

    Author : Hongduo Lu; Beräkningskemi; []
    Keywords : 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;

    Abstract : 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. READ MORE

  5. 8. Assembling a toolkit for computational dissection of dense protein systems

    Author : Daniel Nilsson; Beräkningsbiologi och biologisk fysik - Genomgår omorganisation; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; macromolecular crowding; liquid-liquid phase separation; Monte Carlo simulation; time-lagged independent component analysis; finite-size scaling; polymer field theory; protein force field; Fysicumarkivet A:2021:Nilsson;

    Abstract : The cellular interior is a dense environment. Understanding how such an environment impacts the properties of proteins and other macromolecules, as well as how weak, non-specific interactions drive processes such as protein droplet formation through liquid-liquid phase separation, is a major challenge in biological physics. READ MORE

  6. 9. Theoretical Studies on CO2 Reduction Electrocatalysts

    Author : Xiaoyu Chen; Mårten S. G. Ahlquist; Sandra Luber; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Computational Chemistry; CO2 reduction; electrocatalysis; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Abstract : The atmospheric CO2 concentration has increased by more than 20% since 1980s and has now reached the highest level than at any point in the past 800 000 years. Electrochemical CO2 reductions are receiving particular in- terest as the apparatus are relatively easy to maintain and cheap to operate. READ MORE

  7. 10. Protein aggregation: Computational modeling and Monte Carlo algorithm development

    Author : Sigurdur Jonsson; Beräkningsbiologi och biologisk fysik - Genomgår omorganisation; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Monte Carlo simulations; protein aggregation; disordered proteins; Fysicumarkivet A:2014:Jonsson;

    Abstract : Although organisms have evolved sophisticated cellular mechanisms for regulating their various protein networks, proteins sometimes start to clump together in an uncontrolled way. The aggregation of proteins has been associated with a range of serious diseases. READ MORE