Search for dissertations about: "coarse grained simulation"

Showing result 1 - 5 of 24 swedish dissertations containing the words coarse grained simulation.

2. 1. Electrostatic Interactions in Coarse-Grained Simulations : Implementations and Applications

   Author : Yong-Lei Wang; Aatto Laaksonen; Christian Holm; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; dissipative particle dynamics; electrostatic interaction; ionic liquid; coarse-grained model; fysikalisk kemi; Physical Chemistry;

   Abstract : Electrostatic interactions between charged species play a prominent role in determining structures and states of physical system, leading to important technological and biological applications. In coarse-grained simulations, accurate description of electrostatic interactions is crucial in addressing physical phenomena at larger spatial and longer temporal scales. READ MORE

4. 2. Coarse-Grained Models of Ionic Solutions

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

   Abstract : 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. READ MORE

5. 3. Deriving coarse grained descriptions of particle based simulations

   Author : Johan Nyström; Chalmers tekniska högskola; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Coarse graining; Mori-Zwanzig projection; Dissipative particle dynamics;

   Abstract : In the field of molecular simulations, the long standing aim has been to study mechanisms that cannot easily be observed in experiments or understood in terms of more abstract models. Fully detailed molecular dynamics simulations can be extremely successful in many areas, but when applied to mesoscopic systems with a large number of molecules, the time and length scales on which important phenomena take place are often far beyond what is feasible to simulate with modern computers. READ MORE

6. 4. Fighting microbial infections with force fields: Evaluating conformational ensembles of intrinsically disordered proteins

   Author : Stephanie Jephthah; Beräkningskemi; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; force field; Monte Carlo; coarse-grained modeling; simulation; intrinsically disordered protein; histatin 5; small-angle x-ray scattering; circular dichroism; atomistic MD simulations; all-atom protein models;

   Abstract : The main goal of this compilation thesis has been to investigate the conformational ensemble of the intrinsically disordered protein (IDP) histatin 5 by using a mixture of experimental and computational techniques including, but not limited to, small-angle X-ray scattering (SAXS), circular dichroism (CD) spectroscopy, atomistic molecular dynamics (MD) simulations, and coarse-grained Monte Carlo (MC) simulations. Histatin 5 is a peptide of particular interest for two reasons. READ MORE

7. 5. 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