Search for dissertations about: "Force fields"

Showing result 1 - 5 of 163 swedish dissertations containing the words Force fields.

2. 1. Microwave Breakdown in Inhomogeneous Fields

   Author : Joel Rasch; Chalmers tekniska högskola; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; corona; inhomogeneous fields; Microwave breakdown; multipactor;

   Abstract : Microwave breakdown continues to be a risk in many applications involving the transmission and reception of microwave frequency signals. Satellite communication is especially interesting from the research point of view because of the extreme costs, and limited testing possibilities. READ MORE

4. 2. 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

5. 3. Electric Fields for Surface Design and Chemical Analysis

   Author : Christian Ulrich; Fredrik Björefors; Ingemar Lundström; Tautgirdas Ruzgas; Linköpings universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Electric fields; Surface design; Chemical analysis; Bipolar electrodes; Impedance spectroscopy; Electrochemistry; Elektrokemi; Chemical physics; Kemisk fysik; Physical chemistry; Fysikalisk kemi; Surface and colloid chemistry; Yt- och kolloidkemi;

   Abstract : This thesis deals with the use of electric fields for evaluation and control of chemical systems. An electric field can result in the flow of charge across an interface between a metal and a solution, by means of chemical reactions. This interplay between electricity and chemistry, i.e. READ MORE

6. 4. Microwave Gas and Multipactor Breakdown in Inhomogeneous Fields

   Author : Joel Rasch; Chalmers tekniska högskola; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; corona; inhomogeneous fields; multipactor; Microwave breakdown;

   Abstract : Microwave gas and multipactor breakdown remains to be one of the limiting factors for the maximum power in microwave devices. Above a certain electric field strength, the so-called breakdown threshold, free electrons can multiply by making ionizing impacts with neutral gas molecules, or causing secondary emission upon impact with system surfaces. READ MORE

7. 5. Accurate Force Fields for Spectroscopic Studies of Protein–Ligand Interactions and Self-Assembly Structures

   Author : Yogesh Todarwal; Patrick Norman; Daniel Escudero; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Molecular Dynamics Simulations; Force Field Parametrization; Density Functional Theory; Host-Guest Chemistry; Self-Assembly Systems; Neurodegenerative Diseases; Supramolecular Chemistry; Fluorescent Ligands; Oligothiophenes; Cyclonaphthodithiophene Diimides; Sulfonimidamide Organogelators; Helicenes.; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

   Abstract : The computational prediction of complex molecular behaviors is an essen- tial component of modern chemistry, as it provides a faster and more cost- effective way to explore molecular interactions that may be difficult or even impossible to study experimentally. Molecular dynamics (MD) simulations of- ten serve as a valuable tool for such predictions; however, their accuracy is inherently dependent on the force field (FF) parameters employed. READ MORE