Sökning: "Metropolis Monte Carlo simulations"

Visar resultat 1 - 5 av 11 avhandlingar innehållade orden Metropolis Monte Carlo simulations.

1. 1. Modeling and simulation of intrinsically disordered proteins

   Författare :Joao Henriques; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Intrinsically disordered proteins; Coarse-grained models; Atomistic models; Metropolis Monte Carlo simulations; Molecular dynamics simulations; Sampling; Conformational analysis; Charge regulation; Surface adsorption;

   Sammanfattning : This work is primarily about the development, validation and application of computer simulation models for intrinsically disordered proteins, both in solution and in the presence of uniformly charged, ideal surfaces. The models in question are either coarse-grained or atomistic in nature, and their applications are dependent on the specific purpose of each study. LÄS MER

3. 2. Studies of magnetic multi-core nanoparticles for biomedical applications

   Författare :Vincent Schaller; Chalmers tekniska högskola; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; Metropolis algorithm; magnetic bioseparation; Monte Carlo method; Brownian dynamics; magnetic immunoassays; Magnetic multi-core nanoparticles; digital microfluidics; electrowetting-on-dielectric EWOD ;

   Sammanfattning : In recent years, there has been growing interest in using magnetic multi-core nanoparticles in biomedical applications, and particularly in bioseparation and biosensing. In this thesis, two computer simulation techniques have been implemented to study the magnetic response of these particles, and a microfluidic platform has been fabricated to manipulate bio-functionalized magnetic particles in suspension for immunoassays. LÄS MER

4. 3. Theoretical Studies of Surface Forces and Phase Equilibria

   Författare :Jan Forsman; Kemiska institutionen; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; density functional theory; simulations; phase equilibria; hydrophobic interactions; hydration; Fysikalisk kemi; Physical chemistry;

   Sammanfattning : The interaction between large hydrophobic and hydrophilic surfaces in aqueous solution is investigated, using Metropolis Monte Carlo simulations and density functional theory. Special attention is devoted to the solvation force and its dependence on the nature of the solvent-solvent and solvent-surface interactions. LÄS MER

5. 4. Swelling and Microstructure of Nanoplatelet Systems

   Författare :Axel Thuresson; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Nanoplatelets; Model clay system; Coarse grained models; Statistical mechanics; MC simulations; MD simulations; SAXS; Cryo-TEM; Laponite; Montmorillonite; Swelling; Tactoid;

   Sammanfattning : Many clay minerals consist of charged nanoplatelets that swell in an aqueous solution. The swelling and the microstructure depend on the type of clay mineral but are also dependent on, for example, the ionic composition and the temperature of the solution. LÄS MER

7. 5. Structure and Phase Behavior of Protein Solutions

   Författare :Björn Persson; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Statistical Mechanics; Simulations; Protein Interactions; Phase Separation; Aggregation; Mutual Amplification;

   Sammanfattning : The complexity of proteins is reflected in the structure of their fluids. This is seen from strongly inhomogeneous distributions about the single protein. Using molecular simulations of protein models, based on experimental structures, the present work probes the directional forces between proteins. LÄS MER