Sökning: "molekyldynamik"
Visar resultat 1 - 5 av 12 uppsatser innehållade ordet molekyldynamik.
1. Simulations of anisotropic vibrations in ice induced by a laser
Kandidat-uppsats, Uppsala universitet/Institutionen för fysik och astronomiSammanfattning : Systems of atoms have their kinetic energy distributed between three parts: translation, rotation and vibration. These are usually kept about the same following a Maxwell distribution, but under certain circumstances, this equilibrium might break. This would lead to, for example, ice melting anisotropically. LÄS MER
2. Study of hole mobility in amorphous polyethylene via kinetic Monte Carlo methods
Master-uppsats, KTH/Matematik (Avd.)Sammanfattning : This thesis presents a study of hole mobility in amorphous polyethylene using kinetic Monte Carlo (KMC) methods together with a novel chain segmentation model developed by Unge and Nilsson, which determines hole localization sites based on torsion angles along the polymer chain. An extension to the KMC algorithm was developed which improves performance by modelinground-trips between strongly interconnected localization sites. LÄS MER
3. Extraction of gating mechanisms from Markov state models of a pentameric ligand-gated ion channel
Master-uppsats, KTH/ProteinvetenskapSammanfattning : GLIC är en pH-känslig pentamerisk ligandstyrd jonkanal (pLGIC) som finns i cellmembranet hos prokaryoten Gloeobacter violaceus. GLIC är en bakteriell homolog till flera receptorer som är viktiga i nervsystemet hos de flesta eukaryotiska organismer. LÄS MER
4. Using Machine Learning to Develop a Quantum-Accurate Inter-Atomic Potential for Large Scale Molecular Dynamics Simulations of Iron under Earth’s Core Conditions
Master-uppsats, KTH/FysikSammanfattning : Measurements of iron at extreme pressures do not agree on the melting temperature for conditions comparable with those believed to hold at Earth's core. To attempt to determine the stability of relevant lattices, simulations involving a huge amount of particles are needed. LÄS MER
5. Towards a better understanding of protein structures : assessing the sulfur bridge in Cystine through photofragmentation
Kandidat-uppsats, Uppsala universitet/MaterialteoriSammanfattning : This work aims to investigate the fragmentation of an ionized Cystine molecule, as simulated in the framework of molecular dynamics and quantum mechanics. Cystine is viewed as a model system for larger sets of peptides -- ultimately contributing to the understanding of protein photofragmentation, which is crucial for determining the structure of a protein using new methods. LÄS MER