Essays about: "molekyldynamik"

Showing result 1 - 5 of 10 essays containing the word molekyldynamik.

  1. 1. Simulations of anisotropic vibrations in ice induced by a laser

    University essay from Uppsala universitet/Institutionen för fysik och astronomi

    Author : Victor Freedman; [2022]
    Keywords : ice; anisotropy; laser; freedman; molecular dynamics; simulations;

    Abstract : 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. READ MORE

  3. 2. Study of hole mobility in amorphous polyethylene via kinetic Monte Carlo methods

    University essay from KTH/Matematik (Avd.)

    Author : Hannes Aspåker; [2022]
    Keywords : ;

    Abstract : 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. READ MORE

  4. 3. Extraction of gating mechanisms from Markov state models of a pentameric ligand-gated ion channel

    University essay from KTH/Proteinvetenskap

    Author : Dimitrios Karalis; [2021]
    Keywords : GLIC; Markov state models MSMs ; KL divergence; Machine Learning ML ; pentameric ligand-gated ion channel pLGIC ; channel gating;

    Abstract : 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. READ MORE

  5. 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

    University essay from KTH/Fysik

    Author : Viktor Österberg; [2021]
    Keywords : Machine learning; Density functional theory; Two–phase simulations; Molecular dynamics; Behler-Parinello Neural network potential; GAP; SNAP; Maskininlärning; Täthetsfunktionalteori; Två–fas simulationer; Molekyldynamik; Behler-Parinello neuronnätspotential; GAP; SNAP;

    Abstract : 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. READ MORE

  6. 5. Towards a better understanding of protein structures : assessing the sulfur bridge in Cystine through photofragmentation

    University essay from Uppsala universitet/Materialteori

    Author : Emma Danielsson; [2020]
    Keywords : biophysics; python; simulation;

    Abstract : 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. READ MORE