Sökning: "molecular dynamics"

Visar resultat 16 - 20 av 127 uppsatser innehållade orden molecular dynamics.

  1. 16. Study of hole mobility in amorphous polyethylene via kinetic Monte Carlo methods

    Master-uppsats, KTH/Matematik (Avd.)

    Författare :Hannes Aspåker; [2022]
    Nyckelord :;

    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. 17. Modelling Magnetism of hcp Iron under Earth’s Inner Core Conditions : Based on first-principle DFT calculations and Machine Learning

    Master-uppsats, Linköpings universitet/Teoretisk Fysik

    Författare :Linda Le; [2022]
    Nyckelord :Machine learning; Earth’s Inner Core; hcp Iron; Electronic structure magnetism; Density functional Theory; Local magnetic moments; Ab initio molecular dynamics; ASD-AIMD-MLLSF simulation;

    Sammanfattning : The structure of Earth’s core remains largely a mystery. The solid inner core is believed to exist in extreme pressure and temperature conditions comparable to 300 GPa and 6000 K and consists mainly of iron, Fe. LÄS MER

  4. 18. Barrel opening in the two-partner-secretion transporter FhaC studied via gas-phase molecular dynamics simulations

    Master-uppsats, Uppsala universitet/Biokemi

    Författare :Chongyao Wei; [2022]
    Nyckelord :;

    Sammanfattning : .... LÄS MER

  5. 19. First principles DFT study of polyethylene insulation containing chemical impurities - implementing counterpoise correction

    Master-uppsats, KTH/Tillämpad fysik

    Författare :Max Pierre; [2022]
    Nyckelord :Applied physics; HVDC cable; Polymer physics; Polyethylene; Density functional theory; Molecular dynamics; CP2K; GROMAC; Electron traps; Band gaps; Density of states; Tillämpad fysik; HVDC kabel; Polymerfysik; Polyeten; Täthetsfunktionalteori; Molekulärdynamik; CP2K; GROMACS; Elektronfällor; Bandgap; Tillståndstäthet;

    Sammanfattning : Density functional theory (DFT) calculations of polyethylene (PE) HVDC cable insulation have been performed for systems containing four different chemical impurities: acetophenone, cumene, $\alpha$-methyl styrene and $\alpha$-cumyl alcohol. Systems were generated by molecular dynamics (MD) equilibration at four different temperatures relevant for cable insulation applications: 277 K, 293 K, 343 K and 363 K. LÄS MER

  7. 20. The effect of water on the orientation of a protein in an electric field

    Master-uppsats, Uppsala universitet/Institutionen för fysik och astronomi

    Författare :Gideon Elfrink; [2022]
    Nyckelord :Structure determination; Gromacs; tutorial; Molecular Dynamics; protein; ubiquitin;

    Sammanfattning : Structure determination of proteins is vital for the understanding of their function. It often relies on techniques that use intense X-ray pulses to create diffraction patterns of protein crystals, which then contain information on the three-dimensional structure of the crystallised protein. LÄS MER