Essays about: "atomistic simulations"

Showing result 1 - 5 of 9 essays containing the words atomistic simulations.

  1. 1. Establishing simulations of shockwaves in InSb using molecular dynamics

    University essay from Lunds universitet/Atomfysik; Lunds universitet/Fysiska institutionen

    Author : Erik Löfquist; [2021]
    Keywords : Physics and Astronomy;

    Abstract : Laser induced shockwaves have previously been shown to prompt structural changes in germanium. Similar experiments have now been performed in InSb, with powder diffraction patterns displaying a peak at 2.3Å indicating the formation of an unknown structure. READ MORE

  2. 2. An investigation of the interactions between clay nanoplatelets in the presence of monovalent and divalent salts, as well as cationic peptides utilising atomistic molecular dynamics

    University essay from Lunds universitet/Kemiska institutionen

    Author : Mona Koder Hamid; [2020]
    Keywords : clay; molecular dynamics simulations; physical chemistry; fysikalisk kemi; theoretical chemistry; teoretisk kemi; Chemistry;

    Abstract : Clays are negatively charged nanoplatelets with a layered silicate structure. It has been observed from small angle X-ray scattering measurements, and coarse-grained molecular dynamics simulations (CG-MD) that clay nanoplatelets are able to form stacks, known as tactoids, in the presence of divalent or multivalent counterions [8, 5]. READ MORE

  3. 3. Accelerating longitudinal spinfluctuation theory for iron at high temperature using a machine learning method

    University essay from Linköpings universitet/Teoretisk Fysik

    Author : Marian Arale Brännvall; [2020]
    Keywords : Machine learning; longitudinal spin fluctuations; kernel ridge regression;

    Abstract : In the development of materials, the understanding of their properties is crucial. For magnetic materials, magnetism is an apparent property that needs to be accounted for. There are multiple factors explaining the phenomenon of magnetism, one being the effect of vibrations of the atoms on longitudinal spin fluctuations. READ MORE

  4. 4. Mechanical properties of SiC nanowires with polytypes

    University essay from Lunds universitet/Fasta tillståndets fysik; Lunds universitet/Fysiska institutionen

    Author : Anders Vesti; [2019]
    Keywords : atomistic modeling; nanowires; molecular dynamics; simulation; SiC; silicon carbide; fracture behavior; nanomechanics; Physics and Astronomy;

    Abstract : In this report, we model the mechanical properties and fracture behavior of SiC nanowires with different polytypes using Molecular Dynamics (MD) simulations. The mechanical properties investigated are the Young’s modulus, the maximum tensile stress and the fracture strain. The three polytype tested are SiC (3C), (2H) and (4H). READ MORE

  5. 5. Atomistic Modeling of Amorphous Energetic Materials

    University essay from Uppsala universitet/Molekyl- och kondenserade materiens fysik

    Author : Pontus Melin; [2018]
    Keywords : amorphous; energetic; materials; molecular dynamics; MD; CL-20; HMX; PVAc; gaff;

    Abstract : A majority of research within the field of energetic materials have been centered around the stable crystalline phase, whilst there has been less about the amorphous phase and the implications of these types of material. In this study, Molecular Dynamics simulations with the General Amber Force Field (GAFF) is used to predict fundamental properties of the nitramine explosives HMX and CL-20 in the amorphous phase. READ MORE