Essays about: "atomistic modeling"

Found 2 essays containing the words atomistic modeling.

1. 1. 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

3. 2. 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