Essays about: "lammps"

Found 4 essays containing the word lammps.

1. 1. Modelling of nanometric cutting in metals using MD simulations

   University essay from Lunds universitet/Mekanik

   Author : Damien Gautier; [2022]
   Keywords : Nanometric cutting; Molecular Dynamics; Technology and Engineering;

   Abstract : This master thesis project has been done within the Mechanics department of Lunds Tekniska Högskola (LTH). It studies the nanometric cutting process of a single crystal copper workpiece by a cubic diamond tool using Molecular Dynamics (MD) simulations on the software LAMMPS. READ MORE

3. 2. Optimization of VASP simulations relating toradiation damage in materials

   University essay from KTH/Skolan för teknikvetenskap (SCI)

   Author : Daniel Karlsson; Amanda Salvolainen Rasmussen; [2017]
   Keywords : ;

   Abstract : One of the challenges with nuclear reactors is choosing materials that can endure intense levels of radiation. When irradiating a material, the atoms starts a process of ballistic collisions, but it can also lead to radioactive decay or transmutation of the material. READ MORE

4. 3. Studying Atomic Vibrations by Transmission Electron Microscopy

   University essay from Uppsala universitet/Materialteori

   Author : Sebastian Cardoch; [2016]
   Keywords : graphene; lammps; molecular dynamic simulations; phonon dispersion; airebo; empirical potential function; carbon isotopes; vibrations; vibrational properties; tem; transmission electron microscopy; msd; mean square displacement; phonons;

   Abstract : We employ the empirical potential function Airebo to computationally model free-standing Carbon-12 graphene in a classical setting. Our objective is to measure the mean square displacement (MSD) of atoms in the system for different average temperatures and Carbon-13 isotope concentrations. READ MORE

5. 4. Molecular Dynamics of the Adsorption of Organic Molecules on Organic Substrates

   University essay from Institutionen för fysik, kemi och biologi; Tekniska högskolan

   Author : Patrik Åkesson; [2013]
   Keywords : Molecular Dynamics; Empirical Force Field; Computational Physics; Material Science; Simulated Annealing; Organic Molecules; Sexiphenyl; Sexithiophene; LAMMPS; CHARMM; Molekyldynamik; Empiriska kraftfält; Beräkningsfysik; Materialvetenskap; Organiska molekyler; Sexifenyl; Sexitiofen; LAMMPS; CHARMM;

   Abstract : A great interest has been shown for self-assembled organic nano-structures that can be used in a variety of optoelectronic applications, from element detection to home electronics. It is known from experimental research that sexiphenyl (6P) grown on muscovite mica substrate form uniaxially self-assembled nanofibers which together with sexithiophene (6T) deposited on top gives the possibility to tune their polarized emission. READ MORE