Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 20 of 28 for “"LAMMPS"”.
-
Performance Engineering of Reactive Molecular Dynamics Simulations
… and performance optimization of the widely used LAMMPS ReaxFF implementations. I analyze the performance characteristics of the USER-REAXC, USER-OMP, and Kokkos implementations in LAMMPS, profiling and describing bottlenecks in each. I then provide optimizations to serial and parallel CPU code …
-
Particle-Resolving Simulations of Dune Migration: Novel Algorithms and Physical Insights
… based on open-source solvers OpenFOAM and LAMMPS. OpenFOAM is a CFD toolbox that can perform three-dimensional flow simulations on unstructured mesh; LAMMPS is a massively parallel DEM solver for molecular dynamics. To enable the particle-resolving simulation of sediment transport on an …
-
DNA scaffolds for functional hydrogels
… that resembles the system in Chapter 3 using LAMMPS, a classical molecular dynamics code. Thermodynamics, structural analysis and rheology tests were taken, qualitatively reproducing the physical phenomena of DNA assembly of the hydrogel network. Chapter 5 studies the internal behaviours of …
-
Molecular Dynamics Model of Carbon Nanotubes in EPON 862/DETDA Polymer
… Atomic/Molecular Massively Parallel Simulator (LAMMPS), with a COMPASS (Condensed phase Optimized Molecular Potential for Atomistic Simulations Studies) potential to represent the interactions between the atoms of the polymer and the SWCNT. This potential includes non-bonded interactions (9-6 …
-
Molecular dynamic simulation of pool boiling process
… Simulation was conducted with the use of LAMMPS molecular dynamic simulator [2] [3]. Analysis included investigation of potentials for water by surface tension and liquid - vapor density calculation. Water-copper interaction was parametrized based on contact angle of water droplet on the …
-
Atomistic Simulation Of Plasma Interaction With Plasma Facing Components In Fusion Reactors
… of monocrystalline tungsten was modeled by LAMMPS code using Tersoff type interatomic potential. The deuterium trapping rate, implantation depth, and stopping time in 600-2000 K tungsten bombarded by 5-100 eV deuterium atoms were simulated. Irradiated monocrystalline tungsten became …
-
Molecular Interfaces and Heterogeneous Bubble Nucleation From Heated Surfaces At Nanoscale
… model is implemented in open-source MD software LAMMPS. The implementation is first validated for transient as well as steady-state conditions against a conventional conduction problem. Since vapor bubble requires a study of the liquid-vapor interface, the implemented model is used to investigate …
-
A study of monomer liquid mixtures and polymer network formation at a solid surface using molecular dynamics
… particles. This model was easily implemented, in LAMMPS, and was also used to study the properties of liquids and liquid mixtures near a surface. The same distinct interface region adjacent to the surface was also observed.The polymerisation mechanism, by which crosslinking occurred, was …
-
Thermodynamic signatures for hexapeptides with propensity for phase separation and amyloid formation
… atomic/molecular massively parallel simulator (LAMMPS), which can be used to implement various coarse-grained potentials. The interface was built and used to explore the dimer landscapes of hexapeptides. The melting peak in Cv occurs at higher temperatures for peptides containing residues with …
-
Analytical and Computational Studies of Lennard-Jones Thin Rods
… Atomic/Molecular Massively Parallel Simulator (LAMMPS). In this implementation, the motion of each rod is described through the motion of its two ends, with each end treated as a particle in molecular dynamics simulation. We develop efficient algorithms for neighbor list construction, force …
-
Prediction of Physicochemical Properties For Fe3+ Chelating Agents
… Atomic/Molecular Massively Parallel Simulator (LAMMPS) MD simulations of the chelators’ behaviour in aqueous solution
-
Atomistic Characterization and Modeling of the Deformation and Failure Properties of Asphalt-Aggregate Interface
… In addition to use the large-scale MD program, LAMMPS, the author developed a high performance parallel distributive computing program, MPI_multistress, to implement the multiscale understanding/predicting of materials mechanical behaviors. Finally, this research also focuses on the evaluation …
-
Molecular Dynamics Study of Solid-Liquid Heat Transfer and Passive Liquid Flow
… silicon di-oxide surface is estimated using the LAMMPS atomic to continuum (ATC) package towards the goal of simulating the passive flow in water.</p>
-
Efficient coarse-grained brownian dynamics simulations for dna and lipid bilayer membrane with hydrodynamic interactions
… implementation of this interaction potential in LAMMPS to simulate large-scale lipid systems such as a giant unilamellar vesicle (GUV) and RBCs. Moreover, this work also considers the effect of cytoskeleton on the lipid membrane dynamics as a model for RBC dynamics, and incorporates …
-
Estrategias de muestreo en simulación molecular con cuerpos rígidos : evaluación crítica y aplicación al cálculo de energía libre de solvatación
… y agua. La implementación de MCH, realizada en LAMMPS, fue motivada por aspectos objetables del método del ensamble expandido: usualmente se combinan pasos de DM y MC violando la condición del balance detallado de probabilidad y, además, no se realiza una equilibración luego de las transiciones …
-
Computational Studies of the Mechanical Response of Nano-Structured Materials
… editor. All simulations were conducted using the LAMMPS molecular dynamics simulation package. Overall, this dissertation presents insights into plastic deformation phenomena for nano-scale bicontinuous metallic lattices using a combination of experimentation and simulation. A more holistic …
-
Defects and alloying in semiconductors: computational studies of clusters and surfaces
This thesis addresses two main systems that are important in the lore of energy efficient nanomaterials, titanium dioxide and group IV alloy nanoclusters. Titanium dioxide, widely used in heterogeneous catalysis, photocatalysis, solar cells, or gas sensors, has become the prototype material for …
-
ReSHAPE: A Framework for Dynamic Resizing of Parallel Applications
As terascale supercomputers become more common, and as the high-performance computing community turns its attention to petascale machines, the challenge of providing effective resource management for high-end machines grows in both importance and difficulty. These computing resources are by …
-
Molecular Dynamics Simulations of the Mechanical Deformation Behavior of Face-Centered Cubic Metallic Nanowires
Nanoscale materials have become an active area of research due to the enhanced mechanical properties of the nanomaterials in comparison to their respective bulk materials. The effect that the size and shape of a nanomaterial has on its mechanical properties is important to understand if these …
Page 1 of 2