Energy-based yield criterion for PMMA from large-scale molecular dynamics simulations

Energy-based yield criterion for PMMA from large-scale molecular dynamics simulations

A Grid Computing Framework for Large Scale Molecular Dynamics Simulations

Molecular Dynamics(MD) is computational study through simulating in detail the interatomic interactions in protein. Currently, there is no better simulating algorithm due to the demand on accuracy. However, a ensemble/distributed dynamics method is developed to run the simulation in parallel on many distributed computers on the internet. The objective of this research is to design and code a re...

Large-Scale Molecular Dynamics Simulations for Highly Parallel Infrastructures

Adviser's signature: iii iv Hereby I declare that this thesis proposal is my original authorial work, which I have worked out by my own. All sources, references, and literature used or excerpted during preparation of this work are properly cited and listed in complete reference to the due source. v vi I would like to thank prof. Matyska and dr. Křenek for their supervision and consultation. The...

Large-scale molecular dynamics simulations of alkanethiol self-assembled monolayers.

Large-scale molecular dynamics simulations of self-assembled alkanethiol monolayer systems have been carried out using an all-atom model involving a million atoms to investigate their structural properties as a function of temperature, lattice spacing, and molecular chain length. Our simulations show that the alkanethiol chains of 13-carbons tilt from the surface normal by a collective angle of...

Large scale molecular dynamics simulations of homogeneous nucleation.

We present results from large-scale molecular dynamics (MD) simulations of homogeneous vapor-to-liquid nucleation. The simulations contain between 1 × 10(9) and 8 × 10(9) Lennard-Jones (LJ) atoms, covering up to 1.2 μs (56 × 10(6) time-steps). They cover a wide range of supersaturation ratios, S ≃ 1.55-10(4), and temperatures from kT = 0.3 to 1.0ε (where ε is the depth of the LJ potential, and ...