Papers:
Introduction to the Time Scale Problem
As motivation for the symposium on extended-scale atomistic methods, I briefly discuss the time scale problem that plagues molecular dynamics simulations, some promising recent developments for circumventing the problem, and some remaining challenges.
Temperature Accelerated Dynamics: Introduction and Application to Crystal Growth
Temperature accelerated dynamics (TAD) simulations allow one to reach long time scales without needing any a priori information on the system dynamics. As a consequence, TAD is a powerful method for simulating complex phenomena where [...]
Dimer-method Long Time Scale Simulations of Surface Growth
We have carried out long time scale simulations where the dimer method [G. Henkelman and H. Joonsson, J. Chem. Phys. 111, 7010 (1999)] is used to find the mechanism and estimate the rate of transitions [...]
Accelerating Molecular Dynamics Simulations
In contrast with the converging length scales of atomistic simulations and experimental nanoscience, large time scale discrepancies still remain, due to the time-scale limitations of molecular dynamics. We briefly review two recently developed methods, derived [...]
Simulations of Dopant Clustering in Silicon: Dimer calculations using DFT forces
We have carried out computer simulations to study the formation and break-up of boron clusters in crystalline silicon. Density functional theory was used to evaluate the interatomic interactions and dimer method used to nd the [...]
Multiscale Detection of Temporal Features in Molecular Dynamics Simulations:Applications to Acceleration Methods
Extending the time scales accessible through direct molecular dynamics simulations is an area of active research. New acceleration techniques promise to achieve experimentally relevant time scales. A common ingredient in many of these acceleration schemes [...]
Accelerated Dynamics Simulations of Nanotubes
We report on the application of accelerated dynamics techniques to the study of carbon nanotubes. We have used the parallel replica method and temperature accelerated dynamics simulations are currently in progress. In the parallel replica [...]
Growth of Copper on Ag(100) at Experimental Deposition Rates Using TAD
The initial stages of growth of (001) Cu films on (001) Ag substrates have been investigated using the temperature accelerated dynamics (TAD) method. The acceleration provided by this method made it possible to simulate the [...]
Multiscale Simulation of the Thermal Desorption of Large Molecules from Solid Surfaces
We use molecular-dynamics simulations and importance sampling to obtain transition-state theory rate constants for thermal desorption of an n-alkane series from Pt(111). These simulations indicate that the binding of a large molecule to a solid [...]
Investigation of the Order Continuum of Quenched Silicon using Accelerated Molecular Dynamics Techniques
The thermodynamic, electronic and structural properties of silicon phases are inextricably linked to the underlying order in the material. While the crystalline and amorphous phases are well characterized, the existence of a glassy silicon phase [...]
Effects of Steering in Metal Epitaxial Growth
Recent experiments on metal epitaxial growth indicate that a high-angle of incidence the long-range attraction of the surface to incoming atoms can lead to steering effects near step-edges which significantly modify the growth and contribute [...]
Monte Carlo Modeling of Thin Film Deposition: Factors that influence 3D islands
In this paper we discuss the use of atomistic Monte Carlo simulations to predict fim microstructure evolution. We discuss physical vapor deposition, and are primarily concerned with films that are formed by the nucleation and [...]
Kinetic Monte Carol Simulations of Protein Folding and Unfolding
We report here kinetic Monte Carlo (KMC) studies of two problems: (1) Unfolding of the protein titin under mechanical tension and (2) The formation of native contacts in the process of folding of small, single [...]
Coarse-Grained Molecular Dynamics and Multiscale Modeling of NEMS Resonators
We review concurrent multiscale simulations of dynamic and temperature-dependent processes found in nanomechanical systems coupled to larger scale surroundings. We focus on the behavior of sub-micron Micro-Electro-Mechanical Systems (MEMS), especially microresonators. These systems are often [...]
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology
Published: April 22, 2002
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 0-9708275-6-3