Computer simulations of glasses: the potential energy landscape
We review the current state of research on glasses, discussing the theoretical background
and computational models employed to describe them. This article focuses on the use of the …
and computational models employed to describe them. This article focuses on the use of the …
The parallel replica dynamics method–Coming of age
Molecular dynamics (MD)–the numerical integration of atomistic equations of motion–is a
workhorse of computational materials science. Indeed, MD can in principle be used to obtain …
workhorse of computational materials science. Indeed, MD can in principle be used to obtain …
Mathematical analysis of temperature accelerated dynamics
D Aristoff, T Lelievre - Multiscale Modeling & Simulation, 2014 - SIAM
We give a mathematical framework for temperature accelerated dynamics (TAD), an
algorithm proposed by Sø rensen and Voter in [J. Chem. Phys., 112 (2000), pp. 9599--9606] …
algorithm proposed by Sø rensen and Voter in [J. Chem. Phys., 112 (2000), pp. 9599--9606] …
Structural transitions in glassy atactic polystyrene using transition-state theory
GG Vogiatzis, LCA van Breemen… - The Journal of Physical …, 2021 - ACS Publications
Transition pathways on the energy landscape of atactic polystyrene (aPS) glassy specimens
are probed below its glass-transition temperature. Each of these transitions is considered an …
are probed below its glass-transition temperature. Each of these transitions is considered an …
Lum** analysis for the prediction of long-time dynamics: From monomolecular reaction systems to inherent structure dynamics of glassy materials
In this work we develop, test, and implement a methodology that is able to perform, in an
automated manner,“lum**” of a high-dimensional, discrete dynamical system onto a lower …
automated manner,“lum**” of a high-dimensional, discrete dynamical system onto a lower …
Temporal disconnectivity of the energy landscape in glassy systems
N Lempesis, GC Boulougouris… - The Journal of Chemical …, 2013 - pubs.aip.org
An alternative graphical representation of the potential energy landscape (PEL) has been
developed and applied to a binary Lennard-Jones glassy system, providing insight into the …
developed and applied to a binary Lennard-Jones glassy system, providing insight into the …
Tracking the dynamics of systems evolving through infrequent transitions in a network of discrete states
DN Theodorou, N Lempesis… - … Methods for Dynamics …, 2012 - books.google.com
Many physicochemical, materials, and biological systems whose dynamics is too slow to be
addressed via conventional molecular dynamics (MD) simulations can be considered as …
addressed via conventional molecular dynamics (MD) simulations can be considered as …
Accelerated Molecular Dynamics Methods for Long-Time Simulations in Materials
Many important processes in materials and chemical systems are intrinsically atomistic in
nature but involve timescales that span many orders of magnitude, thus exceeding what can …
nature but involve timescales that span many orders of magnitude, thus exceeding what can …
On the geometrical representation of classical statistical mechanics
GC Boulougouris - Journal of Statistical Mechanics: Theory and …, 2021 - iopscience.iop.org
In this work, a geometrical representation of equilibrium and near equilibrium classical
statistical mechanics is proposed. Within this formalism the equilibrium thermodynamic …
statistical mechanics is proposed. Within this formalism the equilibrium thermodynamic …
Atomistic simulation methods for long-time dynamics in materials for nuclear energy systems
Many important processes in materials systems are intrinsically atomistic in nature but
involve time scales that span many orders of magnitude, thus exceeding what can be …
involve time scales that span many orders of magnitude, thus exceeding what can be …