Related papers: The thermo-mechanical behavior of low-dimensional …
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…
Dynamic heterogeneity as one of the most important properties in supercooled liquids has been found for several decades. However, its structural origin remains open for many systems. Here, we propose a new structural parameter to…
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…
The study of atomically thin two-dimensional materials is a young and rapidly growing field. In the past years, a great advance in the study of the remarkable electrical and optical properties of 2D materials fabricated by exfoliation of…
Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between structural and electronic properties --- bridging the gap between…
Chemical bonding governs how atoms interact to form compounds, thereby determining their physicochemical properties. Despite being an elusive concept, chemical bonding has led to the development of models and tools to explain and predict…
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…
We simulate a densely jammed, athermal assembly of repulsive soft particles immersed in a solvent. Starting from an initial condition corresponding to a quench from a high temperature, we find non-trivial slow dynamics driven by a gradual…
The plasticity of amorphous solids undergoing shear is characterized by quasi-localized rearrangements of particles. While many models of plasticity exist, the precise relationship between plastic dynamics and the structure of a particle's…
In a recent study by some of us, we have proposed a new measure of the structure of a liquid, the softness of the mean-field caging potential, and shown that it can describe the temperature dependence of the dynamics. In this work, we put…
Coarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical data to low-dimensional representations that expose the…
A key starting assumption in many classical interatomic potential models for materials is a site energy decomposition of the potential energy surface into contributions that only depend on a small neighbourhood. Under a natural stability…
Relations between the thermodynamics and dynamics of supercooled liquids approaching a glass transition have been proposed over many years. The potential energy surface of model liquids has been increasingly studied since it provides a…
Four scenarios have been proposed for the low--temperature phase behavior of liquid water, each predicting different thermodynamics. The physical mechanism which leads to each is debated. Moreover, it is still unclear which of the scenarios…
We present fully atomistic Molecular Dynamics simulation results on a main-chain polymer, 1,4-Polybutadiene, in the merging region of the $\alpha$- and $beta$-relaxations. A real space analysis reveals the occurrence of localized motions…
The motion of the structure determining components is highly collective, both in amorphous solids and in undercooled liquids. This has been deduced from experimental low temperature data in the tunneling regime as well as from the vanishing…
We theoretically study thermally activated elementary dynamical processes that precede full structural relaxation in ultra-dense particle liquids interacting via strong short range attractive forces. Our approach is based on a microscopic…
Dimensionality plays an essential role in determining the nature and properties of a physical system. For quantum systems the impact of interactions and fluctuations is enhanced in lower dimensions, leading to a great diversity of genuine…
In multicomponent lattice problems, e.g., in alloys, and at crystalline surfaces and interfaces, atomic arrangements exhibit spatial correlations that dictate the kinetic and thermodynamic phase behavior. These correlations emerge from…
The supra-molecular structure of a liquid is strongly connected to its dynamics which in turn controls macroscopic properties such as viscosity. Consequently, detailed knowledge about how this structure changes with temperature is essential…