Related papers: New interaction potentials for borate glasses with…
With the advent of powerful computer simulation techniques, it is time to move from the widely used knowledge-guided empirical methods to approaches driven by data science, mainly machine learning algorithms. We investigated the predictive…
The evolution of porous structure, potential energy and local density in binary glasses under oscillatory shear deformation is investigated using molecular dynamics simulations. The porous glasses were initially prepared via a rapid thermal…
While the structural dynamics of chromophores are of interest for a range of applications, it is experimentally very challenging to resolve the underlying microscopic mechanisms. Glassy dynamics are also challenging for atomistic…
Series of molecular dynamics simulations for 2-propanol-water mixtures, as a function of temperature (between freezing and room temperature) and composition (xip= 0, 0.5, 0.1 and 0.2) have been performed for temperatures reported in the…
We investigate atomic Fermi-Bose mixtures in inhomogeneous and random optical lattices in the limit of strong atom-atom interactions. We derive the effective Hamiltonian describing the dynamics of the system and discuss its low temperature…
Engineering new glass compositions have experienced a sturdy tendency to move forward from (educated) trial-and-error to data- and simulation-driven strategies. In this work, we developed a computer program that combines data-driven…
At temperatures well below their glass transition, the deformation properties of bulk metallic glasses are characterised by a sharp transition from elasticity to plasticity, a reproducible yield stress, and an approximately linear decrease…
An analytical form has been derived using Ostrogradski's integration method for the interaction between two thin rods of finite lengths in arbitrary relative configurations in a 3-dimensional space, each treated as a line of material points…
The influence of variable-amplitude loading on the potential energy and mechanical properties of amorphous materials is investigated using molecular dynamics simulations. We study a binary mixture that is either rapidly or slowly cooled…
A new classical interaction potential for water simulations is presented. Water is modeled as a fully dissociable set of atoms with a point dipole, determined self-consistently, on every oxygen atom. The oxygen polarizability is not fixed…
Quantum gases of ultracold polar molecules have novel properties because of the strong dipolar forces between molecules. Current experiments shield the molecules from destructive collisions by engineering long-range repulsive interactions…
Photonic and polaritonic lattices have been recently theoretically proposed and experimentally realised as many-body simulators due to the rich behaviors exhibited by such systems at the macroscale. We show that the networks of polariton…
After a brief introduction to the dynamics of supercooled liquids, we discuss some of the advantages and drawbacks of computer simulations of such systems. Subsequently we present the results of computer simulations in which the dynamics of…
This study presents a first-principles study at the level of hybrid-level density functional theory of the sodium intercalation process in a layered potassium birnessite (a layered manganese dioxide, {\delta}-MnO2). Understanding the…
The effect of tensile stress applied during cooling of binary glasses on the potential energy states and mechanical properties is investigated using molecular dynamics simulations. We study the three-dimensional binary mixture that was…
Long-range electrostatic interactions critically affect polar materials. However, state-of-the-art atomistic potentials, such as neural networks or Gaussian approximation potentials employed in large-scale simulations, often neglect the…
Moir\'e related physics in twisted bilayer two-dimensional (2D) materials has attracted widespread interest in condensed matter physics. Simulation of moir\'e related physics in cold atom platform is expected to outperform the 2D materials…
The development by machine learning of models predicting materials' properties usually requires the use of a large number of consistent data for training. However, quality experimental datasets are not always available or self-consistent.…
Inorganic glasses, produced by the melt-quenching of a concoction of minerals, compounds, and elements, can possess unique optical and elastic properties along with excellent chemical, and thermal durability. Despite the ubiquitous use of…
A general method to find an effective potential of interaction between far separated 2D and 3D solitons is elaborated, including the case of 2D vortex solitons. The method is based on explicit calculation of the overlapping term in the full…