Related papers: Stoichiometry Dependent Properties of Cerium Hydri…
We investigate the effect of the laser parameters of pulsed laser deposition on the film stoichiometry and electronic properties of LaAlO_3/SrTiO_3 (001) heterostructures. The La/Al ratio in the LaAlO_3 films was varied over a wide range…
This paper introduces an active learning approach to the fitting of machine learning interatomic potentials. Our approach is based on the D-optimality criterion for selecting atomic configurations on which the potential is fitted. It is…
Liquid crystals are known for their optical birefringence, a property that gives rise to intricate patterns and colors when viewed in a microscope between crossed polarisers. Resulting images are rich in geometric patterns and serve as…
Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the hydrogen and silicon degrees of freedom during the desorption process. The…
We present an exact derivation of the isobaric partition function of lattice hard rods with arbitrary nearest neighbor interactions. Free energy and all thermodynamics functions are derived accordingly and they written in a form that is a…
The rare-earth metal hydrides with clathrate structures have been highly attractive because of their promising high-$T_{\rm c}$ superconductivity at high pressure. Recently, cerium hydride CeH$_9$ composed of Ce-encapsulated clathrate H…
The dynamics of active smectic liquid crystals confined on a spherical surface is explored through an active phase field crystal model. Starting from an initially randomly perturbed isotropic phase, several types of topological defects are…
We estimate bottomonium yields in relativistic heavy-ion collisions using a lattice QCD vetted, complex-valued, heavy-quark potential embedded in a realistic, hydrodynamically evolving medium background. We find that the lattice-vetted…
We study a two-dimensional honeycomb lattice gas model with both nearest- and next-nearest-neighbor interactions in a staggered field, which describes the surface of stoichiometrically binary crystal. We calculate anisotropic step tension,…
We perform molecular dynamics simulations on an interacting electron gas confined to a cylindrical surface and subject to a radial magnetic field and the field of the positive background. In order to study the system at lowest energy states…
The current work employed absolutely smooth surface and lattice structure surface to distinguish the relationship between intrinsic wettability of different combinations of liquid and solid particles and the microscopic interparticle…
We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
We have written expressions for the free energy of a cholesteric liquid crystal in an approximation using the elasticity constants K_1, K_2, K_3 and the energy variation and the corresponding energy and energy gradient along the direction…
In real-world robotics applications, accurate models of robot dynamics are critical for safe and stable control in rapidly changing operational conditions. This motivates the use of machine learning techniques to approximate robot dynamics…
We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…
Phase-separated biomolecular condensates exhibit a wide range of dynamical properties, which depend on the sequences of the constituent proteins and RNAs. However, it is unclear to what extent condensate dynamics can be tuned without also…
Lithium halides with the general formula Li$_x$M$_y$X$_6$, where M indicates transition metal ions and X halide anions are very actively studied as solid-state electrolytes, because of relatively low cost, high stability and Li…
Our brains are able to exploit coarse physical models of fluids to solve everyday manipulation tasks. There has been considerable interest in developing such a capability in robots so that they can autonomously manipulate fluids adapting to…
We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…