相关论文: Crystal lattice properties fully determine short-r…
Non-Newtonian fluids encompass a large family of fluids with additional nonlinear material properties, contributing to non-trivial flow behaviour that cannot be captured through a single constant viscosity term. Common non-Newtonian…
Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly…
A thorough consideration of the relation between the lattice parameters of 185 binary and ternary spinel compounds, on one side, and ionic radii and electronegativities of the constituting ions, on the other side, allowed for establishing a…
The past two decades showed a rapid growing of physically-based modeling of fluids for computer graphics applications. In this area, a common top down approach is to model the fluid dynamics by Navier-Stokes equations and apply a numerical…
We investigate a one-dimensional water-like lattice model with Van der Waals and hydrogen-bond interactions, allowing for particle number fluctuations through a chemical potential. The model, defined on a chain with periodic boundary…
Cold atoms in optical lattices are a versatile and highly controllable platform for quantum simulation, capable of realizing a broad family of Hubbard models, and allowing site-resolved readout via quantum gas microscopes. In principle,…
Numerical simulations based on radial basis functions have been developed for systems with complex geometries and have been successfully applied across various fields, including seismology, coastal hydrodynamics, and biology. However,…
The Lattice Boltzmann method (LBM) is a well-established mesoscopic approach for simulating fluid dynamics by evolving particle distribution functions on discrete lattices. While the LBM is highly parallelizable on classical hardware, its…
In this paper, we focus on finite Bravais lattice energies per point in two dimensions. We compute the first and second derivatives of these energies. We prove that the Hessian at the square and the triangular lattice are diagonal and we…
We perform molecular dynamics simulations of ionic liquids confined between graphene walls under a large variety of conditions (pure ionic liquids, mixtures with water and alcohols, mixtures with lithium salts and defective graphene walls).…
We investigate theoretically the fluid-crystal coexistence of solutions of globular charged nanoparticles like proteins and inorganic colloids. The thermodynamic properties of the fluid phase are computed via the optimized Baxter model.…
We present an efficient method for extracting energy levels from lattice QCD correlation functions by computing the eigenvalues of the transfer matrix associated with the lattice QCD Hamiltonian. While mathematically and numerically…
Atomistic-to-Continuum (AtC) coupling methods are a novel means of computing the properties of a discrete crystal structure, such as those containing defects, that combine the accuracy of an atomistic (fully discrete) model with the…
We consider pairwise interaction energies and we investigate their minimizers among lattices with prescribed minimal vectors (length and coordination number), i.e. the one corresponding to the crystal's bonds. In particular, we show the…
We assess the predictive power of alchemical perturbations for estimating fundamental properties in ionic crystals. Using density functional theory we have calculated formation energies, lattice constants, and bulk moduli for all sixteen…
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…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
Structural and thermodynamic properties of ionic fluids are related to those of a simpler ``mimic'' system with short ranged intermolecular interactions in a spatially varying effective field by use of Local Molecular Field (LMF) theory,…
Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A…
We develop a theory for the description of ionic liquids (ILs) confined in a porous medium formed by a matrix of immobile randomly placed uncharged particles. The IL is modelled as an electroneutral mixture of hardsphere anions and flexible…