Related papers: The orientational structure of a model patchy part…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
We investigate the interfacial phase behavior of a binary fluid mixture composed of repulsive point Yukawa particles. Using a simple approximation for the Helmholtz free energy functional, which yields the random phase approximation (RPA)…
Molecular dynamics simulations and instantaneous normal mode (INM) analysis of a fluid with core-softened pair interactions and water-like liquid-state anomalies are performed to obtain an understanding of the relationship between…
This paper integrates deep neural networks (DNNs) into structural economic models to increase flexibility and capture rich heterogeneity while preserving interpretability. Economic structure and machine learning are complements in empirical…
We study the problem of homogenization for inertial particles moving in a time dependent random velocity field and subject to molecular diffusion. We show that, under appropriate assumptions on the velocity field, the large--scale,…
Within the framework of Kohn-Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately normed (SCAN) functional has been extensively demonstrated…
We develop a multidensity formulation of the Ornstein-Zernike equation with Percus-Yevick closure for hard spheres with anisotropic surface adhesion of tetrahedral quadrupolar-like symmetry. An analytical solution is obtained using the…
We propose a unified learning framework for identifying the profile function in discrete Keller-Segel equations, which are widely used mathematical models for understanding chemotaxis. Training data are obtained via either a rigorously…
We obtain a fundamental measure density functional for mixtures of parallel hard cylinders. To this purpose we first generalize to multicomponent mixtures the fundamental measure functional proposed by Tarazona and Rosenfeld for a…
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed in terms of the response function for the…
We report a detailed computational study by Brownian Dynamics simulations of the structure and dynamics of a liquid of patchy particles which develops an amorphous tetrahedral network upon decreasing temperature. The highly directional…
We study both static and transport properties of model quantum dots, employing density functional theory as well as (numerically) exact methods. For the lattice model under consideration the accuracy of the local-density approximation…
We compute the rheological properties of inelastic hard spheres in steady shear flow for general shear rates and densities. Starting from the microscopic dynamics we generalise the Integration Through Transients (\textsc{itt}) formalism to…
A major challenge in flow through porous media is to better understand the link between microstructure and macroscale flow and transport. For idealised microstructures, the mathematical framework of homogenisation theory can be used for…
We propose a neural physics system for real-time, interactive fluid simulations. Traditional physics-based methods, while accurate, are computationally intensive and suffer from latency issues. Recent machine-learning methods reduce…
It has been a long-standing materials science challenge to establish structure-property relations in amorphous solids. Here we introduce a rotation-variant local structure representation that enables different predictions for different…
We investigate fluids of dipolar hard particles by a certain variant of density-functional theory. The proper treatment of the long range of the dipolar interactions yields a contribution to the free energy which favors ferromagnetic order.…
We establish effective versions of Oppenheim's conjecture for generic inhomogeneous quadratic forms. We prove such results for fixed shift vectors and generic quadratic forms. When the shift is rational we prove a counting result which…
Spherically-symmetric atom-centered descriptors of atomic environments have been widely used for constructing potential or free energy surfaces of atomistic and colloidal systems and to characterize local structures using machine learning…
We simulate dense assemblies of frictional spherical grains in steady shear flow under controlled normal stress $P$ in the presence of a small amount of an interstitial liquid, which gives rise to capillary menisci, assumed isolated…