相关论文: Towards a density functional description of liquid…

A partially miscible binary liquid mixture, composed of A and B particles, is considered theoretically under conditions for which a stable A-rich liquid phase is in thermal equilibrium with the vapor phase. The B-rich liquid is metastable.…

Over the past few decades, the prospect of energy generation from an oscillating piezoelectric patch has gained attention. A typical setup of this kind would be a piezoelectric patch mounted on a flexible plate that is exhibiting…

Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here we utilize the Deep Potential methodology -- a machine learning approach -- to study this…

The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…

A theoretical framework for the calculation of shear and bulk viscosities of hadronic matter at finite temperature is presented. The framework is based on the quasi-particle picture. It allows for an arbitrary number of hadron species with…

Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…

With its low work function and high mechanical strength, the LaB6/VB2 eutectic system is an interesting candidate for high performance thermionic emitters. For the development of device applications, it is important to understand the…

The height-height correlation function for a fluctuating interface between two coexisting bulk phases is derived by means of general equilibrium properties of the corresponding density-density correlation function. A wavelength-dependent…

The accuracy of applying density functional theory to noncovalent interactions is hindered by errors arising from low-density regions of interaction-induced change in the density gradient, error compensation between correlation and exchange…

We study the thermophysical properties of warm dense hydrogen using quantum molecular dynamics simulations. New results are presented for the pair distribution functions, the equation of state, the Hugoniot curve, and the reflectivity. We…

We have carried out extensive equilibrium molecular dynamics (MD) simulations to study the structure and the interfacial properties in the liquid-vapor (LV) phase coexistence of partially miscible binary Lennard-Jones (LJ) mixtures. By…

A density functional for the lattice gas (Ising model) from fundamental measure theory is applied to the problem of droplet states in three-dimensional, finite systems. Similar to previous simulation studies, the sequence of droplets…

The equilibrium silica liquid-liquid interface between the high-density liquid (HDL) phase and the low-density liquid (LDL) phase is examined using molecular-dynamics simulation. The structure, thermodynamics, and dynamics within the…

Mutual information between local stress and local non-affine deformation is proposed as a collective field variable quantifying the {\em local softness} of soft materials. The liquid-solid transition in a simple liquid is considered as a…

A thermal activation model to describe the plasticity of bulk metallic glasses (Derlet and Maa\ss, Phil. Mag. 2013, DOI: 10.1080/14786435.2013.826396) which uses a distribution of barrier energies and some aspects of under-cooled liquid…

We investigate the behavior of a patchy particle model close to a hard-wall via Monte Carlo simulation and density functional theory (DFT). Two DFT approaches, based on the homogeneous and inhomogeneous versions of Wertheim's first order…

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…

Finite temperature properties of a non-Fermi liquid system is one of the most challenging probelms in current understanding of strongly correlated electron systems. The paradigmatic arena for studying non-Fermi liquids is in one dimension,…

The air-water interface plays a crucial role in many aspects of science, because of its unique properties, such as a two-dimensional hydrogen bond (HB) network and completely different HB dynamics compared to bulk water. However, accurately…

We address the problem of predicting the solvation free energy and equilibrium solvent density profile in fews minutes from the molecular density functional theory beyond the usual hypernetted-chain approximation. We introduce a bridge…