Related papers: Real space electrostatics for multipoles. III. Die…
The thermodynamics of an electrically charged, multicomponent fluid with spontaneous electric dipoles and magnetic moments is analysed in the presence of electromagnetic fields. Taking into account the chemical composition of the current…
We propose a particle-based method to simulate thin-film fluid that jointly facilitates aggressive surface deformation and vigorous tangential flows. We build our dynamics model from the surface tension driven Navier-Stokes equation with…
The intercalated water into nanopores exhibits anomalous properties such as ultralow dielectric constant.~Multi-scale modeling and simulations are used to investigate the dielectric properties of various crystalline two-dimensional ices and…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…
Hard-sphere fluids confined between parallel plates a distance $D$ apart are studied for a wide range of packing fractions, including also the onset of crystallization, applying Monte Carlo simulation techniques and density functional…
Unusually large spontaneous and piezoelectric fields in the III-V nitrides have led to the making of an entirely new class of two-dimensional electron gas. Fluctuation from a perfectly periodic binary structure in highly polar semiconductor…
Our recent numerical studies on cryogenic liquid helium-4 highlight key features of multiscale physics that can be captured using the two-fluid model. In this paper, we demonstrated that classical and quantum hydrodynamic two-fluid models…
Understanding the dynamic behavior of polar fluids is essential for modeling complex systems such as electrolytes and biological media. In this work, we develop and apply a Stochastic Density Functional Theory (SDFT) framework to describe…
Chiral active fluids consist of self-spinning particles that rotate as a result of a continuous injection of energy on the microscopic scale (e.g., by activity or an external field). The hydrodynamics of such fluids is described by…
We describe a real-space approach to the calculation of the properties of an insulating crystal in an applied electric field, based on the iterative determination of the Wannier functions (WF's) of the occupied bands. It has been recently…
The structure factor for electric field correlations in the two dimensional Coulomb fluid is simulated and compared to theories of the dielectric function. Singular changes in the structure factor occur at the BKT insulator to conductor…
The evolution of the interface between two ideal dielectric liquids in a strong vertical electric field is studied. It is found that a particular flow regime, for which the velocity potential and the electric field potential are linearly…
We construct a generalized Laughlin-liquid wave function and a variational electron solid wave function when the magnetic field is tilted. The energy of the liquid state is evaluated by Monte Carlo methods while the energy of the solid…
We develop a simulation framework for electrostatic and transport modeling of 2D Topological insulator field-effect transistor (2D TIFETs), based solely on first-principles calculations using density functional theory (DFT). We find that…
The Infrared Spectrum is used as an experimental data target, to improved the TIP4P/$\epsilon$, adding harmonic potential U(r) in all bonds and harmonic potential U({\theta}) in the angle formed by the hydrogens and oxygen atoms of the…
Recent experiments on trilayer transition-metal dichalcogenide heterostructures have revealed the rich behavior of dipolar excitons. Motivated by these experimental observations, we investigate the collective dynamics of planar quantum…
Astrophysical fluids under the influence of magnetic fields are often subjected to single-fluid or two-fluid approximations. In the case of weakly ionized plasmas however, this can be inappropriate due to distinct responses from the…
The properties of a hard-sphere fluid in contact with hard spherical and cylindrical walls are studied. Rosenfeld's density functional theory (DFT) is applied to determine the density profile and surface tension $\gamma$ for wide ranges of…
A systematic investigation on vapor-liquid equilibria (VLE) of dipolar and quadrupolar fluids is carried out by molecular simulation to develop a new Helmholtz energy contribution for equations of state (EOS). Twelve two-center…
We study the effects of long-range electrostatic interactions on the thermal fluctuations of free-standing crystalline membranes exhibiting spontaneous electric polarization directed at each point along the local normal to the surface. We…