Related papers: Dipolar correlations in structured solvents under …
A model of the Bose-Einstein condensate (BEC) of dipolar atoms, confined in a combination of a cigar-shaped trap and optical lattice acting in the axial direction, is studied in the framework of the one-dimensional (1D) nonpolynomial…
For binary solvent mixtures composed of ions and two kinds of polar solvents, electric double layer near a charged object is strongly affected by not only the binary solvent composition but also nature of solvents such as volume and dipole…
When a film of a liquid suspension of nanoparticles or a polymer solution is deposited on a surface, it may dewet from the surface and as the solvent evaporates the solute particles/polymer can be deposited on the surface in regular line…
The role of dielectric screening of electron-hole interaction in van der Waals heterostructures is theoretically investigated. A comparison between models available in the literature for describing these interactions is made and the…
We present a simulation method to study electrolyte solutions in a dielectric slab geometry using a modified 3D Ewald summation. The method is fast and easy to implement, allowing us to rapidly resum an infinite series of image charges. In…
A critical advantage of electrostatic assemblies over covalent and crystalline bound materials is that associated structures can be disassembled into their original constituents. Nanoscale devices designed for the controlled release of…
We study, using Density Functional theory and Monte Carlo simulations, aqueous electrolyte solutions between charged infinite planar surfaces, in a contact with a bulk salt reservoir. In agreement with recent experimental observations [Z.…
The properties of nanoconfined fluids can be strikingly different from those of bulk liquids. A basic unanswered question is whether the equilibrium and dynamic consequences of confinement are related to each other in a simple way. We study…
The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…
Hydrogen bonding plays a crucial role in biology and technology, yet it remains poorly understood and quantified despite its fundamental importance. Traditional models, which describe hydrogen bonds as electrostatic interactions between…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
Recently, a logarithmic decrease of conductivity has been observed in topological insulators at low temperatures, implying a tendency of localization of surface electrons. Here, we report quantum transport experiments on the topological…
The electric dipole moments of $(H_{2}O)_{n}DCl$ ($n=3-9$) clusters have been measured by the beam deflection method. Reflecting the (dynamical) charge distribution within the system, the dipole moment contributes information about the…
We study mutual alignment and interactions between colloidal particles of dissimilar shapes and dimensions when dispersed in a nematic host fluid. Convex pentagonal and concave starfruit-shaped nanoprisms and microspheres induce dipolar or…
We study the effective anisotropy induced in thin nanomagnets by the nonlocal demagnetization field (dipole-dipole interaction). Assuming a magnetization independent of the thickness coordinate, we reduce the energy to an inhomogeneneous…
A previously developed approach for the numerical treatment of two particles that are confined in a finite optical-lattice potential and interact via an arbitrary isotropic interaction potential has been extended to incorporate an…
Complex oxide heterointerfaces and van der Waals heterostructures present two versatile but intrinsically different platforms for exploring emergent quantum phenomena and designing new functionalities. The rich opportunity offered by the…
We use Metropolis Monte Carlo and umbrella sampling to calculate the free energies of interaction of two methane molecules and their charged derivatives in cylindrical water-filled pores. Confinement strongly alters the interactions between…
Nanoscopic pores are used in various systems to attract nanoparticles. In general the behaviour is a result of two types of interactions: the material specific affinity and the solvent-mediated influence also called the depletion force. The…
We present a recently developed one-dimensional dipole lattice model that accurately captures the key properties of water in narrow nanopores. For this model, we derive three equivalent representations of the Hamiltonian that together yield…