Related papers: Dielectric properties of the pore solution in ceme…
Negative activation volumes for dielectric relaxation are rarely reported in solid state physics and are limited to atomic scale processes. Broadband Dielectric Spectroscopy on heterogeneous systems, such as polycrystalline calcite and…
In this paper, we investigate the consequences of ion association, coupled with the considerations of finite size effects and orientational ordering of Bjerrum pairs as well as ions and water molecules, on electric double layer near charged…
Pore space characteristics of biochars may vary depending on the used raw material and processing technology. Pore structure has significant effects on the water retention properties of biochar amended soils. In this work, several biochars…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…
We study water adsorption-induced deformation of a monolithic, mesoporous silicon membrane traversed by independent channels of $\sim$8 nm diameter. We focus on the elastic constant associated with the Laplace pressure-induced deformation…
We study theoretically the influence of the underlying domain microstructure on the electromechanical properties of ferroelectrics. Our calculations are based on a continuum approach that incorporates the long-range elastic and…
We study the variation of the dielectric response of ionic aqueous solutions as function of their ionic strength. The effect of salt on the dielectric constant appears through the coupling between ions and dipolar water molecules. On a…
The electronic structure and dielectric properties of the diamond, body centered cubic diamond (bc8), and hexagonal diamond (lonsdaleite) phases of carbon are computed using density functional theory and many-body perturbation theory with…
A detailed knowledge of the dielectric properties of food materials is vital to any electromagnetic-based treatments, ranging from reheating meals in a domestic microwave oven through to sterilization processes. The uniformity and rate of…
In this article, we motivate the detailed comparison of the physical properties of individual configurations of a ferroelectric solid solution as a means toward developing first principles models for these systems. We compare energies,…
The dielectric constant, which defines the polarization of the media, is a key quantity in condensed matter. It determines several electronic and optoelectronic properties important for a plethora of modern technologies from computer memory…
Membranes consist of pores and the walls of these pores are often charged. In contact with an aqueous solution, the pores fill with water and ions migrate from solution into the pores until chemical equilibrium is reached. The distribution…
The ground state of an electrorheological (ER) fluid has been studied based on our recently proposed dipole-induced dipole (DID) model. We obtained an analytic expression of the interaction between chains of particles which are of the same…
We present LayerPCM, an extension of the polarizable-continuum model coupled to real-time time-dependent density-functional theory for an efficient and accurate description of the electrostatic interactions between molecules and…
Two-dimensional (2D) materials are increasingly being used as active components in nanoscale devices. Many interesting properties of 2D materials stem from the reduced and highly non-local electronic screening in two dimensions. While…
We simulate the effects of diagenesis, cementation and compaction on the elastic properties of shales and sandstones with four different petro-elastical theories and a basin-evolution model, based on constant heating and sedimentation…
We investigate the effect of pressure, temperature and acidity on the composition of water-rich carbon-bearing fluids at thermodynamic conditions that correspond to the Earth's deep Crust and Upper Mantle. Our first-principles molecular…
The alteration of the dielectric membrane properties by membrane engineering techniques such as carbon nanotube (CNT) coating opens the way to novel molecular transport strategies for biosensing purposes. In this article, we predict a…
Based on a microscopic model of nonequilibrium carrier generation in a leaky dielectric, we analytically derive hysteresis loops for the dielectric response of non-polar, non-ferroelectric materials. We demonstrate how complex dielectric…