Related papers: Electronic, dielectric and optical properties of t…
Recent experiments have shown that the out-of-plane dielectric constant of water confined in nanoslits of graphite and hexagonal boron nitride (hBN) is vanishingly small. Despite extensive effort based mainly on classical force-field…
The structure of polar liquids and electrolytic solutions, such as water and aqueous electrolytes, at interfaces underlies numerous phenomena in physics, chemistry, biology, and engineering. In this work, we develop a continuum theory that…
Ice Ih has been studied by path-integral molecular dynamics simulations, using the effective q-TIP4P/F potential model for flexible water. This has allowed us to analyze finite-temperature quantum effects in this solid phase from 25 to 300…
We studied dielectric properties of nano-sized liquid water samples confined in polymerized silicates MCM-41 characterized by the porous sizes \sim 3-10nm. We report the direct measurements of the dielectric constant by the dielectric…
The article studies the different physical, vibrational, nonlinear optical, and thermodynamical properties of higher homologs 5O.m (m = 14,16) liquid crystalline compounds using density functional theory. The optimized structure of 5O.m (m=…
Sea ice is highly complex due to the inhomogeneity of the physical properties (e.g. temperature and salinity) as well as the permeability and mixture of water and a matrix of sea ice and/or sea ice crystals. Such complexity has proven…
We study a two-dimensional fluid of dipolar hard disks by Monte Carlo simulations in a square with periodic boundary conditions and on the surface of a sphere. The theory of the dielectric constant and the asymptotic behaviour of the…
Recent probing of H2O-D2O mixtures by various means (neutron deep-inelastic scattering, Raman absorption, electrical H+/D+ conductivity) revealed an unexpected dependence of the relevant physical quantities on the isotopic composition of…
We present a systematic study of dilute three-dimensional dipolar Bose gas employing a finite temperature perturbation theory (beyond the mean field). We analyze in particular the behavior of the anomalous density, we find that this…
We study the quasiparticle properties of a dipolar impurity immersed in a two-dimensional dipolar bath. We use the ab-initio Diffusion Monte Carlo technique to determine the polaron energy, effective mass and quasiparticle residue. We find…
We investigated the effect of time-dependent ice growth on dust grains on the opacity and hence on the dust temperature in a collapsing molecular cloud core, with the aim of quantifying the effect of the dust temperature variations on ice…
Two-dimensional polar liquid crystals have been discovered recently in monolayers of anisotropic molecules. Here, we provide a systematic theoretical description of liquid-crystalline phases for polar particles in two spatial dimensions.…
Two-dimensional numerical simulations of an accretion flow in a close binary system are performed by solving the Euler equations with radiative transfer. In the present study, the specific heat ratio is assumed to be constant while…
Molecular dynamics calculations have been performed to study the ultraviolet photodissociation of D2O in an amorphous D2O ice surface at 10-90 K, in order to investigate the influence of isotope effects on the photodesorption processes. As…
Near-infrared-to-visible second harmonic generation from air-stable two-dimensional polar gallium and indium metals is described. The photonic properties of 2D metals - including the largest second-order susceptibilities reported for metals…
We investigate the large-scale structure of amorphous ices and transitions between their different forms by quantifying their large-scale density fluctuations. Specifically, we simulate the isothermal compression of low-density amorphous…
DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…
Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been the subject of sustained research interest due to their extraordinary electronic and optical properties. They also exhibit a wide range of structural phases because of…
A computational approach combining dispersion-corrected density functional theory (DFT) and classical molecular dynamics is employed to characterize the geometrical and thermo-mechanical properties of a recently proposed 2D transition metal…
The chemical potential u of an electron system is a fundamental property of a solid. A precise measurement of u plays a crucial role in understanding the electron interaction and quantum states of matter. However, thermodynamics…