Related papers: Stability of Ca-montmorillonite hydrates: A comput…
We investigate the stability and coherence properties of one-dimensional exciton-polariton condensates under nonresonant pumping. We model the condensate dynamics using the open-dissipative Gross-Pitaevskii equation. In the case of…
Solvation in 1-ethyl-3-methylmidazolium chloride and in 1-ethyl-3-methylimidazolium hexafluorophosphate near equilibrium is investigated via molecular dynamics computer simulations with diatomic and benzenelike molecules employed as probe…
We present a comparative study of the high-pressure behaviours of the nuclear waste immobilisation materials zirconolite-2M, -4M, -3O, and -3T. The materials are studied under high-pressure conditions using synchrotron powder X-ray…
Failure and fault slip in crystalline rocks is associated with dilation. When pore fluids are present and drainage is insufficient, dilation leads to pore pressure drops, which in turn lead to strengthening of the material. We conducted…
We consider the liquid-vapor type phase transition for fluids confined within spatially periodic external fields. For a fluid in d=3 dimensions, the periodic field induces an additional phase, characterized by large density modulations…
The surface tension, the adsorption, and the depletion thickness of polymers close to a single nonadsorbing colloidal sphere are computed by means of Monte Carlo simulations. We consider polymers under good-solvent conditions and in the…
Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $^\circ$C…
A light-weight "inflatable" tensioned-membrane-structure vacuum container is proposed and its stability is analyzed. The proposed structure consists of a pressurized lobed cylindrical "wall" surrounding a central evacuated space. Stability…
This project aims to study the sedimentation of a surfactant-laden drop in a liquid with particles. A 2D simulation is performed with MATLAB. The interface is captured by the front-tracking method. The local viscosity depends on the local…
A phase-field crystal model based on the density-field approach incorporating high-order interparticle direct correlations is developed to study vapor-liquid-solid coexistence and transitions within a single continuum description.…
Low-frequency axial oscillations (5-50 kHz) stand out as a pervasive feature observed in many types of Hall thrusters. While it is widely recognized that the ionization effects play the central role in this mode, as manifested via the large…
The study combines DFT calculations and CPMD simulations to investigate the structures of phenylalanine-copper (II) ([Phe-Cu]2+) complexes and the micro-solvation processes. ....It is found that the phenylalanine moiety appears to be in the…
Motivated by recent experiments with ultracold polar molecules trapped in deep optical lattices, we study ground-state properties of the long-ranged XXZ model with and without off-diagonal disorder. We map the spin model to a hard-core…
The layered sodium cobalt oxyhydrate superconductor Na0.3CoO2*1.4H2O is shown through X-ray diffraction and thermogravimetric studies to be one of a series of hydrated phases of Na0.3CoO2. Further, it is shown that the material is…
Monte Carlo simulations at constant pressure are performed to study coexistence and interfacial properties of the liquid-solid transition in hard spheres and in colloid-polymer mixtures. The latter system is described as a one-component…
In the lyotropic phase of lipids with excess water, multilamellar tubules (MLTs) grow from defects. A phenomenological model for the stability of MLTs is developed that is universal and independent of the underlying growth mechanisms of…
Montmorillonite-based barriers are key elements of the engineered barrier systems (EBS) in geological disposal facilities (GDF). Their performance at temperatures above 100 {\deg}C is not sufficiently understood to assess the possibility of…
We investigate the melting behavior of calcium oxide (CaO) under extreme conditions, a problem that remains poorly constrained due to experimental limitations despite its relevance for geophysical and technological applications. We develop…
The high frequency collective dynamics of liquid hydrogen fluoride is studied by inelastic x-ray scattering on the coexistence curve at T = 239 K. The comparison with existing molecular dynamics simulations shows the existence of two active…
A discrete multistate kinetic model for water-wire proton transport is constructed and analyzed using Monte-Carlo simulations. The model allows for each water molecule to be in one of three states: oxygen lone pairs pointing leftward,…