Related papers: Stability of K-montmorillonite hydrates: Hybrid MC…
Classic simulations are used to study interlayer structure, swelling curves, and stability of Ca-montmorillonite hydrates. For this purpose, NPzzT$ and MuPzzT ensembles are sampled for ground level and given burial conditions. For ground…
Na-montmorillonite hydrates in presence of ethane molecules are studied by means of hybrid Monte Carlo simulations in the NPzzT and MuPzzT ensembles. The NPzzT ensemble allows us to study the interlaminar distance as a function of water and…
The possible importance of oxide formation for the catalytic activity of transition metals in heterogenous oxidation catalysis has evoked a lively discussion over the recent years. On the more noble transition metals (like Pd, Pt or Ag) the…
This article is a continuation of the past three papers, arXiv:1711.04976 (2017), arXiv:1809.04291 (2018), and arXiv:2006.09673v2 (2020), in which configurations of the molecules around a vacancy in solid CO2 with the Pa3 structure (phase…
Molecular dynamics simulations using classical force fields were carried out to study energetic and structural properties of rotationally disordered clay mineral-water-CO2 systems at pressure and temperature relevant to geological carbon…
We investigate the first layer of helium adsorbed on graphite with path-integral Monte Carlo, examining the role of substrate corrugations on the phase diagram. When no corrugations are present, the equilibrium state of the system is a…
In this work, the univariant two-phase coexistence line of the hydrate of tetrahydrofuran (THF) is determined from 100 to 1000 bar by molecular dynamics simulations. The study is carried out by putting in contact a THF hydrate phase with a…
We introduce a novel method that combines the accuracy of Quantum Monte Carlo simulations with ab-initio Molecular Dynamics, in the spirit of Car-Parrinello. This method is then used for investigating the structure of a two-dimensional…
Solid helium (3He and 4He) in the hcp and fcc phases has been studied by path-integral Monte Carlo. Simulations were carried out in the isothermal-isobaric (NPT) ensemble at pressures up to 52 GPa. This allows one to study the temperature…
In this article we consider the stability threshold of the 2D magnetohydrodynamics (MHD) equations near a combination of Couette flow and large constant magnetic field. We study the partial dissipation regime with full viscous and only…
Continuum Monte-Carlo simulations at constant pressure are performed on short chain molecules at surfaces. The rodlike chains, consisting of seven effective monomers, are attached at one end to a flat twodimensional substrate. It is found…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
A concentration-saturated helium mixture at the melting pressure consists of two liquid phases and one or two solid phases. The equilibrium system is univariant, whose properties depend uniquely on temperature. Four coexisting phases can…
We investigate the three-phase coexistence line of ethane (C$_2$H$_6$) hydrate through molecular dynamics simulations using the direct coexistence approach. In this framework, C$_2$H$_6$ sI hydrate, aqueous, and pure guest phases are…
Carbon dioxide (CO2) hydrates hold promising applications in capturing and separating CO2 for climate change mitigation. Understanding their behavior at the molecular level is therefore essential, and computer simulations have become…
A magnetohydrodynamic (MHD) shock front can be unstable to the corrugation instability, which causes a perturbed shock front to become increasingly corrugated with time. An ideal MHD parallel shock (where the velocity and magnetic fields…
Multiphase Gibbs ensemble Monte Carlo simulations were carried out to compute the free energy of swelling for Na-montmorillonite and Na-beidellite interacting with CO2 and H2O at pressure and temperature conditions relevant for geological…
We demonstrate levitation and three-dimensionally stable trapping of a wide variety of particles in a vacuum chamber through the use of the thermophoretic force in the presence of a strong temperature gradient. Typical sizes of the trapped…
The ground-state properties of spin-polarized tritium T$\downarrow$ at zero temperature are obtained by means of diffusion Monte Carlo calculations. Using an accurate {\em ab initio} T$\downarrow$-T$\downarrow$ interatomic potential we have…
Using numerical MHD simulations, we have studied the evolution of the magnetorotational instability in stratified accretion disks in which the ionization fraction (and therefore resistivity) varies substantially with height. This model is…