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The aging of a charged colloidal system has been studied by Small Angle X-rays Scattering, in the exchanged momentum range Q=0.03 - 5 nm-1, and by Dynamic Light Scattering, at different clay concentrations (Cw =0.6 % - 2.8 %). The static…
Phase diagram of a two-dimensional system with a potential which stabilizes Kagome lattice is calculated. It is shown that this system demonstrate a set of crystalline and the regions of stability of these phases are calculated. The…
We present a study of the local structure of high pressure hydrogen around the liquid-liquid transition line based on results from the Coupled Electron-Ion Monte Carlo method. We report results for the Equation of State, for the radial…
We present extensive molecular dynamics (MD) simulations investigating numerous candidate crystal structures for hydrogen in conditions around the present experimental frontier (400GPa). Spontaneous phase transitions in the simulations…
A novel phase-flip model is proposed for thermodynamically consistent and computationally efficient description of spallation and cavitation in pure liquids within the framework of ideal hydrodynamics. Aiming at ultra-fast dynamic loads,…
Dynamic structuring of water is a key player in a large class of processes underlying biochemical and technological developments today, the latter often involving electric fields. However, the anisotropic coupling between the water…
The dynamical structure factor of a Coulomb crystal of ions is calculated at arbitrary temperature below the melting point taking into account multi-phonon processes in the harmonic approximation. In a strongly coupled Coulomb ion liquid,…
Crucial to gaining control over crystallisation in multicomponent materials or accurately modelling rheological behaviour of magma flows is to understand the mechanisms by which crystal nuclei form. The microscopic nature of such nuclei,…
Mode coupling theory (MCT) has been successful in explaining the observed sequence of time relaxations in dense fluids. Previous expositions of this theory showing this sequence have required the existence of an ideal glass transition…
The solvation of Al and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate aluminum ion formed a stable complex in the finite temperature cluster simulation of…
Structural, dynamical, bonding, and electronic properties of water molecules around a soluted methane molecule are studied from first principles. The results are compatible with experiments and qualitatively support the conclusions of…
Multiple relaxation channels often arise in the dynamics of liquids where the momentum current associated to the particle-conservation law splits into distinct contributions. Examples are strongly confined liquids for which the currents in…
The equilibrium phase diagram of a 1:1 symmetrical mixture composed of oppositely charged colloids is calculated using Monte Carlo simulations. We model the system by the DLVO effective interaction potential. The phase diagram is similar to…
Aqueous metal corrosion is a major economic concern in modern society. A phenomenon that has puzzled generations of scientists in this field is the so-called anomalous hydrogen evolution: the violent dissolution of magnesium under…
At room temperature, the quantum contribution to the kinetic energy of a water molecule exceeds the classical contribution by an order of magnitude. The quantum kinetic energy (QKE) of a water molecule is modulated by its local chemical…
A consistent and conservative Phase-Field method, including both the model and scheme, is developed for multiphase flows with an arbitrary number of immiscible and incompressible fluid phases. The consistency of mass conservation and the…
We develop a thermodynamic description of particles held at a fixed surface potential. This system is of particular interest in view of the continuing controversy over the possibility of a fluid-fluid phase separation in aqueous colloidal…
Square water takes into account the directionality of hydrogen bonds. The model is reviewed and its properties as a solvent for apolar particles are studied through Monte Carlo simulations. Specific heat measurements are used to identify…
Studies of the thermodynamics of complex coacervation of pairs of symmetric, strongly ionizable, oppositely charged polyelectrolyte chains are abundant. To generalize such understanding to asymmetric chain lengths and variable ionizability…
Molecular clouds typically consist of 3/4 H2, 1/4 He and traces of heavier elements. In an earlier work we showed that at very low temperatures and high densities, H2 can be in a phase transition leading to the formation of ice clumps as…