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We show systematically that a steady-state ensemble of mesoscopic inclusions of a solute-rich fluid can emerge in liquid solutions well outside the region of stability of the solute-rich phase. Unanticipated by conventional treatments, this…
By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better,…
Phase separations in strongly coupled fine particles in plasmas are discussed and two-component mixtures are simulated by molecular dynamics with the background plasma being treated as continuum. The system size of laboratory experiments is…
Despite its relevance in numerous natural and industrial processes, the solubility of molecular oxygen has never been directly measured in capillary condensed liquid water. In this article, we measure oxygen solubility in liquid water…
In this paper, we investigate the use of a mass lumped fully explicit time stepping scheme for the discretisation of the wave equation with underlying material parameters that vary at arbitrarily fine scales. We combine the leapfrog scheme…
Electro-sorption (ES) is a research frontier in electrochemical separation, with proven potential applications in desalination, wastewater treatment, and selective resource extraction. However, due to the limited adsorption capacity of film…
An implicit finite difference method with non-uniform timesteps for solving the fractional diffusion equation in the Caputo form is proposed. The method allows one to build adaptive methods where the size of the timesteps is adjusted to the…
We reconsider an old idea: a three-stage compound cryopump for use in fusion reactors such as DEMO. The helium "ash" is adsorbed on a 4.5 K charcoal-coated surface, while deuterium and tritium are adsorbed at 15-22 K on a second…
We have designed and constructed an experimental system to study gas bubble growth in slightly supersatu- rated liquids. This is achieved by working with carbon dioxide dissolved in water, pressurized at a maximum of 1 MPa and applying a…
An implementation of a complex solver for the solution of the response equations required to compute the complex response functions of damped response theory is presented for the resolution-of-identity (RI) coupled-cluster singles and…
Phase separation and a tendency to form inhomogeneous structures seems to be a generic property of systems with strongly correlated electrons. After shortly summarising the existing theoretical results in this direction, I concentrate on…
Entropy scaling is a powerful technique that has been used for predicting transport properties of pure components over a wide range of states. However, modeling mixture diffusion coefficients by entropy scaling is an unresolved task. We…
We introduce a new iterative method for computing solutions of elliptic equations with random rapidly oscillating coefficients. Similarly to a multigrid method, each step of the iteration involves different computations meant to address…
We propose a method of transformation from a force curve obtained with a surface force apparatus (SFA) to a density distribution of a liquid near a surface. The method is based on the statistical mechanics of liquids. As a first step, we…
Liquid-liquid phase separation has emerged as a fundamental mechanism underlying intracellular organization, with evidence for it being reported in numerous different systems. However, there is a growing concern regarding the lack of…
Anomalous diffusion in liquids and the solid-liquid phase transition (melting) are studied in two-dimensional Yukawa systems. The self-intermediate scattering function (self-ISF), calculated from simulation data, exhibits a temporal decay,…
We demonstrate the spatial separation of the prototypical indole(H2O) clusters from the various species present in the supersonic expansion of mixtures of indole and water. The major molecular constituents of the resulting molecular beam…
Molecular segregation in methanol-water mixtures is studied across a wide concentration range as a function of temperature and pressure. Cluster distributions obtained from both neutron diffraction and molecular dynamics simulations point…
Multiple equilibrium states arise in many physical systems, including various types of liquid crystal structures. Having the ability to reliably compute such states enables more accurate physical analysis and understanding of experimental…
In this paper, we construct a combined multiscale finite element method (MsFEM) using the Local Orthogonal Decomposition (LOD) technique to solve the multiscale problems which may have singularities in some special portions of the…