Related papers: Pressure Correction for Solvation Theories
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
A new approach to vacuum decay in quantum field theory, based on a simple variational formulation in field space using a tunneling potential, is ideally suited to study the effects of gravity on such decays. The method allows to prove in…
Nucleation in supersaturated vapor is investigated with two series of molecular dynamics simulations in the canonical ensemble. The applied methods are: (a) analysis of critical nuclei at moderate supersaturations by simulating equilibria…
Understanding how bubbles influence the efficiency of water electrolysis is crucial to achieve economically competitive hydrogen, generated by renewable energy sources, such as wind and solar power. Water electrolysis is typically performed…
Attempts to construct a low-temperature version of the fluid/gravity correspondence have faced obstacles manifested in the form of logarithmic terms in the frequency, $\log(\omega)$, leading to non-local in time constitutive relations for…
The wetting of a charged wedge-like wall by an electrolyte solution is investigated by means of classical density functional theory. As in other studies on wedge wetting, this geometry is considered as the most simple deviation from a…
Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has enabled efficient quantum-mechanical calculations which…
We propose a new model for estimating the free energy of forming a molecular cavity in a solvent, by assuming this energy is dominated by the electrostatic energy associated with creating the static (interface) potential inside the cavity.…
We report here how the hydration of complex surfaces can be efficiently studied thanks to recent advances in classical molecular density functional theory. This is illustrated on the example of the pyrophylite clay. After presenting the…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
The traditional fluid perturbation theory is improved by taking electronic excitations and ionizations into account, in the framework of average ion spheres. It is applied to calculate the equation of state for fluid Xenon, which turns out…
We provide a consistent statistical-mechanical treatment for describing the thermodynamics and the structure of fluids embedded in the hyperbolic plane. In particular, we derive a generalization of the virial equation relating the bulk…
Comparison of heavy-ion experiments to fluid dynamics simulations requires the conversion of the fluid to particles. Extending the approach in Molnar & Wolff, PRC 95, 024903 (2017), this work presents self-consistent bulk viscous…
The equations of state at room temperature as well as the energies of crystal structures up to pressures exceeding 100 GPa are calculated for Na and K . It is shown that the allowance for generalized gradient corrections (GGA) in the…
A simple kinetic model, which is presumably minimum, for the phase transition of the van der Waals fluid is presented. In the model, intermolecular collisions for a dense gas has not been treated faithfully. Instead, the expected…
Calculating liquid energy and heat capacity in general form is an open problem in condensed matter physics. We develop a recent approach to liquids from the solid state by accounting for the contribution of anharmonicity and thermal…
An accurate description of a columnar liquid crystal of hard disks at high packing fractions is presented using an improved free-volume theory. It is shown that the orientational entropy of the disks in the one-dimensional fluid direction…
We show that for a range of strongly coupled theories with a first order phase transition, the domain wall or bubble velocity can be expressed in a simple way in terms of a perfect fluid hydrodynamic formula, and thus in terms of the…
A sponge subjected to an increase of the outside fluid pressure expands its volume but nearly mantains its true density and thus gives way to an increase of the interstitial volume. This behaviour, not yet properly described by solid-fluid…
The first principles approaches, density functional theory (DFT) and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen (H) bonding in ambient and high pressure phases of ice. At…