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Accurate determination of the equation of state of dense hydrogen is essential for understanding gas giants. Currently, there is still no consensus on methods for calculating its entropy, which play a fundamental role and can result in…
We propose a generalized Debye-Huckel model from Poisson-Fermi theory to predict the mean activity coefficient of electrolytes in water-methanol mixtures with arbitrary percentage of methanol from 0 to 100%. The model applies to any number…
Using density functional molecular dynamics simulations, we study the behavior of different hydrogen-oxygen compounds at megabar pressures and several thousands of degrees Kelvin where water has been predicted to occur in superionic form.…
Based on the earlier obtained equations of state for the ternary systems H2O-CO2-CaCl2 and H2O-CO2-NaCl, an equation of state for the four-component fluid system H2O-CO2-NaCl-CaCl2 is derived in terms of the Gibbs excess free energy. A…
Surface runoff shapes planetary landscapes, but global hydrological models often lack the resolution and flexibility to simulate dynamic surface water bodies beyond Earth. Recent studies of Mars have revealed abundant geological and…
An open source two-dimensional (2D) thermal finite element (FE) model of the Directed Energy Deposition (DED) process is developed using the Python-based FEniCS framework. The model incrementally deposits material ahead of the laser focus…
We investigate the effect of pressure, temperature and acidity on the composition of water-rich carbon-bearing fluids at thermodynamic conditions that correspond to the Earth's deep Crust and Upper Mantle. Our first-principles molecular…
We introduce the Deep Post-Hartree-Fock (DeePHF) method, a machine learning based scheme for constructing accurate and transferable models for the ground-state energy of electronic structure problems. DeePHF predicts the energy difference…
A large number of water models exists for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the density maximum or the diffusion coefficient.…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
Water is one of the key chemical elements in planetary structure modelling. Due to its complex phase diagram, equations of state cover often only parts of the pressure - temperature space needed in planetary modelling. We construct an…
As a first step toward a multi-phase equation of state for dense water, we develop a temperature-dependent equation of state for dense water covering the liquid and plasma regimes and extending to the super-ionic and gas regimes. This…
Liquid water exhibits several important anomalous properties in the vicinity of the melting temperature ($T_{\mathrm{m}}$) of ice Ih, including a higher density than ice and a density maximum at 4~$^{\circ}$C. Experimentally, an isotope…
Brown dwarfs are essential targets for understanding planetary and sub-stellar atmospheres across a wide range of thermal and chemical conditions. As surveys continue to probe ever deeper, and as observing capabilities continue to improve,…
{\em Ab initio} techniques based on density functional theory in the projector-augmented-wave implementation are used to calculate the free energy and a range of other thermodynamic properties of liquid iron at high pressures and…
To track rapid changes within our water sector, Global Water Models (GWMs) need to realistically represent hydrologic systems' response patterns - such as baseflow fraction - but are hindered by their limited ability to learn from data.…
Most thermodynamic modeling of hydrogels focused on predicting their final volumes in equilibrium with water, built on Flory's theories for the entropy of mixing and rubber elasticity, and Donnan's equilibrium conditions if polyelectrolyte…
To calculate the solvation of hydrophobic solutes we have developed the method based on the fundamental measure treatment of the density functional theory. This method allows us to carry out calculations of density profiles and the…
Deep eutectic solvents (DESs) have gained attention in recent years as attractive alternatives to traditional solvents. There is a growing number of publications dealing with the thermodynamic modeling of DESs highlighting the importance of…
Hydrogen peroxide plays a key role in many environmental and industrial chemical processes. We performed classical Molecular Dynamics and Continuous Fractional Component Monte Carlo simulations to calculate thermodynamic properties of H2O2…