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Aims. This work presents a new hydrodynamical algorithm to study astrophysical detonations. A prime motivation of this development is the description of a carbon detonation in conditions relevant to superbursts, which are thought to result…
Density-driven convection enhances the carbon dissolution rate, which is significant for the geological carbon storage. This process will also influence the spatiotemporal pH and carbon concentrations of the underground fluid. To illuminate…
We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 C) under normal pressure. Using a spherically curved Ge crystal an energy…
We have developed a one-dimensional thermochemical kinetics and diffusion model for Jupiter's atmosphere that accurately describes the transition from the thermochemical regime in the deep troposphere (where chemical equilibrium is…
For a dense and strongly interacting system, such as a nucleus or a strongly-coupled quark-gluon plasma, the foundation of hydrodynamics can be better found in the quantum description of constituents moving in the strong mean fields…
We present two methods for computing the dynamic structure factor for warm dense hydrogen without invoking either the Born-Oppenheimer approximation or the Chihara decomposition, by employing a wave-packet description that resolves the…
Electronic structure theory provides a foundation for understanding chemical transformations and processes in complex chemical environments. Our work is focused on the NWChemEx project that has selected two interrelated science challenges…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
Knowledge of the underlying mechanisms of multiphase flow dynamics in porous media is crucial for optimizing subsurface engineering applications like geological carbon sequestration. However, studying the micro-mechanisms of multiphase…
We present results from ab initio simulations of liquid water-hydrogen mixtures in the range from 2 to 70 GPa and from 1000 to 6000 K, covering conditions in the interiors of ice giant planets and parts of the outer envelope of gas giant…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
A generic approach is proposed for the estimation of advanced biocrudes properties from liquefied biomass and the enthalpy of formation of biomass feedstocks applicable to the modeling of biomass conversion processes where the exact…
We describe DEVA, a multistep AP3M-like-SPH code particularly designed to study galaxy formation and evolution in connection with the global cosmological model. This code uses a formulation of SPH equations which ensures both energy and…
Constructing an accurate atomistic model for the high-pressure phases of tin (Sn) is challenging because properties of Sn are sensitive to pressures. We develop machine-learning-based deep potentials for Sn with pressures ranging from 0 to…
Hydrodynamical cosmological simulations are a powerful tool for accurately predicting the properties of the intergalactic medium (IGM) and for producing mock skies that can be compared against observational data. However, the need to…
Many important processes affecting the Earth's climate are determined by the physical properties of seawater. Desalination of seawater is a significant source of drinking wate.Since the physical properties of seawater governing these…
Ocean dynamics are often sidelined in exoplanet climate studies due to the high computational cost of fully coupled atmosphere-ocean general circulation models (GCMs). However, ocean heat transport (OHT) can play a critical role in shaping…
CO2+H2 greenhouse warming has recently emerged as a promising scenario to sufficiently warm the early martian surface to allow the formation of valley networks and lakes. Here we present numerical 3-D global climate simulations of the early…
The long-term temperature response to a given change in CO2 forcing, or Earth-system sensitivity (ESS), is a key parameter quantifying our understanding about the relationship between changes in Earth's radiative forcing and the resulting…
We compare two state-of-the-art numerical codes to study the overall accuracy in modeling the intergalactic medium and reproducing Lyman-$\alpha$ forest observables for DESI and high-resolution data sets. The codes employ different…