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Collective motion in fish schools exemplifies emergent self-organization in active matter systems, yet computational tools for simulating and analyzing these dynamics remain fragmented across research groups. We present dewi-kadita, an…
Transition intensities for small molecules such as water and CO$_2$ can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high accuracy ab…
Demixing properties of planetary major constituents influence the interior structure and evolution of planets. Comparing experimental and computational data on the miscibility of hydrogen and water to adiabatic profiles suggests phase…
The thermodynamics of point defects is crucial for determining the functional properties of materials. Defect stability is typically assessed using grand-canonical defect formation energy, which requires deducing the equilibrium chemical…
Recent research shows that liquids and dense supercritical fluids support high frequency shear waves. Here, we proposed a general heat capacity model of supercritical fluids using the latest theoretical findings (the liquid phonon theory).…
Designing metal hydrides for hydrogen storage remains a longstanding challenge due to the vast compositional space and complex structure-property relationships. Herein, for the first time, we present physically interpretable models for…
Icy ocean worlds attract significant interest for their astrobiological potential due to subsurface oceans, organics, and chemical energy sources. We quantify thermodynamic viability of metabolism-relevant reactions at pressure-temperature…
We report the temperature, pressure and composition dependence of some basic properties of model liquid water-methanol mixtures. For this purpose the isobaric-isothermal molecular dynamics computer simulations are employed. Our principal…
To simulate the interaction of cosmic rays with the Earth atmosphere requires highly complex computational resources and several statistical techniques have been developed to simplify those calculations. It is common to implement the…
In this paper, we propose an energy decomposition method combined with an HLL Riemann solver that includes an additional dissipation term in the energy equation to improve the numerical stability of the fully implicit, time-evolving coronal…
This study presents a geometric deep learning framework for predicting cold spray particle impact responses using finite element simulation data. A parametric dataset was generated through automated Abaqus simulations spanning a systematic…
Using ab initio molecular dynamics simulations, we calculate the physical properties of MgO at conditions extending from the ones encountered in the Earth mantle up to the ones anticipated in giant planet interiors such as Jupiter. We pay…
A self-consistent thermodynamic model of metallic system is presented. The expression for the Gibbs energy is derived, which incorporates elastic (static) energy, vibrational energy within the Debye model, and electronic part in Hartee-Fock…
We investigate the temperature dependence of thermodynamic (density, isobaric heat capacity), dynamical (self-diffusion coefficient, shear viscosity), and dielectric properties of several water models, the commonly employed TIP3P water…
Physics-guided machine learning (PGML) has become a prevalent approach in studying scientific systems due to its ability to integrate scientific theories for enhancing machine learning (ML) models. However, most PGML approaches are tailored…
The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the ReaxFF framework. The formation of a distinct buckled adsorbate…
We develop a 1+1 dimensional hydrodynamical model for central heavy-ion collisions at ultrarelativistic energies. Deviations from Bjorken's scaling are taken into account by implementing finite-size profiles for the initial energy density.…
Solid-state hydrogen storage materials are promising candidates for safe and compact hydrogen storage; however, data-driven discovery in this field remains limited by the availability of large-scale, well-curated datasets. Here, we present…
The effective interaction between two planar walls immersed in a fluid is investigated by use of Density Functional Theory in the super-critical region of the phase diagram. A hard core Yukawa model of fluid is studied with special…
Contrary to the case of solids and gases, where Debye theory and kinetic theory offer a good description for most of the physical properties, a complete theoretical understanding of the vibrational and thermodynamic properties of liquids is…