Related papers: Enhancing the predictive capabilities for high P/T…
A thermodynamically consistent particle-based model for fluid dynamics with continuous velocities and a non-ideal equation of state is presented. Excluded volume interactions are modeled by means of biased stochastic multiparticle…
The thermodynamics of pairing phase-transition in nuclei is studied in the canonical ensemble and treating the pairing correlations in a finite-temperature variation after projection BCS approach (FT-VAP). Due to the restoration of particle…
Emergent hydrodynamics (EHD) bridges short-time unitarity with late-time thermodynamics, universal transport phenomena characterize the manner and speed of transport and thermalization. Typical non-integrable systems with few conserved…
We propose a thermodynamically consistent phase-field model for the flow of a mixture of two different viscous incompressible fluids of equal density in a bounded domain. We prove the well-posedness of local-in-time strong solutions by…
Searching for ambient-pressure conventional superconductors with critical temperatures (TC) higher than 40 K is a key challenge in the field of high-temperature superconductivity, mainly due to lack of efficient and effective models to…
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…
In the paper, we study the thermodynamic and electromagnetic properties of the Penson-Kolb (PK) model, i.e., the tight-binding model for fermionic particles with the pair-hopping interaction $J$. We focus on the case of repulsive $J$ (i.e.,…
A numerical investigation of flat fan sprays is conducted via Direct Numerical Simulations (DNS). Diverging liquid sheets are generated using tailored initial velocity profiles, where the opening angle serves as an explicit control…
This paper focuses on solving coupled problems of lumped parameter models. Such problems are of interest for the simulation of severe accidents in nuclear reactors~: these coarse-grained models allow for fast calculations for statistical…
A thermodynamically consistent phase-field model is introduced for simulating multicellular deformation, and aggregation under flow conditions. In particular, a Lennard-Jones type potential is proposed under the phase-field framework for…
We present a modular and thermodynamically consistent modeling framework for simulating steady-state and transient behavior in fixed-bed reactors. Accurate simulation of dynamic reactor behavior is essential for enabling flexible operation…
In this paper we formulate and analyze an elementary model for the propagation of advancing autoignition fronts in reactive co-flow fuel/oxidizer jets injected into an aqueous environment at high pressure. This work is motivated by the…
Many popular methods for the calculation of chemical potentials rely on the insertion of test particles into the target system. In the case of liquids and liquid mixtures, this procedure increases in difficulty upon increasing density or…
Using ab initio thermodynamics, the stability of a wide range of hydrocarbon adsorbates under various chemical vapor deposition (CVD) conditions (temperature, methane and hydrogen pressures) used in experimental graphene growth protocols at…
The study investigates detonations with multiple quasi-steady velocities that have been observed in the past in systems with multi-peaked thermicity, using Fickett's detonation analogue. A steady state analysis of the travelling wave…
Dense particle suspensions are promising candidates for next-generation Concentrated Solar Power (CSP) receivers, enabling operating temperatures above 800 degrees C. However, accurate modeling of the rheological behavior of granular flows…
Modern diesel engines temporarily use a very late post-injection in the combustion cycle to either generate heat for a diesel particulate filter regeneration or purge a lean NOx trap. In some configurations, unburned fuel is left at the…
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…
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…
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…