Related papers: Chemistry Across Multiple Phases (CAMP) version 1.…
Accurate prediction of the physicochemical properties of molecular mixtures using graph neural networks remains a significant challenge, as it requires simultaneous embedding of intramolecular interactions while accounting for mixture…
AIM: We have recently developed a microscopic Monte Carlo approach to study surface chemistry on interstellar grains and the morphology of ice mantles. The method is designed to eliminate the problems inherent in the rate-equation formalism…
Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address chemical phenomena in complex molecular environments. Whereas this modeling approach can cope with a large system size at moderate computational costs, the…
This work presents a fully coupled combustor turbine simulation framework applied to the MYTHOS aeroengine, developed within the Horizon Europe project MYTHOS, aimed at assessing the impact of Sustainable Aviation Fuels (SAFs) and hydrogen…
A stable added-mass partitioned (AMP) algorithm is developed for fluid-structure interaction (FSI) problems involving viscous incompressible flow and compressible elastic-solids. The AMP scheme remains stable and second-order accurate even…
Elastic contact in hydrodynamic environments is a complex multiphysics phenomenon and can be found in applications ranging from engineering to biological systems. Understanding the intricacies of this coupled problem requires the…
Phase separation is the thermodynamic process that explains how droplets form in multicomponent fluids. These droplets can provide controlled compartments to localize chemical reactions, and reactions can also affect the droplets' dynamics.…
This paper introduces a new platform to accelerate the modeling of complex aerothermochemical interactions in new turbomachines, turbo-reactors, to decarbonise chemical processes. While previous work has aerothermally demonstrated the…
We develop a unified continuum modeling framework for viscous fluids and hyperelastic solids using the Gibbs free energy as the thermodynamic potential. This framework naturally leads to a pressure primitive variable formulation for the…
MFC is an open-source tool for solving multi-component, multi-phase, and bubbly compressible flows. It is capable of efficiently solving a wide range of flows, including droplet atomization, shock-bubble interaction, and gas bubble…
Multiphase gas -- ranging from cold molecular clouds ($\lesssim 100\,$K) to hot, diffuse plasma ($\gtrsim 10^6\,$K) is a defining feature of the interstellar, circumgalactic, intracluster, and intergalactic media. Accurately simulating its…
A scattering model is developed for ultracold molecular collisions, which allows inelastic processes, chemical reactions, and complex formation to be treated in a unified way. All these scattering processes and various combinations of them…
Recent progress of deep generative models in the vision and language domain has stimulated significant interest in more structured data generation such as molecules. However, beyond generating new random molecules, efficient exploration and…
In the present work, we propose a consistent and conservative model for multiphase and multicomponent incompressible flows, where there can be arbitrary numbers of phases and components. Each phase has a background fluid called the pure…
Aerosol injectors applied in single-particle diffractive imaging experiments demonstrated their potential in efficiently delivering nanoparticles with high density. Continuous optimization of injector design is crucial for achieving…
The following paper presents two simulation strategies for compressible two-phase or multicomponent flows. One is a full non-equilibrium model in which the pressure and velocity are driven towards the equilibrium at interfaces by numerical…
The sustainable production of many bulk chemicals relies on heterogeneous catalysis. The rational design or improvement of the required catalysts critically depends on insights into the underlying mechanisms at the atomic scale. In recent…
The phase behavior is investigated for systems composed of a large number of macromolecular components N, with N greater or equal to 2. Liquid-liquid phase separation is modelled using a virial expansion up to the second order of the…
Chemical potential of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, cannot satisfy a constant chemical potential…
In chemical analysis made by laboratories one has the problem of determining the concentration of a chemical element in a sample. In order to tackle this problem the guide EURACHEM/CITAC recommends the application of the linear calibration…