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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…
Preferential diffusion plays an important role especially in hydrogen flames. Flame stretch significantly affects the flame structure and induces preferential diffusion. A problematic phenomenon occurring in real combustion devices is…
A molecular dynamics simulation of water confined in a silica pore is performed in order to compare it with recent experimental results on water confined in porous Vycor glass at room temperature. A cylindrical pore of 40 A is created…
Particles at fluid-fluid interfaces have a wide range of important applications in industry, technology and science. Questions remain about what governs adsorption dynamics and inter-particle interactions, and how mixtures -- both of…
Computational fluid dynamics (CFD) is a powerful tool for modeling turbulent flow and is commonly used for urban microclimate simulations. However, traditional CFD methods are computationally intensive, requiring substantial hardware…
State estimation in non-linear models is performed by tracking the posterior distribution recursively. A plethora of algorithms have been proposed for this task. Among them, the Gaussian particle filter uses a weighted set of particles to…
Simple homogeneous shear flows of frictionless, deformable particles are studied by particle simulations at large shear rates and for differently soft, deformable particles. The particle stiffness sets a time-scale that can be used to scale…
A procedure is presented to estimate the diffusion coefficient of a uniform patch of argon gas in a uniform background of helium gas. Molecular Dynamics (MD) simulations of the two gases interacting through the Lennard-Jones potential are…
Optical methods are most convenient to analyze spatially periodic patterns with wavevector $\bm q$ in a thin layer of a nematic liquid crystal. In the standard experimental setup a beam of parallel light with a 'short' wavelength $\lambda…
Understanding porous media properties and their scale dependence have been an active subject of research in the past several decades in hydrology, geosciences and petroleum engineering. The scale dependence of flow in porous media is…
Studies of the transport of wet water vapour are relevant for various areas of human activity, including the construction and production of building materials, mining, agriculture, environmental safety of technological processes, scientific…
The drainage of particulate foams is studied under conditions where the particles are not trapped individually by constrictions of the interstitial pore space. The drainage velocity decreases continuously as the particle volume fraction…
We systematically validate the static local mesh refinement capabilities of a recently proposed IMEX-DG scheme implemented in the framework of the deal.II library. Non-conforming meshes are employed in atmospheric flow simulations to…
The air entrainment due to the turbulence in a free surface boundary layer shear flow created by a horizontally moving vertical surface-piercing wall is studied through experiments and direct numerical simulations. In the experiments, a…
In particle-laden flows through porous media, porosity and permeability are significantly affected by the deposition and erosion of particles. Experiments show that the permeability evolution of a porous medium with respect to a particle…
Generative AI models, such as score-based diffusion models, have recently advanced the field of computational materials science by enabling the generation of new materials with desired properties. In addition, these models could also be…
We present the Time of Flight Fixed by Energy Estimation (TOFFEE) as a measure of the fission chain dynamics in subcritical assemblies. TOFFEE is the time between correlated gamma rays and neutrons, subtracted by the estimated travel time…
Within a recently developed mode-coupling theory for fluids confined to a slit we elaborate numerical results for the long-time limits of suitably generalized intermediate scattering functions. The theory requires as input the density…
This paper develops a method of biologically guided deep learning for post-radiation FDG-PET image outcome prediction based on pre-radiation images and radiotherapy dose information. Based on the classic reaction-diffusion mechanism, a…
Grease, as used for lubrication of rolling bearings, is a two-phase organogel that slowly releases oil from its gelator matrix. Because the rate of release determines the operation time of the bearing, we study this release process by…