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Astrophysical simulations of convection frequently impose different thermal boundary conditions at the top and the bottom of the domain in an effort to more accurately model natural systems. In this work, we study Rayleigh-Benard convection…
Implementing computational boundary conditions, such as perfectly matched layers PML does have advantages for forwarding modeling of the earth's crust. The mathematical modeling of many physical problems encountered in industrial…
Acoustic and elastic wave equations are routinely used in geophysical and engineering studies to simulate the propagation of waves, with a broad range of applications, including seismology, near surface characterization, non-destructive…
Colloids have a striking relevance in a wide spectrum of industrial formulations, spanning from personal care products to protective paints. Their behaviour can be easily influenced by extremely weak forces, which disturb their…
Diffusion Monte Carlo (DMC) is being recognized as a higher-accuracy, albeit more computationally expensive, alternative to Density Functional Theory (DFT) for energy predictions of catalytic systems. A major computational bottleneck in the…
The Kinetic-Diffusion Monte Carlo (KDMC) method is a powerful tool for simulating neutral particles in fusion reactors. It is a hybrid fluid-kinetic method that is significantly faster than pure kinetic methods at the cost of a small bias…
We describe a first-principles statistical mechanics approach enabling us to simulate the steady-state situation of heterogeneous catalysis. In a first step density-functional theory together with transition-state theory is employed to…
In order for surface scattering models to be accurate they must necessarily satisfy energy conservation and reciprocity principles. Roughness scattering models based on Kirchoff's approximation or perturbation theory do not satisfy these…
A flat-plate laminar boundary layer is simulated at Mach 6 and unit Reynolds number of 1.1e7 using the Direct Simulation Monte Carlo (DSMC) method to capture and analyze spontaneous second-mode instability growth. Power spectral density…
In this paper we develop a stochastic boundary conditions (SBC) for event-driven molecular dynamics simulations of a finite volume embedded within an infinite environment. In this method, we first collect the statistics of…
Artifacts arise in the simulations of electrolytes using periodic boundary conditions (PBC). We show the origin of these artifacts are the periodic image charges and the constraint of charge neutrality inside the simulation box, both of…
We investigate limit models resulting from a dimensional analysis of quite general heterogeneous catalysis models with fast sorption (i.e.\ exchange of mass between the bulk phase and the catalytic surface of a reactor) and fast surface…
We present a Direct Simulation Monte Carlo (DSMC) method for the spatially homogeneous multispecies Landau-Fokker-Planck equation. The scheme is derived from a first-order approximation of the multispecies Boltzmann operator in the grazing…
A new homogenization-free boundary condition is introduced for the design of metasurfaces. The boundary condition, linking the tangential electric field to the induced surface current density within a unit cell, is described as a matrix…
The capability to simulate a two-way coupled interaction between a rarefied gas and an arbitrary-shaped colloidal particle is important for many practical applications, such as aerospace engineering, lung drug deliver and semiconductor…
We develop an exact electrostatic formulation for a finite-length conducting cylindrical shell of finite thickness separating two dielectric media with arbitrary permittivity contrast. The boundary-value problem is reduced to a coupled…
The numerical simulation of rarefied gas mixture dynamics with disparate masses using the direct simulation Monte Carlo (DSMC) method is slow, primarily because the time step is constrained by that of the lighter species, necessitating an…
In recent decades, considerable research has been devoted to partial differential equations (PDEs) with dynamic boundary conditions. However, the physical interpretation of the parameters involved often remains unclear, which in turn limits…
In the present work, we study an electrolyte solution confined between planar surfaces with nonopatterned charged domains, which has been connected to a bulk ionic reservoir. The system is investigated through an improved Monte Carlo (MC)…
We present the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method to simulate multielectron dynamics in ultrafast intense laser fields from the first principles. While based on multiconfiguration expansion, it…