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We present a simple and efficient method to simulate three-dimensional, complex-shaped, interacting bodies. The particle shape is represented by Minkowski operators. A time-continuous interaction between these bodies is derived using simple…
This paper presents a methodology to learn surrogate models of steady state fluid dynamics simulations on meshed domains, based on Implicit Neural Representations (INRs). The proposed models can be applied directly to unstructured domains…
Fluid flow simulation is a highly active area with applications in a wide range of engineering problems and interactive systems. Meshless methods like the Moving Particle Semi-implicit (MPS) are a great alternative to deal efficiently with…
In a companion study \cite{patterson2020computing2D}, we present a numerical method for simulating 2D viscous flow through an open compliant closed channel, drive by pressure gradient. We consider the highly viscous regime, where fluid…
This paper develops a strong computational approach to simulate a three-dimensional nonlinear radiation-conduction model in optically thick media, subject to suitable initial and boundary conditions. The space derivatives are approximated…
Quantum simulations of photoexcited low-dimensional systems are pivotal for understanding how to functionalize and integrate novel two-dimensional (2D) materials in next-generation optoelectronic devices. First principles predictions are…
Thermodynamics and dynamics of a classical two-dimensional system with dipole-like isotropic repulsive interactions are studied systematically using extensive molecular dynamics (MD) simulations supplemented by appropriate theoretical…
Two-dimensional (2D) materials such as graphene offer a variety of outstanding properties for a wide range of applications. Their transport properties in particular present a rich field of study. However, the studies of transport properties…
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…
The structure and dynamics of small vertical photospheric magnetic flux concentrations has been often treated in the framework of an approximation based upon a low-order truncation of the Taylor expansions of all quantities in the…
In this manuscript, we undertake an examination of a classical plasma deployed on two finite co-planar surfaces: a circular region $\Omega_{in}$ into an annular region $\Omega_{out}$ with a gap in between. It is studied both from the point…
It is important to study contact angle of a liquid on a solid surface to understand its wetting properties, capillarity and surface interaction energy. While performing transient molecular dynamics (MD) simulations it requires calculating…
Efficient computational methods that are capable of supporting experimental measures obtained at constant values of pH and redox potential are important tools as they serve to, among other things, provide additional atomic level information…
We study equilibrium properties of polymer films and droplets on a solid substrate employing particle-based simulation techniques (Molecular Dynamics) and a continuum description. Parameter-passing techniques are explored that facilitate a…
We present and evaluate an efficient method for simulating Raman spectra from molecular dynamics (MD) calculations {\it without} defining normal modes. We apply the method to high pressure hydrogen in the high-temperature "Phase IV": a…
We present an improved method for computing incompressible viscous flow around suspended rigid particles using a fixed and uniform computational grid. The main idea is to incorporate Peskin's regularized delta function approach [Acta…
Modeling inorganic glasses requires an accurate representation of interatomic interactions, large system sizes to allow for intermediate-range structural order, and slow quenching rates to eliminate kinetically trapped structural motifs.…
In this work, we propose a novel phase-field model for the simulation of two-phase flows that is accurate, conservative, bounded, and robust. The proposed model conserves the mass of each of the phases, and results in bounded transport of…
A systematic and easy-to-use method is developed to calculate directly the doubly heavy hadron spectral density in the coordinate space. The correlation function is expressed in terms of hypergeometric functions, and the spectral density is…
Integration of physics principles with data-driven methods has attracted great attention in recent few years. In this study, a physics-informed dynamic mode decomposition (piDMD) method, where the mass conservation law is integrated with a…