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Discrete particle simulations have become the standard in science and industrial applications exploring the properties of particulate systems. Most of such simulations rely on the concept of interacting spherical particles to describe the…
Graphene and some graphene like two dimensional materials; hexagonal boron nitride (hBN) and silicene have unique mechanical properties which severely limit the suitability of conventional theories used for common brittle and ductile…
In close binary systems the atmosphere of one or both components can be significantly influenced by irradiation from the companion. Often the irradiated atmosphere is simulated with a single-temperature approximation for the entire…
The PYTHIA8/ANGANTYR model for heavy ion collisions was recently updated with a mechanism for \textit{global colour reconnection}. The colour reconnection model used is QCD colour algebra inspired and enhances baryon production due to the…
This paper addresses the modeling of fracture in quasi-brittle materials using a phase-field approach to the description of crack topology. Within the computational mechanics community, several studies have treated the issue of modeling…
Fractal geometries, characterized by self-similar patterns and non-integer dimensions, provide an intriguing platform for exploring topological phases of matter. In this work, we introduce a theoretical framework that leverages isospectral…
In this paper, we study small-N gravitational dynamics involving up to six objects. We perform a large suite of numerical scattering experiments involving single, binary, and triple stars. This is done using the FEWBODY numerical scattering…
Ray-tracing (RT) has become central to site-specific electromagnetic propagation modeling in dynamic complex environments. Yet its computational burden grows sharply as high-fidelity digital twins of these environments scale to millions of…
The quantum interaction between molecules and electrode s material at molecules-electrode interfaces is a major ingredient in the electronic transport properties of organic junctions. Driven by the coupling strength between the two…
We present a multiscale hybrid particle-field scheme for the simulation of relaxation and diffusion behavior of soft condensed matter systems. It combines particle-based Brownian dynamics and field-based local dynamics in an adaptive sense…
Linear and nonlinear dissipative structures emerge in the irradiated single and multi walled carbon nano-tubes in the form of collision cascades and thermal spikes. These are diagnosed by the information theoretic tools of fractal dimension…
Molecular dynamics (MD) simulation has long been the principal computational tool for exploring protein conformational landscapes and dynamics, but its application is limited by high computational cost. We present ProTDyn, a foundation…
Geologic shear fractures such as faults and slip surfaces involve marked friction along the discontinuities as they are subjected to significant confining pressures. This friction plays a critical role in the growth of these shear…
Many experimental studies have reported variations in interfacial tension. Isolating all the geometric and fluid material parameters and varying the interfacial tension can be useful to check their influence. Numerical investigations using…
We developed a new quick pseudo-3D photoionization code based on Cloudy (G. Ferland) and IDL (RSI) tools. The code is running the 1D photoionization code Cloudy various times, changing at each run the input parameters (e.g. inner radius,…
This work aims to provide a computational model that can describe the complex behaviour of refractory industrial components under working conditions. Special attention is given to the asymmetric tension-compression behaviour and its…
We investigate fracture toughness of architected interfaces and their ability to maintain structural integrity and provide stable damage propagation conditions beyond the failure load. We propose theoretical and numerical frameworks to…
The present work investigates the segmentation of textures by formulating it as a strongly convex optimization problem, aiming to favor piecewise constancy of fractal features (local variance and local regularity) widely used to model…
The simulation of multi-body systems with frictional contacts is a fundamental tool for many fields, such as robotics, computer graphics, and mechanics. Hard frictional contacts are particularly troublesome to simulate because they make the…
Multiparticle collision dynamics (MPCD) is a flexible and robust mesoscale computational technique for simulating solvent-mediated hydrodynamic interactions in soft materials. Here, we provide a critical overview of the MPCD method and…