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Composite of two kinds of grains is modeled in two-dimension and the elasticity is calculated using molecular dynamics method implementing Gear predictor-corrector of fifth order. It has been observed that same composite concentration can…
Although RNAs play many cellular functions little is known about the dynamics and thermodynamics of these molecules. In principle, all-atom molecular dynamics simulations can investigate these issues, but with current computer facilities,…
An increasing interest in molecular structures whose long term dynamics resemble those of bistable mechanical systems promotes the search of possible candidates that may operate as two-state switching units. Of particular interest are the…
In many natural and industrial applications, turbulent flows encompass some form of dispersed particles. Although this type of multiphase turbulent flow is omnipresent, its numerical modeling has proven to be a remarkably challenging…
Dynamic recrystallization is one of the main phenomena responsible for microstructure evolutions during hot forming. Consequently, getting a better understanding of DRX mechanisms and being able to predict them is crucial. This paper…
The filamentation instability driven by two spatially uniform and counter-streaming beams of charged particles in plasmas is modelled by a particle-in-cell (PIC) simulation. Each beam consists of the electrons and positrons. The four…
A new model for predicting the effective thermal conductivity of polycrystalline materials is presented. In contrast to existing models, our new model is based on the thin-interface description of grain boundaries (GBs) and treats GBs as an…
An important challenge in robotics is understanding the interactions between robots and deformable terrains that consist of granular material. Granular flows and their interactions with rigid bodies still pose several open questions. A…
Semi-empirical molecular dynamics is used to simulate several gaseous atomic hydrogen interactions with hydrocarbon grains in space: recoil, adsorption, diffusion, chemisorption and recombination into molecular hydrogen. Their probabilities…
Network analysis is rapidly becoming a standard tool for studying functional magnetic resonance imaging (fMRI) data. In this framework, different brain areas are mapped to the nodes of a network, whose links depict functional dependencies…
The study of the ability of drug molecules to enter cells through the membrane is of vital importance in the field of drug delivery. In cases where the transport of the drug molecules through the membrane is not easily accomplishable, other…
Machine-learned coarse-grained (CG) models have the potential for simulating large molecular complexes beyond what is possible with atomistic molecular dynamics. However, training accurate CG models remains a challenge. A widely used…
We introduce a particle-based simulation method for granular material in interactive frame rates. We divide the simulation into two decoupled steps. In the first step, a relatively small number of particles is accurately simulated with a…
Arterial tissue delamination, manifested as the failure between arterial layers, is a critical process in the rupture of atherosclerotic plaque, leading to potential life-threatening clinical consequences. Numerous models have been used to…
We present the results of an ensemble of simulations of the collapse and fragmentation of dense star-forming cores. We show that even with very low levels of turbulence the outcome is usually a binary, or higher-order multiple, system. We…
We describe a molecular dynamics framework for the direct calculation of the short-ranged structural forces underlying grain-boundary premelting and grain-coalescence in solidification. The method is applied in a comparative study of (i) a…
The mechanical properties of a disordered heterogeneous medium depend, in general, on a complex interplay between multiple length scales. Connecting local interactions to macroscopic observables, such as stiffness or fracture, is thus…
Grain microstructures are crucial to the mechanical properties, performance, and often lifetime of metallic components. Hence, the prediction of grain microstructures emerging from solidification processes at relevant macroscopic scale is…
The control of granular materials, showing up in many industrial applications, is a challenging open research problem. Granular material systems are complex-behavior (as they could have solid-, fluid-, and gas-like behaviors) and…
This paper presents a software platform, named BiNS2, able to simulate diffusion-based molecular communications with drift inside blood vessels. The contribution of the paper is twofold. First a detailed description of the simulator is…