Related papers: MASKE: A kinetic simulator of coupled chemical and…
Lightweight, single-use explosion containment structures provide an effective solution for neutralizing rogue explosives, combining affordability with ease of transport. This paper introduces a three-stage simulation framework that captures…
All known up to now models of chemical oscillations are based exclusively on kinetic considerations. The chemical gross-process equation is split usually by elementary steps, each step is supplied by an arrow and a differential equation,…
This paper presents a comprehensive analysis of simple models useful to analyze the growth of nanostructures obtained by cluster deposition. After detailing the potential interest of nanostructures, I extensively study the first stages of…
A hybrid Monte Carlo (HMC) approach is employed to quantify the influence of inelastic deformation on the microstructural evolution of polycrystalline materials. This approach couples a time explicit material point method (MPM) for…
An efficient method for the simulation of strained heteroepitaxial growth with intermixing using kinetic Monte Carlo is presented. The model used is based on a solid-on-solid bond counting formulation in which elastic effects are…
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…
With potential relevance to biomechanics, an interesting problem in statistical mechanics not previously solved is a binary mechanical model system. Discrete chemical states of proteins are often associated with discrete metastable…
Atomistic deformation simulations in the nominally elastic regime are performed for a model binary glass with strain rates as low as $10^{4}$/sec (corresponding to 0.01 shear strain per 1$\mu$sec). A robust elasticity is revealed that…
The macroscopic behavior of the solution of a coupled system of partial differential equations arising in the modeling of reaction-diffusion processes in periodic porous media is analyzed. Our mathematical model can be used for studying…
This paper describes COMSOL simulations of the stress and crack development in the area where a masonry wall supports a floor. In these simulations one of the main material properties of calcium silicate, its E-value, was assigned randomly…
Co-simulation is commonly used for the analysis of complex cyber-physical energy systems (CPES). Different domain-specific simulation tools and modeling approaches are used to simulate all or parts of the system. The co-simulation framework…
We present a new particle based code with a multi-phase description of the ISM implemented in order to follow the chemo-dynamical evolution of galaxies. The multi-phase ISM consists of clouds (sticky particles) and diffuse gas (SPH):…
The incredible thermo-mechanical properties of biological materials arise from the microscopic scale due to a complex hierarchical mechanism, regulated by microinstabilities at the molecular level. The description of such complex structures…
Molecular dynamics simulations of a glass-forming model system are performed under application of a microrheological perturbation on a tagged particle. The trajectory of that particle is studied in its underlying potential energy landscape.…
Natural ceramic composites present complex microstructures that lead to tortuous crack paths and confer them high toughness. Current microreinforced composites do not yet reach the same level of complexity in their microstructures,…
Understanding concentrated electrolytes requires a theory that spans local hydration and mesoscale interfacial assembly. We present an integrated workflow-SCOPE-that combines (i) enhanced sampling focused on a single Li+ ion, (ii)…
We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions…
Mineral dissolution in porous media coupled with single- or multi-phase flows is pervasive in natural and engineering systems including carbon capture and sequestration (CCS) and acid stimulation in reservoir engineering. Dissolution of…
The evolution of particulate and multiphase systems can transition from dynamic regimes, governed by classical transport equations with well-defined damping coefficients, to anomalously slow relaxation described by rate equations when the…
Forced granular matter in confined geometries presents phase transitions and coexistence. Depending on the system and forcing parameters, liquid-vapor and liquid-solid co-existing states are possible. For the solid-liquid coexistence that…