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A new means of incorporating radiative transfer into smoothed particle hydrodynamics (SPH) is introduced, which builds on the success of two previous methods - the polytropic cooling approximation as devised by Stamatellos et al (2007), and…
We study the mechanism of thermalization in finite many-fermion systems with random $k$-body interactions in presence of a mean-field. The system Hamiltonian $H$, for $m$ fermions in $N$ single particle states with $k$-body interactions, is…
An elastic-visco-plastic thermomechanical model for the simulation of cold forming and subsequent sintering of ceramic powders is introduced and based on micromechanical modelling of the compaction process of granulates. Micromechanics…
One considers linearly thermoelastic composite media, which consist of a homogeneous matrix containing a statistically homogeneous random set of ellipsoidal uncoated or coated inclusions. Effective properties (such as compliance and thermal…
We consider thermodynamic and dynamic phase transitions in plaquette spin models of glasses. The thermodynamic transitions involve coupled (annealed) replicas of the model. We map these coupled-replica systems to a single replica in a…
Equilibrium contact angle of liquid drops over horizontal surfaces has been modeled using Smoothed Particle Hydrodynamics (SPH). The model is capable of accurate implementation of contact angles to stationary and moving contact lines. In…
We introduce a deep learning framework designed to train smoothed elastoplasticity models with interpretable components, such as a smoothed stored elastic energy function, a yield surface, and a plastic flow that are evolved based on a set…
Polyhydrides have been shown to form novel structures at high pressure, which may be found in the interiors of giant planets. With density functional molecular dynamics simulations we studied the behavior of ammonium polyhydride compounds…
Multi-stable mechanical structures find cutting-edge applications across various domains due to their reconfigurability, which offers innovative possibilities for engineering and technology advancements. This study explores the emergence of…
The structural relaxation, potential energy states, and mechanical properties of a model glass subjected to thermal cycling are investigated using molecular dynamics simulations. We study a non-additive binary mixture which is annealed with…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
We use thermodynamic perturbation theory to calculate the free energies and resulting phase diagrams of binary systems of spherical colloidal particles and interacting polymer coils in good solvent within an effective one-component…
Molecular dynamic simulations were employed to study a water-like model confined between hydrophobic and hydrophilic plates. The phase behavior of this system is obtained for different distances between the plates and particle-plate…
Transport and mixing of gas species are of particular interest in planetary environments, where interactions among multiple species can occur within confined or porous media. In this work, we present a novel Smoothed Particle Hydrodynamics…
We consider a multiscale approach based on immersed methods for the efficient computational modeling of tissues composed of an elastic matrix (in two or three-dimensions) and a thin vascular structure (treated as a co-dimension two…
Compacted unsaturated swelling clay is often considered as a possible buffer material for deep nuclear waste disposal. An isotropic cell permitting simultaneous control of suction, temperature and pressure was used to study the…
Molecular dynamics simulations are increasingly being used to investigate the structural evolution of polymers during mechanical deformation, but relatively few studies focus on the influence of boundary conditions on this evolution, in…
We calculate thermodynamic quantities of HP lattice proteins by means of a multicanonical chain growth algorithm that connects the new variants of the Pruned-Enriched Rosenbluth Method (nPERM) and flat histogram sampling of the entire…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
This article delves into the micro-macro modeling of polymeric fluids, considering various microscopic potential energies, including the classical Hookean potential, as well as newly proposed modified Morse and Elastic-plastic potentials.…