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This article deals with a viscoplastic material model of overstress type. The model is based on a multiplicative decomposition of the deformation gradient into elastic and inelastic part. An additional multiplicative decomposition of…
Particle acceleration in collisionless plasma systems is a central question in astroplasma and astroparticle physics. The structure of the acceleration regions, electron-ion energy equilibration, preacceleration of particles at shocks to…
A new algorithm is proposed to impose a macroscopic stress or mixed stress/deformation gradient history in the context of non-linear Galerkin based FFT homogenization. The method proposed is based in the definition of a modified projection…
Finite-dimensional dissipative dynamical systems with multiple time-scales are obtained when modeling chemical reaction kinetics with ordinary differential equations. Such stiff systems are computationally hard to solve and therefore,…
The application of molecular dynamics (MD) simulations to quasistatic loading is severely limited by the large separation between atomic vibration timescales and experimentally relevant deformation rates. In this work we employ the…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
We present the standard electromagnetic Particle-in-Cell method, starting from the discrete approximation of derivatives on a uniform grid. The application to second-order, centered, finite-difference discretization of the equations of…
A key ingredient for single particle diffractive imaging experiments is the successful and efficient delivery of sample. Current sample-delivery methods are based on aerosol injectors in which the samples are driven by fluid-dynamic forces.…
To simulate the dynamics of fluid with polydisperse particles on macroscale level, one has to solve hydrodynamic equations with several relaxation terms, representing momentum transfer from fluid to particles and vice versa. For small…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
The quasistatic rate-independent damage combined with linearized plasticity with hardening at small strains is investigated. The fractional-step time discretisation is devised with the purpose to obtain a numerically efficient scheme…
We propose an algorithm for optimizations in which the gradients contain stochastic noise. This arises, for example, in structural optimizations when computations of forces and stresses rely on methods involving Monte Carlo sampling, such…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
First-principles particle-in-cell (PIC) simulation is a powerful tool for understanding plasma behavior, but this power often comes at great computational expense. Artificially reducing the ion/electron mass ratio is a time-honored practice…
Two dimensional simulations of non-cohesive granular matter in a biaxial shear tester are discussed. The effect of particle elasticity on the mechanical behavior is investigated using two complementary distinct element methods (DEM): Soft…
Solid-state nanofoaming experiments are conducted on two PMMA grades of markedly different molecular weight using CO$_2$ as the blowing agent. The sensitivity of porosity to foaming time and foaming temperature is measured. Also, the…
Small mechanical forces play important functional roles in many crucial cellular processes, including in the dynamical behavior of the cytoskeleton and in the regulation of osmotic pressure through membrane-bound proteins. Molecular…
We introduce an extension of the particle-in-cell (PIC) method that captures the Landau collisional effects in the Vlasov-Maxwell-Landau equations. The method arises from a regularisation of the variational formulation of the Landau…
The static friction between crystalline surfaces separated by a molecularly thin layer of adsorbed molecules is calculated using molecular dynamics simulations. These molecules naturally lead to a finite static friction that is consistent…
In this article we give our perspective on the successes and promise of various molecular and coarse-grained simulation approaches to probing the effect of mechanical forces in the actin cytoskeleton.