Related papers: A Method to Apply Piola-Kirchhoff Stress in Molecu…
The mechanical behavior of closed-cell foams in compression is analyzed by means of the finite element simulation of a representative volume element of the microstructure. The digital model of the foam includes the most relevant details of…
We introduce a method of exploring potential energy contours in complex dynamical systems based on potentiostatic kinematics wherein the systems are evolved with minimal changes to their potential energy. We construct a simple iterative…
Lattice-like structures can provide a combination of high stiffness with light weight that is useful in many applications, but a resolved finite element mesh of such structures results in a computationally expensive discretization. This…
We bring a totally new concept for plasma simulation, other than the conventional two ways: Fluid/Kinetic Continuum (FKC) method and Particle-in-Cell (PIC) method. This method is based on Pure Monte Carlo (PMC), but far beyond traditional…
The use of explicit particle-in-cell (PIC) method for relativistic plasma simulations is restricted by numerical heating and instabilities that may significantly constrain the choice of time and space steps. To partially eliminate these…
For large scale electronic structure calculation, the Krylov subspace method is introduced to calculate the one-body density matrix instead of the eigenstates of given Hamiltonian. This method provides an efficient way to extract the…
In this paper we present a Path Integral Monte Carlo (PIMC) simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles. This work represents a quantum…
Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…
We present an elementary state augmentation method for a class of static risk measure applied to the total cost for both Markov decision processes and stochastic optimal control, such that dynamic programming equations can be derived on the…
In a pouch cell battery, the intercalation of lithium ions into the active particles means the electrodes want to expand. However, since the electrodes are attached to stiff current collectors, this expansion is constrained, leading to a…
Stochastic models of chemical systems are often analysed by solving the corresponding Fokker-Planck equation which is a drift-diffusion partial differential equation for the probability distribution function. Efficient numerical solution of…
Line-by-line calculations are becoming the standard procedure for carrying spectral simulations. However, it is important to insure the accuracy of such spectral simulations through the choice of adapted models for the simulation of key…
This paper is concerned with the minimisation of peak stresses occurring in linear elasticity. We propose to minimise the maximal von Mises stress of the elastic body. This leads to a nonsmooth shape functional. We derive the shape…
In this paper, we propose a multiphysics mixed finite element method with Nitsche's technique for Stokes-poroelasticity problem. Firstly, we present a multiphysics reformulation of poroelasticity part of the original problem by introducing…
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various kinds of crystals and the advantages with respect to previous…
In this paper, we develop a new multiphysics finite element method for a nonlinear poroelastic model with Hencky-Mises stress tensor. By introducing some new notations, we reformulate the original model into a fluid-fluid coupling problem,…
A systematic study of the sensitivities of simulation input on the computed stress distributions in two-phase microstructures is presented. The study supports a related investigation of the initiation and propagation of yielding in duplex…
The purpose of this paper is to propose a continuum micromechanics model for the simulation of uniaxial compressive and tensile tests on lime-based mortars, in order to predict their stiffness, compressive and tensile strengths, and tensile…
This paper proposes an adaptive hyper-reduction method to reduce the computational cost associated with the simulation of parametric particle-based kinetic plasma models, specifically focusing on the Vlasov-Poisson equation. Conventional…
The hydrodynamics of viscoelastic materials (for example polymer melts and solutions) presents interesting and complex phenomena, for example instabilities and turbulent flow at very low Reynolds numbers due to normal stress effects and the…