Related papers: A Method to Apply Piola-Kirchhoff Stress in Molecu…
Onset of vacuum arcing near a metal surface is often associated with nanoscale asperities, which may dynamically appear due to different processes ongoing in the surface and subsurface layers in the presence of high electric fields.…
Event-driven molecular dynamics is a valuable tool in condensed and soft matter physics when particles can be modeled as hard objects or more generally if their interaction potential can be modeled in a stepwise fashion. Hard spheres model…
The simulation of viscoelastic time-evolution problems described by a large number of internal variables and with a large spectrum of relaxation times requires high computational resources for their resolution. Furthermore, the internal…
In computational engineering, ensuring the integrity and safety of structures in fields such as aerospace and civil engineering relies on accurate stress prediction. However, analytical methods are limited to simple test cases, and…
Molecular Dynamics simulations are becoming a powerful tool for examining and predicting atomic and molecular processes in various environment. The present review shows how, in the fields of plasma physics, chemistry and interactions with…
Based on the particle-in-cell (PIC) plasma simulation method, the speed-limited PIC (SLPIC) method delivers faster kinetic plasma simulation in cases where the particle distributions evolve slowly compared with the maximum stable PIC…
Markov State Modeling has recently emerged as a key technique for analyzing rare events in thermal equilibrium molecular simulations and finding metastable states. Here we export this technique to the study of friction, where strongly…
In solids, external stress induces the Peach-Koehler force, which drives dislocations to move. Similarly, in liquid crystals, an external angular stress creates an analogous force, which drives disclinations to move. In this work, we…
We present a load balancing strategy for hybrid particle-mesh methods that is based on domain decomposition and element-local time measurement. This new strategy is compared to our previous approach, which assumes a constant weighting…
The paper presents some results of qualitative analysis of Kirchhoff's differential equations describing motion of a rigid body in ideal fluid in Sokolov's case. The research methods are based on Lyapunov's classical results. Methods of…
A simple form of the Boris solver in particle-in-cell (PIC) simulation is proposed. It employs an exact solution of the Lorentz-force part, and it is equivalent to the Boris solver with a gyrophase correction. As a favorable property for…
Molecular dynamics (MD) simulations have been performed to investigate the fatigue deformation behaviour of polycrystalline Cu with grain size of 5.4 nm. The samples were prepared using Voronoi algorithm with random grain orientations.…
A backward stable numerical calculation of a function with condition number $\kappa$ will have a relative accuracy of $\kappa\epsilon_{\text{machine}}$. Standard formulations and software implementations of finite-strain elastic materials…
We propose a method for efficiently coupling the finite element method with atomistic simulations, while using molecular dynamics or kinetic Monte Carlo techniques. Our method can dynamically build an optimized unstructured mesh that…
Computational formulations for large strain, polyconvex, nearly incompressible elasticity have been extensively studied, but research on enhancing solution schemes that offer better tradeoffs between accuracy, robustness, and computational…
A recently proposed method for computer simulations in the isothermal-isobaric (NPT) ensemble, based on Langevin-type equations of motion for the particle coordinates and the ``piston'' degree of freedom, is re-derived by straightforward…
We derive a combined analytical and numerical scheme to solve the (1+1)-dimensional differential Kirchhoff system. Here the object is to obtain an accurate as well as an efficient solution process. Purely numerical algorithms typically have…
We present a material (strength) model for describing the deformation of PBX under quasistatic mechanical and thermal loadings. It is a viscoelastic-viscoplastic model incorporating the effects of pressure and temperature on the strength of…
In typical single-molecule force spectroscopy experiments the mechanical unfolding of molecular complexes or biomolecules is studied applying a force ramp to one end of the system while the other end is kept fixed in space. The…
The accurate, reliable and efficient numerical approximation of multi-physics processes in heterogeneous porous media with varying media coefficients that include fluid flow and structure interactions is of fundamental importance in energy,…