相关论文: On Stress-Strain Responses and Young's Moduli of S…
In this Letter we present a new method, called chain equation method (CEM), for computing a cascade of distinct modes in a two-dimensional weakly nonlinear wave system generated by narrow frequency band excitation. The CEM is a means for…
High temperature REBCO superconducting tapes are very promising for high-field magnets. Under high magnetic fields there are high electro-mechanical forces, and thus concern for mechanical damage. Due to large screening currents and…
Event-driven molecular dynamics simulations are carried out on two rigid body systems which differ in the symmetry of their molecular mass distributions. First, simulations of methane in which the molecules interact via discontinuous…
We present a new method for simulating crystal growth by energetic beam deposition. The method combines a Kinetic Monte-Carlo simulation for the thermal surface diffusion with a small scale molecular dynamics simulation of every single…
We present a new, stable, mixed finite element (FE) method for linear elastostatics of nearly incompressible solids. The method is the automatic variationally stable FE (AVS-FE) method of Calo, Romkes and Valseth, in which we consider a…
Dissociative electron attachment, that is, the cleavage of chemical bonds induced by low-energy electrons, is difficult to model with standard quantum-chemical methods because the involved anions are not bound but subject to autodetachment.…
A discrete-element method (DEM) assembly of virtual particles is calibrated to approximate the behavior of a natural sand in undrained loading. The particles are octahedral, bumpy clusters of spheres that are compacted into assemblies of…
When an amorphous material is strained beyond the point of yielding it enters a state of continual reconfiguration via dissipative, avalanche-like slip events that relieve built-up local stress. However, how the statistics of such events…
Tuning of active prestress e.g. through activity of molecular motors constitutes a powerful cellular tool to adjust cellular stiffness through nonlinear material properties. Understanding this tool is an important prerequisite for our…
Understanding stress-strain behavior of asphalt pavement under repetitive traffic loading is of critical importance to predict pavement performance and service life. For viscoelastic materials, the stress-strain relationship can be…
Multistate empirical valence bond (EVB) models provide an accurate description of the energetics of proton transfer and solvation in complex molecular systems and can be efficiently used in molecular dynamics computer simulations. Within…
A mesoscopic, mixed particle- and field-based Brownian dynamics methodology for the simulation of entangled polymer melts has been developed. Polymeric beads consist of several Kuhn segments, and their motion is dictated by the Helmholtz…
Weighted ensemble (WE) is an enhanced path-sampling method that is conceptually simple, widely applicable, and statistically exact. In a WE simulation, an ensemble of trajectories is periodically pruned or replicated to enhance sampling of…
Jammed packings of granular materials display complex mechanical response. For example, the ensemble-averaged shear modulus $\left\langle G \right\rangle$ increases as a power-law in pressure $p$ for static packings of soft spherical…
We calculate the magnetic dipole $\gamma$-ray strength functions in a chain of even-mass neodymium isotopes $^{144-152}$Nd in the framework of the configuration-interaction (CI) shell model. We infer the strength function by applying the…
The polarizable embedding (PE) model is a fragment-based quantum-classical approach aimed at accurate inclusion of environment effects in quantum-mechanical response property calculations. The aim of this tutorial is to give insight into…
For adaptive mixed finite element methods (AMFEM), we first introduce the data oscillation to analyze, without the restriction that the inverse of the coefficient matrix of the partial differential equations (PDEs) is a piecewise polynomial…
We explore the recently-proposed Virtual Element Method (VEM) for numerical solution of boundary value problems on arbitrary polyhedral meshes. More specifically, we focus on the elasticity equations in three-dimensions and elaborate upon…
Molecular modeling of thermally activated chemistry in condensed phases is essential to understand polymerization, depolymerization, and other processing steps of molecular materials. Current methods typically combine molecular dynamics…
The mobility of polymer chains in perfect polyethylene (PE) crystal was calculated as a function of temperature and chain length through Molecular dynamics (MD) in united atom approximation. The results demonstrate that the chain mobility…