相关论文: On Stress-Strain Responses and Young's Moduli of S…

A thin plate or slab, prepared so that opposite faces have different surface stresses, will bend as a result of the stress difference. We have developed a classical molecular dynamics (MD) formulation where (similar in spirit to…

Based on non-equilibrium molecular dynamics simulations of entangled polymer melts, a recent Letter [Phys. Rev. Lett. $\textbf{121}$, 047801 (2018), arXiv:1806.09509] claims that the rising extensional stress is quantitatively consistent…

This work proposes a data-driven explicit algebraic stress-based detached-eddy simulation (DES) method. Despite the widespread use of data-driven methods in model development for both Reynolds-averaged Navier-Stokes (RANS) and large-eddy…

We introduce and employ two QM:QM schemes (a quantum mechanical method embedded into another quantum mechanical method) and report their performance for the X23 set of molecular crystals. We furthermore present the theory to calculate the…

Variability in multiple independent input parameters makes it difficult to estimate the resultant variability in the system's overall response. The Propagation of Errors and Monte-Carlo techniques are two major methods to predict the…

A force-based optimization method is proposed to apply the first and second kind of Piola-Kirchhoff stresses in molecular statics simulation. This method is important for finite deformation problems in which the atomistic behavior can be…

The association between polyelectrolytes (PEs) of the same size but opposite charge is systematically studied in terms of the potential of mean force (PMF) along their center-of-mass reaction coordinate via coarse-grained, implicit-solvent,…

Analytical method for the second-order homogenization of two-phase composites within Mindlin-Toupin strain gradient elasticity theory is proposed. Direct approach and self-consistent approximation are used to reduce the homogenization…

Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…

It is well known that closed-form analytical solutions for AC power flow equations do not exist in general. This paper proposes a multi-dimensional holomorphic embedding method (MDHEM) to obtain an explicit approximate analytical AC…

In this contribution we review in a rigorous, yet comprehensive fashion the assessment of the one-body reduced density matrices derived from the most used single-reference excited-state calculation methods in the framework of the…

Calculations of elastic and mechanical characteristics of non-crystalline solids are challenging due to high computation cost of $ab$ $initio$ methods and low accuracy of empirical potentials. We propose a computational technique towards…

We derive the atomistic representations of the elastic tensors appearing in the linearized theory of first strain-gradient elasticity for an arbitrary multi-lattice. In addition to the classical (2nd-Piola) stress and elastic moduli…

A hierarchical (triple scale) simulation methodology is presented for the prediction of the dynamical and rheological properties of high molecular weight entangled polymer melts. The methodology consists of atomistic, moderately…

Traditionally, yield strength prediction relies on detailed and resource-intensive microstructural characterization combined with empirical equations. However, quantifying microstructural feature length scales for novel processes like…

We present simple expressions for load required to indent a layer of arbitrary thickness with a conical, paraboloidal or cylindrical punch. A rigid substrate underneath the sample leads to an increase of load required for indentation. This…

Molecular beam epitaxy (MBE) is an epitaxy method for thin film deposition of single crystals. MBE is widely used in the manufacture of semiconductor devices, including transistors, and it is considered one of the fundamental tools for the…

A numerical model able to simulate solid-state constrained sintering is presented. The model couples an existing kinetic Monte Carlo (kMC) model for free sintering with a finite element model (FEM) for calculating stresses on a…

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…

We present a novel approach to probe elastic properties of polyelectrolyte multilayer microcapsules. The method is based on measurements of the capsule load-deformation curves with the atomic force microscope. The experiment suggests that…