相关论文: Lattice Stability for Atomistic Chains Modeled by …
This study focuses on comparing the individual polymer chain dynamics in an entangled polymeric liquid under different shear and extension rates. Polymer chains under various shear rates and extension rates were simulated using a…
The entropic pressure in the vicinity of a cubic lattice knot is examined as a model of the entropic pressure near a knotted ring polymer in a good solvent. A model for the scaling of the pressure is developed and this is tested numerically…
We give computational results to study the accuracy of several quasicontinuum methods for two benchmark problems - the stability of a Lomer dislocation pair under shear and the stability of a lattice to plastic slip under tensile loading.…
We investigate local and global properties of the one-dimensional Bose-Hubbard model with an external confining potential, describing an atomic condensate in an optical lattice. Using quantum Monte Carlo techniques we demonstrate that a…
Exact free energy minimization is a convex optimization problem that is usually approximated with stochastic sampling methods. Deterministic approximations have been less successful because many desirable properties have been difficult to…
We generalise the non-affine theory of viscoelasticity for use with large, well-sampled systems of arbitrary chemical complexity. Having in mind predictions of mechanical and vibrational properties of amorphous systems with atomistic…
We question the network affinity assumption in modeling chain orientations under polymer deformations, and the use of the stretch measure projected from the right Cauchy-Green deformation tensor (or non-affine micro-stretches derived from…
Differences in core level binding energies between atoms belonging to the same chemical species can be related to differences in their intra- and extra-atomic charge distributions, and differences in how their core holes are screened. With…
Concurrent multiscale methods play an important role in modeling and simulating materials with defects, aiming to achieve the balance between accuracy and efficiency. Atomistic-to-continuum (a/c) coupling methods, a typical class of…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
We construct a finite element approximation of a strain-limiting elastic model on a bounded open domain in $\mathbb{R}^d$, $d \in \{2,3\}$. The sequence of finite element approximations is shown to exhibit strong convergence to the unique…
We focus here on the thermodynamic properties of adsorbates formed by two-species $A+B \to \oslash$ reactions on a one-dimensional infinite lattice with heterogeneous "catalytic" properties. In our model hard-core $A$ and $B$ particles…
Single linear polymer chains in dilute solutions under good solvent conditions are studied by Monte Carlo simulations with the pruned-enriched Rosenbluth method up to the chain length $N \sim {\cal O}(10^4)$. Based on the standard simple…
The simulation of a protein's folding process is often done via stochastic local search, which requires a procedure to apply structural changes onto a given conformation. Here, we introduce a constraint-based approach to enumerate lattice…
Compact lattice Quantum Electrodynamics is a complex quantum field theory with dynamical gauge and matter fields and it has similarities with Quantum Chromodynamics, in particular asymptotic freedom and confinement. We consider a…
Various models have been proposed in which the Schr\"odinger equation is modified to account for a decay of spatial coherences of massive objects. While optomechanical systems and matter-wave interferometry with large clusters are promising…
The shear response of soft solids can be modeled with linear elasticity, provided the forcing is slow and weak. Both of these approximations must break down when the material loses rigidity, such as in foams and emulsions at their…
Predicting the mechanics of large structural networks, such as beam-based architected materials, requires a multiscale computational strategy that preserves information about the discrete structure while being applicable to large assemblies…
The emergence of scanning probe and electron beam imaging techniques have allowed quantitative studies of atomic structure and minute details of electronic and vibrational structure on the level of individual atomic units. These microscopic…
A semiclassical theory of chaotic atomic transport in a one-dimensional nondissipative optical lattice is developed. Using the basic equations of motion for the Bloch and translational atomic variables, we derive a stochastic map for the…