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We study three quasicontinuum approximations of a lattice model for crack propagation. The influence of the approximation on the bifurcation patterns is investigated. The estimate of the modeling error is applicable to near and beyond…
We have used kinetic Monte Carlo simulations to study the kinetics of unfolding of cross-linked polymer chains under mechanical loading. As the ends of a chain are pulled apart, the force transmitted by each crosslink increases until it…
A novel mechanical approach is developed to explore by means of atom-scale simulation the concept of line tension at a solid-liquid-vapor contact line as well as its dependence on temperature, confinement, and solid/fluid interactions. More…
A method is proposed for determining the line tension, which is the main physical characteristic of a three-phase contact region, by Monte-Carlo (MC) simulations. The key idea of the proposed method is that if a three-phase equilibrium…
Introduction Theory of electromagnetic excitation and dissociation (Inelastic scattering at high energies: one-photon exchange, semiclassical approach and Glauber theory; Higher order electromagnetic effects, small xi-approximation)…
Despite its critical role in the study of earthquake processes, numerical simulation of the entire stages of fault rupture remains a formidable task. The main challenges in simulating a fault rupture process include complex evolution of…
The large body of experimental data on nuclear fission is analyzed with a semi-empirical ordering scheme based on the macro-microscopic approach and the separability of compound-nucleus and fragment properties on the fission path. We apply…
Understanding current-induced bond rupture in single-molecule junctions is both of fundamental interest and a prerequisite for the design of molecular junctions, which are stable at higher bias voltages. In this work, we use a fully quantum…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
Molecular electronics break-junction experiments are widely used to investigate fundamental physics and chemistry at the nanoscale. Reproducibility in these experiments relies on measuring conductance on thousands of freshly formed…
We simulate the dislocation core structure in bcc iron using the modified Molecular Static method. A feature of this method is the application of an iterative procedure in which the atomic structure in the vicinity of the defect and the…
We study the mechanics of a reversible decohesion (unzipping) of an elastic layer subjected to quasi-static end-point loading. At the micro level the system is simulated by an elastic chain of particles interacting with a rigid foundation…
Using exact enumeration methods and Monte Carlo simulations we study the phase diagram relative to the conformational transitions of a two dimensional diblock copolymer. The polymer is made of two homogeneous strands of monomers of…
Force-based multiphysics coupling methods have become popular since they provide a simple and efficient coupling mechanism, avoiding the difficulties in formulating and implementing a consistent coupling energy. They are also the only known…
This paper develops a damage model for unfilled cross-linked rubbers based on the concept of scission of polymer chains. The model is built up on the well-known Gent elastic potential complemented by a kinetic equation describing effects of…
We study the cooperative rupture of multiple adhesion bonds under shared linear loading. Simulations of the appropriate Master equation are compared with numerical integration of a rate equation for the mean number of bonds and its scaling…
We propose a modification of the hydrodynamic model of the dynamics in ultrarelativistic nuclear collisions. A modification of the energy-momentum tensor at the initial stage describes the lack of isotropization of the pressure.…
A novel phase-field for ductile fracture model is presented. The model is developed within a consistent variational framework in the context of finite-deformation kinematics. A novel coalescence dissipation introduces a new coupling…
Impacted with sufficiently large stress, a dense, initially liquid-like suspension can be forced into a solid-like state through the process of shear jamming. While the onset of shear jamming has been investigated extensively, less is known…
A field theory is presented for predicting damage and fracture in quasi brittle materials incorporating effects of irreversible (plastic) deformation as well as elastic moduli that soften with damage. The new observation made here is that…