Related papers: A Simulation Method for Particle Fragmentation Bas…
Recent studies of concentrated solid solutions have highlighted the role of varied solute interactions in the determination of a wide variety of mesoscale properties. These solute interactions emerge as spatial fluctuations in potential…
Damage gradient models approximate fracture mechanics using a modulation of the material stiffness. To this aim a single scalar field, the damage, is used to degrade as a whole the elastic energy. If applied to the structural models of…
Geologic shear fractures such as faults and slip surfaces involve marked friction along the discontinuities as they are subjected to significant confining pressures. This friction plays a critical role in the growth of these shear…
We study the numerical behaviour of a particle method for gradient flows involving linear and nonlinear diffusion. This method relies on the discretisation of the energy via non-overlapping balls centred at the particles. The resulting…
The phase field fracture method has emerged as a promising computational tool for modelling a variety of problems including, since recently, hydrogen embrittlement and stress corrosion cracking. In this work, we demonstrate the potential of…
Based on simplified models, formulae for determining particle energy losses due to Beamstarhlung in supercolliders are obtained. The developed semi-analytical approach can be useful for estimating the parameters of colliding beams under…
We combine molecular dynamics simulations of deformations at the submicron scale with a continuum fracture mechanics calculation for the onset of crack propagation to predict the macroscopic fracture toughness of amorphous glassy polymers.…
We have developed a simulation technique that uses non-linear finite element analysis and elastic fracture mechanics to compute physically plausible motion for three-dimensional, solid objects as they break, crack, or tear. When these…
The maximum-weight matching problem and the behavior of its energy landscape is numerically investigated. We apply a perturbation method adapted from the analysis of spin glasses. This gives inside into the complexity of the energy…
We investigate the kinetics and the free energy landscape of the crystallization of hard spheres from a supersaturated metastable liquid though direct simulations and forward flux sampling. In this first paper, we describe and test two…
Models of grain boundary energy are essential for predicting the behavior of polycrystalline materials. Typical models represent the minimum boundary energy as a function of macroscopic boundary parameters. An energy model may allow for…
Are the cohesive laws of interfaces sufficient for modelling fracture in polycrystals using the cohesive zone model? We examine this question by comparing a fully atomistic simulation of a silicon polycrystal to a finite element simulation…
In this work, we provide a solution to the problem of computing collision stress in particle-tracking simulations. First, a formulation for the collision stress between particles is derived as an extension of the virial stress formula to…
Statistical fluctuations of the nuclear ground state energies are estimated using shell model calculations in which particles in the valence shells interact through well defined forces, and are coupled to an upper shell governed by random…
We review a class of energy landscape analysis method that uses the Ising model and takes multivariate time series data as input. The method allows one to capture dynamics of the data as trajectories of a ball from one basin to a different…
Based on a recent simulation study [Masubuchi et al., Macromolecules, 56, 9359 (2023)], the cycle rank plays a significant role in determining the fracture characteristics of network polymers. However, the study only considered…
We study fragmentation of small atomistic clusters via molecular dynamics. We calculate the time scales related to fragment formation and emission. We also show that some degree of thermalization is achieved during the expansion process,…
In this work, we extend a phase-field approach for pressurized fractures to non-isothermal settings. Specifically, the pressure and the temperature are given quantities and the emphasis is on the correct modeling of the interface laws…
Damage nucleation from repeated dislocation absorption at a grain boundary is simulated with molecular dynamics. At the grain boundary-dislocation intersection site, atomic shuffling events determine how the free volume brought by the…
Energy landscape theory describes how a full-length protein can attain its native fold after sampling only a tiny fraction of all possible structures. Although protein folding is now understood to be concomitant with synthesis on the…