相关论文: Multi-scale modelling to estimate spall parameters…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and other properties of a model solution consisting of NaCl salt dissolved in water-methanol mixture. The SPC/E water model and the united atom…
Simulating dynamic rupture propagation is challenging due to the uncertainties involved in the underlying physics of fault slip, stress conditions, and frictional properties of the fault. A trial and error approach is often used to…
Ni-based superalloy Inconel-718 is ubiquitous in metal 3D printing where high cooling rate and thermal gradient are present. These manufacturing conditions are conducive to high initial dislocation density and porosity or void in the…
A series of coarse-grained models have been developed for the study of the molecular dynamics of RNA nanostructures. The models in the series have one to three beads per nucleotide and include different amounts of detailed structural…
Morphology and its stability are essential features to address physicochemical properties of metallic nanoparticles. By means of Molecular Dynamics based simulations we show a complex dependence on the size and material of common structural…
Water nanoconfinement is known to occur inside material void spaces, such as 2D confinement between surfaces, 1D confinement inside nanotubes, and variable-dimension confinement inside nanoporous materials. In the present work we…
The phenomenon of liquid-gas phase transition occurring in heavy ion collisions at intermediate energies is a subject of contemporary interest. In statistical models of fragmentation, the liquid drop model is generally used to calculate the…
In this review article we consider the crack growth resistance ofmicrometer and submicrometer sized samples from the fracture mechanics point of view. Standard fracture mechanics test procedures were developed for macroscale samples, and…
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…
Phase-field approaches to fracture based on energy minimization principles have been rapidly gaining popularity in recent years, and are particularly well-suited for simulating crack initiation and growth in complex fracture networks. In…
Molecular dynamics simulations of crack propagation are performed for two extreme cases of complex metallic alloys (CMAs): In a model quasicrystal the structure is determined by clusters of atoms, whereas the model C15 Laves phase is a…
The presence and evolution of defects that appear in the manufacturing process play a vital role in the failure mechanisms of engineering materials. In particular, the collective behavior of dislocation dynamics at the mesoscale leads to…
We use a new variant of Molecular Static method for simulation of the atomic structure near nanovoids. In our model an iterative procedure is employed, in which the atomic structure in the void vicinity and the parameter determining the…
The interaction between cracks, as well as their propagation, in single-crystal aluminum is investigated at the atomic scale using the molecular dynamics method and the modified embedded atom method. The results demonstrated that the crack…
Smoothed Particle Hydrodynamics (SPH) is a frequently applied tool in computational astrophysics to solve the fluid dynamics equations governing the systems under study. For some problems, for example when involving asteroids and asteroid…
Vacuum breakdowns in particle accelerators and other devices operating at high electric fields is a common problem in the operation of these devices. It has been proposed that the onset of vacuum breakdowns is associated with appearance of…
Life on Earth depends upon the dissolution of ionic salts in water, particularly NaCl. However, an atomistic scale understanding of the process remains elusive. Simulations lend themselves conveniently to studying dissolution since they…
Condensation of a liquid droplet from a supersaturated vapour phase is initiated by a prototypical nucleation event. As such it is challenging to compute its rate from atomistic molecular dynamics simulations. In fact at realistic…
Understanding and modeling plasma-surface interactions frame a multi-scale as well as multi-physics problem. Scale-bridging machine learning surface surrogate models have been demonstrated to perceive the fundamental atomic fidelity for the…
Self-organized three-dimensional (3D) ion Coulomb crystals in linear Paul traps naturally form concentric shells that provide a curved, atomically resolved interface for studying two-dimensional (2D) nanofriction. Building on earlier…