Related papers: Modeling and simulation of sintering process acros…
Computer simulators are nowadays widely used to understand complex physical systems in many areas such as aerospace, renewable energy, climate modeling, and manufacturing. One fundamental issue in the study of computer simulators is known…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
Coarse-graining has become an area of tremendous importance within many different research fields. For molecular simulation, coarse-graining bears the promise of finding simplified models such that long-time simulations of large-scale…
The crystallization of a metastable melt is one of the most important non equilibrium phenomena in condensed matter physics, and hard sphere colloidal model systems have been used for several decades to investigate this process by…
A model for comminution processes in ball mills is presented. The model provides an empirical approach using the physically realistic modelization of the ball mill system, but also deployes the statistical method to extract relevant…
Kinetic Monte Carlo approach is developed to study aspects of sintering of dispersed nanoparticles of bimodal size distributions. We explore mechanisms of neck development when sintering is initiated at elevated temperatures for nanosize…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
Design of robots at the small scale is a trial-and-error based process, which is costly and time-consuming. There are no good dynamic simulation tools to predict the motion or performance of a microrobot as it moves against a substrate. At…
Even though our theoretical understanding of dendritic solidification is relatively well developed, our current ability to model this process quantitatively remains extremely limited. This is due to the fact that the morphological…
A framework for simulating the real-time dynamics of composite particles in a simple model of dense matter that is amenable to quantum computers is developed. As a demonstration, we perform classical simulations of heavy-hadrons propagating…
The development of sputtering facilities, at the moment, is mainly pursued through experimental tests, or simply by expertise in the field, and relies much less on numerical simulation of the process environment. This leads to great efforts…
Complex fluids exhibit structure on a wide range of length and time scales, and hierarchical approaches are necessary to investigate all facets of their often unusual properties. The study of idealized coarse-grained models at different…
Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under…
A Monte Carlo algorithm to simulate the isothermal recrystallization process of snow is presented. The snow metamorphism is approximated by two mass redistribution processes, surface diffusion and sublimation-deposition. The algorithm is…
The recent decades have seen various attempts at accelerating the process of developing materials targeted towards specific applications. The performance required for a particular application leads to the choice of a particular material…
The combination of theory and simulation is necessary in the investigation of properties of complex systems where each method alone cannot do the task properly. Theory needs simulation to test ideas and to check approximations. Simulation…
Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…
When performing large-scale, high-performance computations of multi-physics applications, it is common to limit the complexity of physics sub-models comprising the simulation. For a hierarchical system of coal boiler simulations a…
This Perspective critically assesses recent advances in ultrafast sintering and highlights open scientific questions and emerging technological opportunities. Mechanistic studies of flash sintering indicate that the flash event initiates as…
Several recently proposed semi--automatic and fully--automatic coarse--graining schemes for polymer simulations are discussed. All these techniques derive effective potentials for multi--atom units or super--atoms from atomistic…