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A mesoscopic multi-particle collision model for fluid dynamics is generalized to incorporate the chemical reactions among species that may diffuse at different rates. This generalization provides a means to simulate reaction-diffusion…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
Percolation is the simplest fundamental model in statistical mechanics that exhibits phase transitions signaled by the emergence of a giant connected component. Despite its very simple rules, percolation theory has successfully been applied…
Given a set of inelastic material models, a microstructure, a macroscopic structural geometry, and a set of boundary conditions, one can in principle always solve the governing equations to determine the system's mechanical response.…
Multi-scale structures are prevalent in both natural and artificial systems, as they can handle increasing complexity. Several terms are employed almost interchangeably across various application domains to refer to the multi-scale concept…
We investigate the application of conformable derivatives to model critical phenomena near continuous phase transitions. By incorporating a deformation parameter into the differential structure, we derive unified expressions for…
In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales.…
Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual problems of thermodynamic consistency. In this work we present…
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…
Accurate and efficient prediction of multi-scale flows remains a formidable challenge. Constructing theoretical models and numerical methods often involves the design and optimization of parameters. While gradient descent methods have been…
Scaling ideas and renormalization group approaches proved crucial for a deep understanding and classification of critical phenomena in thermal equilibrium. Over the past decades, these powerful conceptual and mathematical tools were…
Many biological and physical systems exhibit behaviour at multiple spatial, temporal or population scales. Multiscale processes provide challenges when they are to be simulated using numerical techniques. While coarser methods such as…
Multiscale and multiphysics applications are now commonplace, and many researchers focus on combining existing models to construct combined multiscale models. Here we present a concise review of multiscale applications and their source…
We construct a thermodynamic model for theoretical calculation of the boiling process of multicomponent mixtures of hydrocarbons (e.g., crude oil). The model governs kinetics of the mixture composition in the course of the distillation…
Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…
The numerical simulation of multiphase flows involving dispersed components with large scale disparities, such as the collisions between millimeter-sized bubbles and micron-sized mineral particles in flotation, poses a significant…
We construct a collision model description of the thermalization of a finite many-body system by using careful derivation of the corresponding Lindblad-type master equation in the weak coupling regime. Using the example of two level target…
In fire spread simulations, heat transfer and pyrolysis are processes to describe the thermal degradation of solid material. In general, the necessary material parameters cannot be directly measured. They are implicitly deduced from micro-…
Atomic layer deposition (ALD) is a promising technique to functionalize particle surfaces for energy applications including energy storage, catalysis, and decarbonization. In this work, we present a set of models of ALD particle coating to…
We introduce a one-parameter deformation for one-dimensional (1D) quantum lattice models, the hyperbolic deformation, where the scale of the local energy is proportional to cosh lambda j at the j-th site. Corresponding to a 2D classical…