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The coking process is composed of two main stages: drying process and pyrolysis of coal. A heat and mass transfer model was developed to simulate the drying process of coal. The mechanisms of heat and mass transfer described in the model…

Textile drying is a key operation in the textile production cycle as it represents one of the most energy-intensive stages and plays a critical role in determining both product quality and overall process efficiency. In this work we propose…

A scattering model is developed for ultracold molecular collisions, which allows inelastic processes, chemical reactions, and complex formation to be treated in a unified way. All these scattering processes and various combinations of them…

Determining the melting curves of materials up to high pressures has long been a challenge experimentally and theoretically. A large class of materials, including most metals, has been shown to exhibit hidden scale invariance, an…

We present a novel thermodynamically guided, low-noise, time-scale bridging, and pertinently efficient strategy for the dynamic simulation of microscopic models for complex fluids. The systematic coarse-graining method is exemplified for…

Additive Manufacturing (AM) is a manufacturing paradigm that builds three-dimensional objects from a computer-aided design model by successively adding material layer by layer. AM has become very popular in the past decade due to its…

Process modeling (PM) in software engineering involves a specific way of understanding the world. In this context, philosophical work is not merely intrinsically important; it can also stand up to some of the more established software…

Discrete element modelling (DEM) is one of the most efficient computational approaches to the fracture processes of heterogeneous materials on mesoscopic scales. From the dynamics of single crack propagation through the statistics of crack…

The investigation of freezing transitions of single polymers is computationally demanding, since surface effects dominate the nucleation process. In recent studies we have systematically shown that the freezing properties of flexible,…

We present a multi-model simulation approach, targeted at understanding the behavior of comminution and the effect of grinding aids (GAs) in industrial cement mills. On the atomistic scale we use Molecular Dynamics (MD) simulations with…

The physical processes at the interface of a low-temperature plasma and a solid are extremely complex. They involve a huge number of elementary processes in the plasma, in the solid as well as charge, momentum and energy transfer across the…

Polymers consisting of more than one type of monomer, known as copolymers, are vital to both living and synthetic systems. Copolymerisation has been studied theoretically in a number of contexts, often by considering a Markov process in…

A multiphysics modeling approach for heat conduction in metal hydride powders is presented, including particle shape distribution, size distribution, granular packing structure, and effective thermal conductivity. A statistical geometric…

This work presents a microscale approach for simulating the dielectrophoresis (DEP) assembly of polarizable particles under an external electric field. The model is shown to capture interesting dynamical and topological features, such as…

The deformability of soft condensed matter often requires modelling of hydrodynamical aspects to gain quantitative understanding. This, however, requires specialised methods that can resolve the multiscale nature of soft matter systems. We…

Residual stress and plastic strain in additive manufactured materials can exhibit significant microscopic variation at the powder scale, profoundly influencing the overall properties of printed components. This variation depends on…

Algorithms for simulating complex physical systems or solving difficult optimization problems often resort to an annealing process. Rather than simulating the system at the temperature of interest, an annealing algorithm starts at a…

The high-pressure dynamics of a computer-modeled silica melt is studied in the framework of the mode-coupling theory of the glass transition (MCT) using static-structure input from molecular-dynamics (MD) computer simulation. The theory…

A set of programs for the numerical simulation of the diffusion decomposition processes was developed by using simulation methods, kinetic and particle method. The complex has been validated on the model system Ni-Al by the growth of -phase…

Here, we review the basic concepts and applications of the phase-field-crystal (PFC) method, which is one of the latest simulation methodologies in materials science for problems, where atomic- and microscales are tightly coupled. The PFC…