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Computational Thermodynamics and Kinetics There have been several types of approaches involving Computational Thermodynamics and Kinetics, which prove to be very successful in modeling and simulations of various materials: CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry), first-principles calculations (e.g., ab initio, DFT-Density Function Theory), MD (Molecular-Dynamics simulations), MC (Monte-Carlo simulations), Phase-Field simulations, CFD (Computational Fluid Dynamics), FEM/FDM (Finite Element Methods & Finite Difference Methods), among others.
Table 2 lists many kinetic simulation types applicable to problems of scientific and practical interests.
Simulation of inter-diffusion phenomena in a complex diffusion couple between IN100 and IN738 alloys.
Simulation of inter-diffusion phenomena during MCrAl-coating on a Ni-based superalloy substrate.
The TC-MATLAB Toolbox has been used in a process simulation model developed at SSAB Tunnplåt in Borlänge, Sweden.

It was found that a certain accumulation of spheres occurs due to an increase in the time for simulation.
Also, the basic boundary conditions that need to be set in the simulation are partially covered.
Seyyedbagheri, CFD modeling of black powder particles deposition in 3D 90-degree bend of natural gas pipelines.
Zhyhlo, Computer simulation modeling of an inhomogeneous medium with ellipse-shaped irregular elements.
Veretennikova, Development of a 3d computer simulation model using C++ methods.

Modelling and simulations are good attempts to describe the flotation process without requiring further experiments.
Models have been built to correlate the flotation operating parameters such as gas bubble size and gas flowrate to the oil-water separation efficiency using response surface methodology (RSM), fuzzy logic, kinetic model and CFD model [23]–[28].
Eades, “A multiphase CFD model of DAF process,” 2001, doi: 10.2166/wst.2001.0488

In case of starved lubrication for example, reservoir-effects are identified in simulations,cf. [12].
For a selection of required forces and suitable materials for the tools simulation models of the combined process were designed in the simulation software simufact.forming 11.0.
Required forces and stresses in the tools were determined by numerical simulations.
In numerical simulations the maximum required force was determined to 1,400 kN.
A.: CFD analysis of a low friction pocketed pad bearing.

Numerical Method The numerical simulation is performed by the finite volume based on the commercial CFD package FLUENT.
Sagaut, Simulation of a viscous compressible flow past a circular cylinder with higher-order discontinuous Galerkin methods, Comput.

Wu et al, Integrated simulation of advanced protective gas electro-slag remelting for the production of high-quality steels(ISA-PESR), in: Final report Contract NoRFSR-CT-2004-00027, 1 (2009) 150
Holzgruber, Influence of the Frequency of the Applied AC Current on the Electroslag Remelting Process, in: CFD Modeling and Simulation in Materials Proc., (2012) 139-148

Simulations have been performed with relative tolerance 10-4 and absolute one 10-5.
The comparison between the results of the 2D and 3D numerical simulations and the experimental outcomes are shown in Fig. 3.
A final consideration is deserved by the effect of the porosity value on the results of the numerical simulations for metal-foam loaded PCMs.
At the end of the simulations, the liquid fraction does not reach 70% with pure PCMs, whilst it grows rapidly up to 100% with composite PCMs.
Shukla, Experimental validation of an air-PCM storage unit comparing the effective heat capacity and enthalpy methods through CFD simulations, Energy 155 (2018) 495–503

(a) (b) Fig. 6 (a) Effect of operating temperature on cell voltage and current density (b) Effect of operating temperature on cell power density and current density The performance curve simulation of the effect of operating temperature on the cell’s current density and voltage is shown in Fig. 6 (a).
The simulations have been performed on the basis of standard physical parameters of standard cell properties and its geometry shown in Table 1.
Kendall, CFD to predict temperature profile for scale up of micro tubular SOFC stacks, J.

A uniform RH distribution within the print volume was the goal of the study, which combined experimental testing with computational fluid dynamics (CFD) simulations.
Dwiyati, Simulation of temperature distribution in 3D printing heated chamber on orientation and temperature variations with ABS material,vol. 2596, 2023

Lima, On the Use of CFD in Thermal Analysis of Industrial Hollow Ceramic Brick, Diffus.
ARAÚJO, Numerical simulation via CFD of industrial ceramic brick drying, Ph.D.