Digital twins are rigorous mathematical models that can be used to represent the operation of real systems. This connection allows for deeper understanding of the actual states of the analyzed system through estimation of variables that are difficult to measure otherwise. In this context, the present manuscript describes the successful implementation of a digital twin to represent a four-stage multi-effect evaporation train from an industrial sugar-cane processing unit. Particularly, the complex phenomenological effects, including the coupling between thermodynamic and fluid dynamic effects, and the low level of instrumentation in the plant constitute major challenges for adequate process operation. For this reason, dynamic mass and energy balances were developed, implemented and validated with actual industrial data, in order to provide process information for decision-making in real time. For example, the digital twin was able to indicate failure of process sensors and to provide est... [more]

Carbon solution loss reaction of coke gasification is one of the most important reasons for coke deterioration and degradation in a blast furnace. It also affects the permeability of gas and fluids, as well as stable working conditions. In this paper, a three dimensional model is established based on the operational parameters of blast furnace B in Bayi Steel. The model is then used to calculate the effects of oxygen enrichment, coke oven gas injection, and steel scrap charging on the carbon solution loss ratio of coke in the blast furnace. Results show that the carbon solution loss ratio of coke gasification for blast furnace B is almost 20% since the results of a model are probably only indicative. The oxygen enrichment and the addition of steel scrap can reduce the carbon solution loss ratio with little effect on the working condition. However, coke oven gas injection increases the carbon solution loss ratio. Therefore, coke oven gas should not be injected into the blast furnace unl... [more]

Metal−organic frameworks (MOFs) are the porous, crystalline structures made of metal−ligands and organic linkers that have applications in gas storage, gas separation, and catalysis. Several experimental and computational tools have been developed over the past decade to investigate the performance of MOFs for such applications. However, the experimental synthesis of MOFs is still empirical and requires trial and error to produce desired structures, which is due to a limited understanding of the mechanism and factors affecting the crystallization of MOFs. Here, we show for the first time a comprehensive kinetic model coupled with population balance model to elucidate the mechanism of MOF synthesis and to estimate size distribution of MOFs growing in a solution of metal−ligand and organic linker. The oligomerization reactions involving metal−ligand and organic linker produce secondary building units (SBUs), which then aggregate slowly to yield MOFs. The formation of secondary building u... [more]

Heat stimulation of coalbed methane (CBM) reservoirs has remarkable promotion to gas desorption that enhances gas recovery. However, coalbed deformation, methane delivery and heat transport interplay each other during the stimulation process. This paper experimentally validated the evolutions of gas sorption and coal permeability under variable temperature. Then, a completely coupled heat-gas-coal model was theoretically developed and applied to a computational simulation of CBM thermal recovery based on a finite element approach of COMSOL with MATLAB. Modeling and simulation results show that: Although different heat-gas-coal interactions have different effects on CBM recovery, thermal stimulation of coalbed can promote methane production effectively. However, CBM thermal recovery needs a forerunner heating time before the apparent enhancement of production. The modeling and simulation results may improve the current cognitions of CBM thermal recovery.

In this work, we employed a computational fluid dynamics (CFD)-based model with a Eulerian multiphase approach to simulate the fluidization hydrodynamics in biomass gasification processes. Air was used as the gasifying/fluidizing agent and entered the gasifier at the bottom which subsequently fluidized the solid particles inside the reactor column. The momentum exchange related to the gas-phase was simulated by considering various viscous models (i.e., laminar and turbulence models of the re-normalisation group (RNG), k-ε and k-ω). The pressure drop gradient obtained by employing each viscous model was plotted for different superficial velocities and compared with the experimental data for validation. The turbulent model of RNG k-Ɛ was found to best represent the actual process. We also studied the effect of air distributor plates with different pore diameters (2, 3 and 5 mm) on the momentum of the fluidizing fluid. The plate with 3-mm pores showed larger turbulent viscosities above th... [more]

This editorial provides a brief overview of the Special Issue “Modeling and Simulation of Energy Systems.” This Special Issue contains 21 research articles describing some of the latest advances in energy systems engineering that use modeling and simulation as a key part of the problem-solving methodology. Although the specific computer tools and software chosen for the job are quite variable, the overall objectives are the same—mathematical models of energy systems are used to describe real phenomena and answer important questions that, due to the hugeness or complexity of the systems of interest, cannot be answered experimentally on the lab bench. The topics explored relate to the conceptual process design of new energy systems and energy networks, the design and operation of controllers for improved energy systems performance or safety, and finding optimal operating strategies for complex systems given highly variable and dynamic environments. Application areas include electric powe... [more]

Monitoring and control of the blast furnace hearth is critical to achieve the required production levels and adequate process operation, as well as to extend the campaign length. Because of the complexity of the draining, the outflows of iron and slag may progress in different ways during tapping in large blast furnaces. To categorize the hearth draining behavior, principal component analysis (PCA) was applied to two extensive sets of process data from an operating blast furnace with three tapholes in order to develop an interpretation of the outflow patterns. Representing the complex outflow patterns in low dimensions made it possible to study and illustrate the time evolution of the drainage, as well as to detect similarities and differences in the performance of the tapholes. The model was used to explain the observations of other variables and factors that are known to be affected by, or affect, the state of the hearth, such as stoppages, liquid levels, and tap duration.

Inhaled radon status in the laneways of some Chinese stone-coal mines is a cause of concern. In this study, computational fluid dynamics simulations were employed to investigate three flowrates of the dilution gas (2.5, 5, and 7.5 m3/s) and radon distributions at realistic breathing levels (1.6, 1.75, and 1.9 m). The results showed that there are obvious jet-flow, backflow, and vortex zones near the heading face, and a circulation flow at the rear of the laneway. A high radon concentration area was found to be caused by the mining machinery. As the ventilation rate increased, the radon concentrations dropped significantly. An airflow of 7.5 m3/s showed the best dilution performance: The maximum radon concentration decreased to 541.62 Bq/m3, which is within the safe range recommended by the International Commission on Radiological Protection. Annual effective doses for the three air flowrates were 8.61, 5.50, and 4.12 mSv.

In order to study the near-wall region flow characteristics in a low-specific-speed centrifugal impeller, based on ANSYS-CFX 15.0 software, Reynolds averaged Navier-Stokes (RANS) methods and renormalization group (RNG) k-ɛ turbulence model were used to simulate the whole flow field of a low specific speed centrifugal pump with five blades under different flow rates. Simulation results of external characteristics of the pump were in good agreement with experimental results. Profiles were set on the pressure side and suction side of impeller blades at the distances of 0.5 mm and 2 mm, respectively, to study the distributions of flow characteristics near the wall region of five groups of blades. The results show that the near-wall region flow characteristics of five groups of blades were similar, but the static pressure, relative velocity, cross flow velocity, and turbulent kinetic energy of profiles on the pressure side were quite different to those on the suction sides, and these charac... [more]

Collecting and highlighting novel developments that address existing as well as forthcoming challenges in the field of process modelling and simulation was the motivation for proposing this special issue on “Process Modelling and Simulation” in the journal Processes [...]

In the present study, we examine three-dimensional thin film flow over an angular rotating disk plane in the presence of nanoparticles. The governing basic equations are transformed into ordinary differential equations by using similarity variables. The series solution has been obtained by the homotopy asymptotic method (HAM) for axial velocity, radial velocity, darning flow, induced flow, and temperature and concentration profiles. For the sake of accuracy, the results are also clarified numerically with the help of the BVPh2- midpoint method. The effect of embedded parameters such as the Brownian motion parameter Nb, Schmidt number Sc, thermophoretic parameter and Prandtl number Pr are explored on velocity, temperature and concentration profiles. It is observed that with the increase in the unsteadiness factor S, the thickness of the momentum boundary layer increases, while the Sherwood number Sc, with the association of heat flow from sheet to fluid, reduces with the rise in S and r... [more]

Argon stirring is one of the most widely used metallurgical methods in the secondary refining process as it is economical and easy, and also an important refining method in clean steel production. Aiming at the issue of poor homogeneity of composition and temperature of a bottom argon blowing ladle molten steel in a Chinese steel mill, a 1:5 water model for 110 t ladle was established, and the mixing time and interface slag entrainment under the different conditions of injection modes, flow rates and top slag thicknesses were investigated. The flow dynamics of argon plume in steel ladle was also discussed. The results show that, as the bottom blowing argon flow rate increases, the mixing time of ladle decreases; the depth of slag entrapment increases with the argon flow rate and slag thickness; the area of slag eyes decreases with the decrease of the argon flow rate and increase of slag thickness. The optimum argon flow rate is between 36−42 m3/h, and the double porous plugs injection... [more]

A heat-exchanger/reactor (HEX reactor) is a kind of plug-flow chemical reactor which combines high heat transfer ability and chemical performance. It is a compact reactor designed under the popular trend of process intensification in chemical engineering. Previous studies have investigated its characteristics experimentally. This paper aimed to develop a general numerical model of the HEX reactor for further control and diagnostic use. To achieve this, physical structure and hydrodynamic and thermal performance were studied. A typical exothermic reaction, which was used in experiments, is modeled in detail. Some of the experimental data without reaction were used for estimating the heat transfer coefficient by genetic algorithm. Finally, a non-linear numerical model of 255 calculating modules was developed on the Matlab/Simulink platform. Simulations of this model were done under conditions with and without chemical reactions. Results were compared with reserved experimental data to sh... [more]

The idling behavior of the reactor coolant pump is referred to as an important indicator of the safe operation of the nuclear power system, while the idling transition process under the power failure accident condition is developed as a transient flow process. In this process, the parameters such as the flow rate, speed, and head of the reactor coolant pump are all nonlinear changes. In order to ensure the optimal idling behavior of the reactor coolant pump under the power cutoff accident condition, this manuscript takes the guide vanes of the AP1000 reactor coolant pump as the subject of this study. In this paper, the mathematical model of idling speed and flow characteristic curve of reactor coolant pump under the power failure condition were proposed, while the hydraulic modeling database of different vane structure parameters was modeled based on the orthogonal optimization schemes. Furthermore, based on the mathematical modeling framework of multiple linear regressions, the mathem... [more]

The removal of undesirable compounds such as CO2 and NO2 from incineration and natural gas is essential because of their harmful influence on the atmosphere and on the reduction of natural gas heating value. The use of membrane contactor for the capture of the post-combustion NO2 and CO2 had been widely considered in the past decades. In this study, membrane contactor was used for the simultaneous absorption of CO2 and NO2 from a mixture of gas (5% CO2, 300 ppm NO2, balance N2) with aqueous sodium hydroxide solution. For the first time, a mathematical model was established for the simultaneous removal of the two undesired gas solutes (CO2, NO2) from flue gas using membrane contactor. The model considers the reaction rate, and radial and axial diffusion of both compounds. The model was verified and validated with experimental data and found to be in good agreement. The model was used to examine the effect of the flow rate of liquid, gas, and inlet solute mole fraction on the percent rem... [more]

Natural gas demand has increased rapidly across the globe in the last decade, and it is set to play an important role in meeting future energy requirements. Natural gas is mainly produced from fossil fuel and is a side product of crude oil produced beneath the earth’s crust. Materials hazardous to the environment, like CO2, H2S, and C2H4, are present in raw natural gas. Therefore, purification of the gaseous mixture is required for use in different industrial applications. A comprehensive computational fluid dynamics (CFD) model was proposed to perform the separation of natural gas from other gases using membrane modules. The CFD technique was utilized to estimate gas flow variations in membrane modules for gas separation. CFD was applied to different membrane modules to study gas transport through the membrane and flux, and to separate the binary gas mixtures. The different parameters of membrane modules, like feed and permeate pressure, module length, and membrane thickness, have bee... [more]

A pump is one of the most important machines in the processes and flow systems. The operation of multistage centrifugal pumps could generate pressure fluctuations and instabilities that may be detrimental to the performance and integrity of the pump. In this paper, a numerical study of the influence of pressure fluctuations and unsteady flow patterns was undertaken in the pump flow channel of three configurations with different diffuser vane numbers. It was found that the amplitude of pressure fluctuation in the diffuser was increased gradually with the increase in number of diffuser vanes. The lower number of diffuser vanes was beneficial to obtain a weaker pressure fluctuation intensity. With the static pressure gradually increasing, the effects of impeller blade passing frequency attenuated gradually, and the effect of diffuser vanes was increased gradually.

Grain structure and macrosegregation are two important aspects to assess the quality of direct chill (DC) cast billets, and the phenomena responsible for their formation are strongly interacted. Transient modeling of grain structure and macrosegregation during DC casting is achieved with a cellular automaton (CA)−finite element (FE) model, by which the macroscopic transport is coupled with microscopic relations for grain growth. In the CAFE model, a two-dimensional (2D) axisymmetric description is used for cylindrical geometry, and a Lagrangian representation is employed for both FE and CA calculations. This model is applied to the DC casting of two industrial scale Al-6.0 wt % Cu round billets with and without grain refiner. The grain structure and macrosegregation under thermal and solutal convection are studied. It is shown that the grain structure is fully equiaxed in the grain-refined billet, while a fine columnar grain region and a coarse columnar grain region are formed in the n... [more]

A self-priming centrifugal pump can be used in various areas such as agricultural irrigation, urban greening, and building water-supply. In order to simulate the gas-water two-phase flow in the self-priming process of a self-priming centrifugal pump, the unsteady numerical calculation of a typical self-priming centrifugal pump was performed using the ANSYS Computational Fluid X (ANSYS CFX) software. It was found that the whole self-priming process of a self-priming pump can be divided into three stages: the initial self-priming stage, the middle self-priming stage, and the final self-priming stage. Moreover, the self-priming time of the initial and final self-priming stages accounts for a small percentage of the whole self-priming process, while the middle self-priming stage is the main stage in the self-priming process and further determines the length of the self-priming time.

In this work, a three-dimensional volume-of-fluid computational fluid dynamics (VOF-CFD) model was developed for a coagulation bath of the dry-jet wet spinning (DJWS) process for the production of polyacrylonitrile (PAN)-based carbon fiber under long-term operating conditions. The PAN-fiber was assumed to be a deformable porous zone with variations in moving speed, porosity, and permeability. The Froude number, interpreted as the wave-making resistance on the liquid surface, was analyzed according to the PAN-fiber wind-up speed ( v P A N ). The effect of the PAN speed on the reflection and wake flow formed by drag between a moving object and fluid is presented. A method for tracking the wave amplitude with time is proposed based on the iso-surface of the liquid volume fraction of 0.95. The wave signal for 30 min was divided into the initial and resonance states that were distinguished at 8 min. The maximum wave amplitude was less than 0.5 mm around the PAN-fiber inlet nozzle... [more]

With the development of computing power, the simulation of circulating fluidized bed (CFB) has developed from riser-simplified simulation to riser-only simulation, then to full-loop simulation. This paper compared these three methods based on pilot-scale CFB experiment data to find the scope of application of each method. All these simulations, using the Eulerian−Eulerian two-fluid model with the kinetic theory of granular theory, were conducted to simulate a pilot-scale CFB. The hydrodynamics, such as pressure balance, solids holdup distribution, solids velocity distribution, and instantaneous mass flow rates in the riser or CFB system, were investigated in different simulations. By comparing the results from different methods, it was found that riser-simplified simulation is not sufficient to obtain accurate hydrodynamics, especially in higher solids circulating rates. The riser-only simulation is able to make a reasonable prediction of time-averaged behaviors of gas−solids in most p... [more]

As of today, industrial process development for liquid-liquid extraction and scale-up of extraction columns is based on an experimental procedure that requires tests in pilot-scale. This methodology consumes large amounts of material and time and the utilized scale-up equations are crude estimates including considerable safety margins. This approach is practical for well-known systems or low-value products coupled with high production scale, where such a scale-up methodology has less impact on the overall profitability. However, for new high-value products in biologics manufacturing, a process development based on process understanding and the use of validated process models is imperative. Therefore, a distinct and quantitative validation workflow for liquid-liquid extraction modeling is presented on the example of two complex feed mixtures. Monte-Carlo simulations based on the presented model parameter determination concept result for both examples in prediction accuracy comparable to... [more]

The analysis of solar thermal systems through numerical simulation is of great importance, since it allows predicting the performance of many configurations in any location and under different climatic conditions. Most of the simulation tools are commercial and require different degrees of training; therefore, it is important to develop simple and reliable methodologies to obtain similar results. This study presents a parametric methodology to size stationary solar collector fields, with operating temperatures up to 150 °C. The costs of the collector loop piping and the pumping power of different series−parallel arrays is considered. The proposed tool was validated with experimental data and through simulations using commercial software. The tool allows establishing series−parallel arrays and calculates the volume of the storage tank according to the thermal load. The calculation is based on the system energy balance, where the mass flow and the heat losses in the interconnections of t... [more]

This study tested the effectiveness of using dynamic yield strength (DYS) and shear-cell experiments to calibrate the following discrete-element-method (DEM) parameters: surface energy, and the coefficients of sliding and rolling friction. These experiments were carried out on cohesive granules, and DEM models were developed for these experiment setups using the JKR cohesion contact model. Parameter-sensitivity analysis on the DYS model showed that the DYS results in the simulations were highly sensitive to surface energy and were also impacted by the values of the two friction coefficients. These results indicated that the DYS model could be used to calibrate the surface energy parameter once the friction coefficients were fixed. Shear-cell sensitivity analysis study found that the influence of surface energy on the critical-state shear value cannot be neglected. It was inferred that the shear-cell model has to be used together with the DYS model to identify the right set of friction... [more]

The examples of phase equilibria in binary systems, solid/liquid (SLE), liquid/liquid (LLE), vapor/liquid (VLE), as well as liquid/liquid equilibria in ternary systems mainly containing ionic liquids (ILs), or the infragrance materials, or pharmaceuticals with molecular organic solvents, such as an alcohol, or water, or hydrocarbons, are presented. The most popular correlation methods of the experimental phase equilibrium data are presented, related to the excess Gibbs free energy models such as Wilson, universal-quasichemical, UNIQUAC and non-random two-liquid model, NRTL as well as several popular theories for the modeling of the phase equilibria and excess molar enthalpy, HE in binary or ternary mixtures are presented: the group contribution method (Mod. UNIFAC) and modified UNIFAC model for pharmaceuticals and lattice theory based on non-random hydrogen bonding (NRHB). The SLE, LLE, or VLE and HE of these systems may be described by the Perturbed-Chain Polar Statistical Associating... [more]