Processes, Volume 7, Issue 8 (August 2019) – 72 articles

The performance of a CO₂ double-pipe evaporator was studied through experiments and a simulation model that was established by the steady-state distribution parameter method and experimentally verified while using a CO₂ transcritical water‒water heat pump system. The effects of different operating parameters on heat transfer performance were studied over a range of evaporation temperatures (−5 to 5 °C), mass velocity (100‒600 kg/m²s), and heat flux (5000‒15,000 W/m²). It was found that the dryout quality increased at a small evaporation temperature, a large mass velocity, and a small heat flux. The simulation yield means relative error (RE) of heat transfer for the evaporation temperature and that of the CO₂ pressure drop for the chilled water inlet temperature were 5.21% and 3.78%, respectively. The effect of tube diameter on the performance of CO₂ double-pipe evaporator is probed through simulations. At the same time, this paper defines a parameter $\mathsf{\alpha }$ , which is the proportion of the pre-dryout region to the whole heat transfer region. A larger $\mathsf{\alpha }$ value is desirable. A further theoretical basis is provided for designing an efficient and compact CO₂ evaporator. Full article

In this work, a closed-loop identification method based on a reinforcement learning algorithm is proposed for multiple-input multiple-output (MIMO) systems. This method could be an attractive alternative solution to the problem that the current frequency-domain identification algorithms are usually dependent on the attenuation factor. With this method, after continuously interacting with the environment, the optimal attenuation factor can be identified by the continuous action reinforcement learning automata (CARLA), and then the corresponding parameters could be estimated in the end. Moreover, the proposed method could be applied to time-varying systems online due to its online learning ability. The simulation results suggest that the presented approach can meet the requirement of identification accuracy in both square and non-square systems. Full article

The numerical method was used to investigate heat and moisture transport during dehydration of bananas from microwave heating. COMSOL multi-physics software was employed to perform the simulation task. A banana is defined as a porous medium. It has constituents of water, vapor, air as the liquid phase and a solid porous matrix. The numerical results of this study were validated with experimental data. The profiles of moisture, vapor and pressure are discussed in this study. Moreover, the effects of the ripening stages of the banana are examined. A higher heat flux was observed from the beginning period along with the increasing time steps until 50 s. Heat generation decreased during 50 s to 60 s, coinciding with a small rise in temperature, but the temperature gradient remained constant. The temperature distribution of both unripe and ripe banana samples was non-uniform. At the center of the banana, the temperature increased rapidly and reached its highest temperature with the negative temperature gradient toward the boundary surface. More heat generation was observed around the center region of the banana. This was due to higher moisture in comparison with the boundary surface. Heat and moisture were transported from the center of the banana to its surface. The water convective flux peaked around 11 mm from the center. The vapor pressure peaked at the center for all cases. Less heat generation within unripe bananas was observed due to the lower moisture content. Full article

In the last few years, the use of ionic liquid-based membranes has gained importance in a wide variety of separation processes due to the unique properties of ionic liquids. The aim of this work is to analyze the transport of nutrients through polymer inclusion membranes based on different concentrations of methyltrioctylammonium chloride, in order to broaden the application range of these kinds of membranes. Calcium chloride (CaCl₂) and sodium hydrogen phosphate (Na₂HPO₄) nutrients were used at the concentration of 1 g·L⁻¹ in the feeding phase. The evolution of the concentration in the receiving phase over time (168 h) was monitored and the experimental data fitted to a diffusion-solution transport model. The results show very low permeation values for CaCl₂. By contrast, in the case of Na₂HPO₄ the permeation values were higher and increase as the amount of ionic liquid in the membrane also increases. The surface of the membranes was characterized before and after being used in the separation process by scanning electron microscopy coupled to energy dispersive X-Ray spectroscopy (SEM–EDX) and elemental mapping analysis. The SEM–EDX images show that the polymer inclusion membranes studied are stable to aqueous solution contacting phases and therefore, they might be used for the selective transport of nutrients in separation processes. Full article

Due to environmental considerations, environmental sustainability has become the main target of contemporary organizations, which has a direct influence on increasing their performance. The purpose of this study was to present the efficiency of green business process optimization for the performances of mining entities. Quantitative research was carried out on a sample of 209 people in an economic entity in the mining industry. The results of the study indicated real possibilities to achieve the objectives set in the research undertaken. Using business process management, the authors examined how green business processes can be optimized in a Romanian mining entity. The main results determined the degree of pollution from suspended and sedimentary dust particles due to coal production from the mining entity that was studied. Moreover, the present research proved that certain key environmental indicators underlie the performance and optimization of green business processes. The practical implications of this study are to respect and continually improve the management of the processes of activities, to reduce the costs of depollution and increase the performances. Full article

With the increasing use of Computational Fluid Dynamics to investigate multiphase flow scenarios, modelling surface tension effects has been a topic of active research. A well known associated problem is the generation of spurious velocities (or currents), arising due to inaccuracies in calculations of the surface tension force. These spurious currents cause nonphysical flows which can adversely affect the predictive capability of these simulations. In this paper, we implement the Continuum Surface Force (CSF), Smoothed CSF and Sharp Surface Force (SSF) models in OpenFOAM. The models were validated for various multiphase flow scenarios for Capillary numbers of 10 ${}^{-3}$ –10. All the surface tension models provide reasonable agreement with benchmarking data for rising bubble simulations. Both CSF and SSF models successfully predicted the capillary rise between two parallel plates, but Smoothed CSF could not provide reliable results. The evolution of spurious current were studied for millimetre-sized stationary bubbles. The results shows that SSF and CSF models generate the least and most spurious currents, respectively. We also show that maximum time step, mesh resolution and the under-relaxation factor used in the simulations affect the magnitude of spurious currents. Full article

In the current research, a high-pressure submerged cavitation jet is investigated numerically. A cavitation model is created considering the effect of shear stress on cavitation formation. As such, this model is developed to predict the cavitation jet, and then the numerical results are validated by high-speed photography experiment. The turbulence viscosity of the renormalization group (RNG) k-ε turbulence model is used to provide a flow field for the cavitation model. Furthermore, this model is modified using a filter-based density correction model (FBDCM). The characteristics of the convergent-divergent cavitation nozzle are investigated in detail using the current CFD simulation method. It is found that shear stress plays an important role in the cavitation formation in the high-pressure submerged jet. In the result predicted by the Zwart-Gerber-Belamri (ZGB) cavitation model, where critical static pressure is used for the threshold of cavitation inception, the cavitation bubble only appears at the nozzle outlet and the length of the cavity is much shorter than the actual length captured by the high-speed photography experiment. When the shear stress term is added to the critical pressure, the length of the predicted cavity is close to the experimental result and three phenomena of the jet are captured, namely, growth, shedding, and collapsing, which agrees well with the experimental high-speed image. According to the orthogonal analysis based on the simulation result, when the jet power is unchanged, the main geometry parameter of the divergent-convergent nozzle that affects the jet performance is the divergent angle. For the nozzle with three different divergent angles of 40°, 60°, and 80°, the one with the medium angle generates the most intensive cavitation cloud, while the small one shows the weakest cavitation performance. The obtained simulation result is confirmed by cavitation erosion tests of the Al1060 plate using these three nozzles. Full article

This paper proposes a perturbation estimation-based nonlinear adaptive control (NAC) for a voltage-source converter-based high voltage direct current (VSC-HVDC) system which is applied to interconnect offshore large-scale wind farms to the onshore main grid in order to enhance the fault ride-through (FRT) capability of Type-4 wind energy conversion systems (WECS). The VSC-HVDC power transmission system is regraded as a favourable solution for interconnecting offshore wind farms. To improve the FRT capability of offshore power plants, a de-loading strategy is investigated with novel advanced control of the VSC-HVDC systems. The proposed NAC does not require an accurate and precise model and full state measurements since the combinatorial effects of nonlinearities, system parameter uncertainties, and external disturbances are aggregated into a perturbation term, which are estimated by a high-gain perturbation observer (HGPO) and fully compensated for. As the proposed NAC is adaptive to system model uncertainties (e.g., mismatched output impedance of the converters and the line impedance of transmission line), time-varying disturbance (e.g., AC grid voltage sags and line to ground faults), and unknown time-varying nonlinearities of the power-electronic system (e.g., unmodelled dynamics existed in valve and VSC phase-locked loop system), a significant robustness can be provided by the de-loading strategy to enhance the FRT capability. Simulation results illustrated that the proposed strategy can provide improved dynamic performance in the case of operation with a variety of reduced voltage levels and improved robustness against model uncertainties and mismatched system parameters comparing with conventional vector control. Full article

Numerous laboratory tests are used to determine the appropriateness of new formulations in the development process in the paint and coatings industry. New formulations are most often functionally inadequate, unacceptable for environmental or health reasons, or too expensive. Formulators are obliged to repeat laboratory tests until one of the formulations fulfills the minimum requirements. This is cumbersome, slow, and expensive, and can cause ecological problems, wasting materials on tests that do not produce the desired results. The purpose of this research was to find out if there might be a better way forward to increase efficiency and free up formulators to focus on new products. In this experiment, a new paints and coatings development process was redesigned based on the potential benefits of formulation digitalization. Instead of laboratory testing, a digital platform was used that has been developed and stocked with relevant, up-to-date, and complete, usable data. This study found that, by going digital, developers could vastly reduce non-value-added activities in the development process (by as much as 70%) and significantly shorten the entire process throughput time (by up to 48%). Using digital tools to facilitate the development process appears to be a possible way forward for the paint and coatings industry, saving time, materials, and money and protecting the environment. Full article

The structures and electronic properties of monolayer arsenene doped with Al, B, S and Si have been investigated based on first-principles calculation. The dopants have great influences on the properties of the monolayer arsenene. The electronic properties of the substrate are effectively tuned by substitutional doping. After doping, NO adsorbed on four kinds of substrates were investigated. The results demonstrate that NO exhibits a chemisorption character on Al-, B- and Si-doped arsenene while a physisorption character on S-doped arsenene with moderate adsorption energy. Due to the adsorption of NO, the band structures of the four systems have great changes. It reduces the energy gap of Al- and B-doped arsenene and opens the energy gap of S- and Si-doped arsenene. The large charge depletion between the NO molecule and the dopant demonstrates that there is a strong hybridization of orbitals at the surface of the doped substrate because of the formation of a covalent bond, except for S-doped arsenene. It indicates that Al-, B- and Si-doped arsenene might be good candidates as gas sensors to detect NO gas molecules owning to their high sensitivity. Full article

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 estimates for the affected variables in real time, improving the robustness of the operation and constituting an important tool for process monitoring. Full article

There is 0.032% cobalt and 0.56% sulfur in the cobalt-bearing V–Ti tailings in the Panxi Region, with the metal sulfide minerals mainly including FeS₂, Fe_1−xS, Co₃S₄, and (Fe,Co)S₂, and the gangue minerals mainly including aluminosilicate minerals. The flotation process was used to recover cobalt and sulfur in the cobalt-bearing V–Ti tailings. The results showed that an optimized cobalt–sulfur concentrate with a cobalt grade of 2.08%, sulfur content of 36.12%, sulfur recovery of 85.79%, and cobalt recovery and 84.77% were obtained by flotation process of one roughing, three sweeping, and three cleaning under roughing conditions, which employed pulp pH of 8, grinding fineness of <0.074 mm occupying 80%, flotation concentration of 30%, and dosages of butyl xanthate, copper sulfate, and pine oil of 100 g/t, 30 g/t, and 20 g/t, respectively. Optimized one sweeping, two sweeping, and three sweeping conditions used a pulp pH of 9, and dosages of butyl xanthate, copper sulfate, and pine oil of 50 g/t, 15 g/t, 10 g/t; 25 g/t, 7.5 g/t, 5 g/t; 20 g/t, 5 g/t, 5 g/t, respectively. Optimized one cleaning, two cleaning, and three cleaning condition dosages of sodium silicate of 200 g/t, 100 g/t, 50 g/t, respectively. Study of analysis and characterization of cobalt–sulfur concentrate by X-ray diffraction (XRD), automatic mineral analyzer (MLA), scanning electron microscopy (SEM), and energy dispersive spectroscopy (EDS) showed that the main minerals in cobalt–sulfur concentrate are FeS_2, Co₃S₄ and (Fe,Co)S₂, of which FeS₂ and (Fe,Co)S₂ accounted for 65.64% and Co₃S₄ for 22.64%. Gangue minerals accounted for 11.72%. The element Co in (Fe,Co)S₂ is closely related to pyrite in the form of isomorphism, and the flotability difference between cobalt and pyrite is very small, which makes it difficult to separate cobalt and sulfur. Cobalt–sulfur concentrate can be used as raw material for further separation of cobalt and sulfur in smelting by pyrometallurgical or hydrometallurgical methods. Full article

The development of algorithms and methods for modelling flowsheets in the field of granular materials has a number of challenges. The difficulties are mainly related to the inhomogeneity of solid materials, requiring a description of granular materials using distributed parameters. To overcome some of these problems, an approach with transformation matrices can be used. This allows one to quantitatively describe the material transitions between different classes in a multidimensional distributed set of parameters, making it possible to properly handle dependent distributions. This contribution proposes a new method for formulating transformation matrices using population balance equations (PBE) for agglomeration and milling processes. The finite volume method for spatial discretization and the second-order Runge–Kutta method were used to obtain the complete discretized form of the PBE and to calculate the transformation matrices. The proposed method was implemented in the flowsheet modelling framework Dyssol to demonstrate and prove its applicability. Hence, it was revealed that this new approach allows the modelling of complex processes involving materials described by several interconnected distributed parameters, correctly taking into consideration their interdependency. Full article

Butterfly pea (Clitoria ternatea L.) is a traditional medicinal and edible herb, whose health-promoting benefits have been attributed to its phenolic constituents. In this study, the effects of enzymatic hydrolysis on total phenolic content (TPC) and total flavonoid content (TFC), antioxidant (2,2’-azino-bis(3-ethylbenzothiazoline-6-sulphonic acid) diammonium salt (ABTS), 2,2-diphenyl-1-picrylhydrazyl (DPPH), and ferric reducing antioxidant power (FRAP)) and antibacterial activities of raw and roasted (200 °C, 10–20 min) butterfly pea seeds were investigated. Roasting reduced the yield of seed aqueous extracts, but it increased the TPC and FRAP values, hence the reducing ability, of the extracts. Bromelain hydrolysis enhanced the TPC and TFC of the roasted seeds up to 2- and 18-fold higher, respectively. Trypsin hydrolysis drastically increased the TPC, but not TFC, of roasted seeds; trypsin-hydrolyzed, 20 min roasted sample had the highest TPC (54.07 μg gallic acid equivalent (GAE)/mg) among all samples. Bromelain hydrolysis significantly improved the antioxidant activity of the roasted seed samples, where the antioxidant activity of bromelain-hydrolyzed, 20 min roasted sample was about 50% greater than the non-hydrolyzed 20 min roasted sample. Trypsin hydrolysis raised the FRAP values of the 20 min roasted sample to 70.28 mg Fe(II) equivalent/g, the highest among all samples. Nevertheless, trypsin only weakly elevated the ABTS scavenging activity of the roasted samples, showing no enhancement of the DPPH scavenging activity. On the other hand, only bromelain hydrolysates of raw and 10 min roasted seeds were active against Staphylococcus aureus. Taken together, bromelain hydrolysis can be used to enhance the extractable phytochemical contents and antioxidant activity of roasted butterfly pea seeds. Full article

In recent years, thermal processing systems with integrated temperature control have been increasingly needed to achieve high quality and high performance. In this paper, responding to the growing demands for proper transient response and to provide more accurate temperature controls, a novel slow-mode-based control (SMBC) method is proposed for multi-point temperature control systems. In the proposed method, the temperature differences and the transient response of all points can be controlled and improved by making the output of the fast modes follow that of the slow mode. Both simulations and experiments were carried out, and the results were compared to conventional control methods in order to verify the effectiveness of the proposed method. Full article

This paper presents an analysis of the changes in interfacial surface and the size of droplets formed in a spray tower. The interfacial surface and the size of droplets formed are of fundamental importance to the performance of the equipment, both in terms of pressure drop and process efficiency. Liquid film and droplet sizes were measured using a microphotography technique. The confusors studied were classical, with profiled inside surface, and with double profiled inside surface. The liquids studied were water and aqueous solutions of high-molecular polyacrylamide (PAA) of power-law characteristics. The ranges of process Reynolds number studied were as follows: Re_G ∈ (42,700; 113,000), Re_L ∈ (170; 15,200). A dimensionless correlation for reduced Sauter mean diameter is proposed. Full article

Improving water quality is a relevant environmental aspect, and using constructed wetlands (CWs) is a sustainable option for this; both porous material filled cells and plants that collectively remove contaminants must be readily available and inexpensive. This study evaluated CWs and their functionality by comparing two ornamental plants (Spathiphyllum wallisii and Hedychium coronarium) planted in experimental mesocosm units filled with layers of porous river rock, tepezil, and soil, or in mesocosms with layers of porous river rock, and tepezil, without the presence of soil. The findings during the experiments (180 days), showed that the removal of pollutants (chemical oxygen demand (COD), total solids suspended (TSS), nitrogen as ammonium (N-NH₄), as nitrate (N-NO₃), and phosphate (P-PO₄) was 20–50% higher in mesocosms with vegetation that in the absence of this, and those mesocosms with the soil layer between 33–45% favored removal of P-PO₄. Differences regarding of vegetation removal were only observed for N-NH₄, being 25–45% higher in CWs with H. coronarium, compared with S. wallisii. Both species are suitable for using in CWs, for its functionality as phytoremediation, and aesthetic advantages could generate interest for wastewater treatment in rural communities, parks, schools or in domiciliary levels like floral flower boxes in the backyard. The study also revealed that a soil layer in CWs is necessary to increase the removal of P-PO₄, an ion hardly eliminated in water treatment. Full article

In this paper, an industrial application-oriented wind farm automatic generation control strategy is proposed to stabilize the wind farm power output under power limitation conditions. A wind farm with 20 units that are connected beneath four transmission lines is the selected control object. First, the power-tracking dynamic characteristic of wind turbines is modeled as a first-order inertial model. Based on the wind farm topology, the wind turbines are grouped into four clusters to fully use the clusters’ smoothing effect. A method for frequency-domain aggregation and approximation is used to obtain the clusters’ power-tracking equivalent model. From the reported analysis, a model predictive control strategy is proposed in this paper to optimize the rapidity and stability of the power-tracking performance. In this method, the power set-point for the wind farm is dispatched to the clusters. Then, the active power control is distributed from the cluster to the wind turbines using the conventional proportional distribution strategy. Ultra-short-term wind speed prediction is also included in this paper to assess the real-time performance. The proposed strategy was tested using a simulated wind farm based on an industrial wind farm. Good power-tracking performance was achieved in several scenarios, and the results demonstrate that the performance markedly improved using the proposed strategy compared with the conventional strategy. Full article

This research seeks to improve the production process in the Korean furniture industry by reducing the amount of medium-density fibreboard, that is commonly used to produce furniture, in order to reduce production costs and formaldehyde emissions. This research selects a representative company from the Korean furniture industry to examine its optimal amount of medium-density fibreboard used, using the variables of a previous company; the sale levels, the Korea National Productivity Award Index, and technical efficiencies obtained from a previous study. By using its 2016 production level, we compare it with the amount of medium-density fibreboards actually used in 2016, and apply the results to the entire Korean furniture industry. In conclusion, the Korean furniture industry can minimize the amount of medium-density fibreboards used without reducing current production levels, and thereby save production costs, and contribute to substantially reducing formaldehyde emissions. Full article

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 unless the quality of the coke is improved. Full article

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 units (SBUs) and their evolution into MOFs are modeled using detailed kinetic rate equations and population balance equations, respectively. The effect of rate constants, aggregation frequency, the concentration of organic linkers, and concurrent crystallization of organic linkers are studied on the dynamics of SBU and MOF formation. The results qualitatively explain the longer timescales involved in the synthesis of MOF. The fundamental insights gained from modeling and simulation analysis can be used to optimize the operating conditions for a higher yield of MOF crystals. Full article

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. Full article

The remediation of beaches contaminated with oil includes the application of surfactants and/or the application of amendments to enhance oil biodegradation (i.e., bioremediation). This study focused on evaluating the practicability of the high pressure injection (HPI) of dissolved chemicals into the subsurface of a lentic Alaskan beach subjected to a 5 m tidal range. A conservative tracer, lithium, in a lithium bromide (LiBr) solution, was injected into the beach at 1.0 m depth near the mid-tide line. The flow rate was varied between 1.0 and 1.5 L/min, and the resulting injection pressure varied between 3 m and 6 m of water. The concentration of the injected tracer was measured from four surrounding monitoring wells at multiple depths. The HPI associated with a flow rate of 1.5 L/min resulted in a Darcy flux in the cross-shore direction at 1.15 × 10⁻⁵ m/s compared to that of 7.5 × 10⁻⁶ m/s under normal conditions. The HPI, thus, enhanced the hydraulic conveyance of the beach. The results revealed that the tracer plume dispersed an area of ~12 m² within 24 h. These results suggest that deep injection of solutions into a gravel beach is a viable approach for remediating beaches. Full article

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 the surface. The effects of drag models (Syamlal–O’Brien, Gidaspow and energy minimum multi-scale method (EMMS) on the bed’s pressure drop as well as on the volume fractions of the solid particles were investigated. The Syamlal–O’Brien model was found to forecast bed pressure drops most consistently, with the pressure drops recorded throughout the experimental process. The formation of bubbles and their motion along the gasifier height in the presence of the turbulent flow was seen to follow a different pattern from with the laminar flow. Full article

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 power generation, natural gas liquefaction or transportation, energy conversion and management, energy storage, refinery applications, heat and refrigeration cycles, carbon dioxide capture, and many others. The case studies discussed within this issue mostly range from the large industrial (chemical plant) scale to the regional/global supply chain scale. Full article

Artemisia species are used as folk medicines in several countries. This work was aimed to shed more light on the effect of methanol, water, ethyl acetate extracts, and essential oil (EO) of A. santonicum on selected enzymes (cholinesterase, tyrosinase α-amylase, and α-glucosidase) as well of their antioxidant and pharmacological effects. The chemical profile of the essential oil was determined using gas chromatography coupled to mass spectrometry (GC-MS) analysis, while the extracts were chemically characterized by high performance liquid chromatography coupled to mass spectrometry (HPLC-MS). Forty-nine constituents were identified and camphor (36.6%), 1,8-cineole (10.2%), α-thujone (10.1%), borneol (4.5%), and β-thujone (3.6%) were the major components. Overall, 45, 74, and 67 components were identified from the ethyl acetate, methanol, and water extracts, respectively. The EO and extracts showed significant antioxidant properties, in a cell-free model; particularly, methanol and water extracts revealed promising sources of antioxidant compounds. Additionally, we evaluated protective effects of EO and extracts in isolated rat colon tissue challenged with lipopolysaccharide (LPS), as an ex vivo model of colon inflammation, and human colon cancer HCT116 cell line. Particularly, we observed that, among all tested samples, A. santonicum ethyl acetate displayed the best pharmacological profile, being able to blunt LPS-induced levels of all tested biomarkers of inflammation and oxidative stress, including colon nitrites, lactate dehydrogenase, prostaglandin E₂, and serotonin. Additionally, this extract was also able to reduce HCT116 cell viability, thus suggesting potential antiproliferative effects against colon cancer cells. Based on our results, A. santonicum has great potential for developing novel functional agents including pharmaceuticals, cosmeceuticals, and nutraceuticals. Full article

The Biginelli reaction is a multicomponent reaction for obtaining dihydropyrimidinthiones quickly, with multiple substitution patterns. The reaction mechanism remains unclear. Three possible pathways proposed for the reaction are the iminium route, an enamine intermediate, and the Knoevenagel pathway. However, when thiourea was used, no theoretical calculations were reported. Thus, based on the literature, the iminium pathway was used to obtain evidence explaining the lack of reactivity of 2,4-dihydroxybenzaldehyde towards the Biginelli adduct, compared with 4-hydroxybenzaldehyde. This computational study, carried out using the B3LYP/6-31++G(d,p) level of theory, showed an increment of 150 kJ/mol in the activation energy of the slowest pathway, due to the presence of a hydroxyl group in position 2 (ortho) of the aromatic aldehyde, decreasing its reactivity. Natural bond orbital (NBO) calculations suggest that the determinant steps are simultaneous, i.e., the polarization of the carbonyl group and its corresponding protonation by the hydrogen of the SH fragment of the thiourea tautomer. The activation enthalpy values suggest that the nucleophile attack takes place later on the compound 2,4-dihydroxybenzaldehyde compared to 4-hydroxybenzaldehyde-TS, confirming that the OH group in position 2 hinders the condensation reaction. Full article

Poor aqueous solubility limits the therapeutic efficacy of many marketed and investigational drugs. Synthesis of new drugs with improved solubility is challenging due to time constraint and expenses involved. Therefore, finding the solubility enhancers for existing drugs is an attractive and profitable strategy. In this study, PEGylated oleic acid (OA-mPEG₅₀₀₀), a conjugate of oleic acid and mPEG₅₀₀₀ was synthesized and evaluated as a solubilizer for furosemide. OA-mPEG₅₀₀₀ was evaluated as a nanocarrier for furosemide by formulating polymersomes. Solubility of furosemide in milli-Q water and aqueous OA-mPEG₅₀₀₀ solution was determined using shake flask method. At 37 °C, the solubility of furosemide in OA-mPEG5000 (1% w/w) and milli-Q water was 3404.7 ± 254.6 µg/mL and 1020.2 ± 40.9 µg/mL, respectively. Results showed there was a 3.34-fold increase in solubility of furosemide in OA-mPEG₅₀₀₀ compared to water at 37 °C. At 25 °C, there was a 3.31-fold increase in solubilization of furosemide in OA-mPEG₅₀₀₀ (1% w/w) (90.0 ± 1.45 µg/mL) compared to milli-Q water (27.2 ± 1.43 µg/mL). Size, polydispersity index and zeta potential of polymersomes ranged from 85–145.5 nm, 0.187–0.511 and −4.0–12.77 mV, respectively. In-vitro release study revealed a burst release (71%) within 1 h. Significant enhancement in solubility and formation of polymersomes suggested that OA-mPEG₅₀₀₀ could be a good solubilizer and nanocarrier for furosemide. Full article

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. Full article

The impact of thermo–ultrasound (TU) on the quality of fresh wheat plantlets juice is described in this study. Fresh wheat plantlets juice was treated with TU using ultrasound (US) bath cleaner with different treatment variables, including power (70%, 420 W), frequency (40 kHz), processing time (20 and 40 min) and temperature (30, 45 and 60 °C) for the determination of free amino acids, minerals, microbial loads and bioactive compounds. The treatments have non-significant effects in ºBrix, pH, and titratable acidity while a significant increase in non-enzymatic browning, viscosity, and cloud value. The TU treatment at 30 °C for 20 and 40 min has achieved the highest value of total phenolics, flavonoids, total antioxidant capacity, 2, 2-diphenyl-1-picrylhydrazyl (DPPH), carotenoids, anthocyanin contents, chlorophyll (a + b), minerals and free amino acids than other treatments as well as untreated sample. A lightly visible variation in the color was observed among all treatments. TU treatments also showed a significant impact on the reduction of microbial loads at 60 °C for 40 min. The verdicts revealed that TU at low temperature a viable option to improve the quality of wheat plantlets juice at an industrial scale as compared to alone. Full article