ChemEngineering

Exopolysaccharides (EPSs) are important biopolymers with diverse applications such as gelling compounds in food and cosmetic industries and as bio-flocculants in pollution remediation and bioplastics production. This research focuses on enhancing crude EPS production from Rhodotorula mucilaginosa sp. GUMS16 using the central composite design method in which five levels of process variables of sucrose, pH, and ammonium sulfate were investigated with sucrose and ammonium sulfate serving as carbon and nitrogen sources during microbial incubation. The optimal crude EPS production of 13.48 g/100 mL was achieved at 1 g/100 mL of sucrose concentration, 14.73 g/100 mL of ammonium sulfate at pH 5. Variations in ammonium sulfate concentrations (1.27–14.73 g/100 mL) presented the most significant effects on the crude EPS yield, while changes in sucrose concentrations (1–5 g/100 mL) constituted the least important process variable influencing the EPS yield. The Rhodotorula mucilaginosa sp. GUMS16 may have the potential for large-scale production of EPS for food and biomedical applications. Full article

The study and the understanding of the importance of the morphological properties of heterogeneous catalysts can pave the way for important improvements in the performance of catalytic systems. Non-uniform active phase distribution catalysts are normally adopted for consecutive reactions to improve the selectivity to the desired intermediate product. Attributes on which minor attention is paid, such as the distribution and thickness of the active phase, can be decisive in the final rationale of the catalyst synthesis strategy. Starting from a previous work, where a single non-uniform active phase model for catalyst particles was developed, a key step to control the entire system is to include the bulk-phase equations and related transport phenomena. For this purpose, this work proposes a modeling approach of a biphasic reactive system in a batch reactor in the presence of three different kinds of catalytic particles (egg shell, egg white, and egg yolk) whose distinction lies in the localization of the active zone. The reactive network consists of a couple of reactions in series, which take place exclusively on the solid surface, and the intermediate component is the main product of interest. To reveal the influence related to the type of catalyst, an extensive parametric study was conducted, varying several structural coefficients to highlight the changes in the intraparticle and bulk concentration profiles of the different chemical species. The main results can be considered of wide interest for the chemical reaction engineering community, as it was demonstrated that mass and heat transfer limitations affect the catalyst performance. For the chosen system, the egg shell catalyst normally led to better catalytic performances. Full article

Thermodynamic analysis of Organic Rankine Cycle (ORC) was performed in this work. The Petroleum Coke burner provided the required heat flux for the Butane Boiler. The simulation of pet-coke combustion was carried out by using Fire Dynamics Simulator software (FDS) version 5.0. Validation of the FDS calculation results was carried out by comparing the temperature of the gaseous mixture and CO₂ mole fractions to the literature. It was discovered that they are similar to those reported in the literature. An Artificial Intelligence (AI) time forecasting analysis was performed on this work. The AI algorithm was applied to the temperature and soot sensor readings. Two Python libraries were applied in order to forecast the time behaviour of the thermocouple readings: Statistical model—ARIMA (Auto-Regressive Integrated Moving Average) and KERAS—deep learning library. ARIMA is a class of model that captures a suite of different standard temporal structures in time series data. Keras is a python library applied for deep learning and runs on top of Tensor-Flow. It has been developed in order to perform deep learning models as fast and easily as possible for research and development. The model accuracy and model loss plot shows comparable performance (train and test). Butane has been employed as a working fluid in the ORC. Butane is considered one of the best pure fluids in terms of exergy efficiency. It has low specific radiative forcing (RF) compared to Ethane and Propane. Moreover, it has zero ozone depletion potential and low Global Warming Potential. It is considered flammable, highly stable and non-corrosive. The thermodynamic properties of Butane needed to evaluate the heat rate and the power were calculated by applying the ASIMPTOTE online thermodynamic calculator. It was shown that the calculated net power of the ORC cycle is similar to the net power reported in the literature (relative error of 4.8%). The proposed ORC energetic system obeys the first and second laws of thermodynamics. The thermal efficiency of the cycle is 20.4%. Full article

A comprehensive review is carried out on the models and correlations for solid/fluid reactions that result from a complex multi-scale physicochemical process. A simulation of this process with CFD requires various complicated submodels and significant computational time, which often makes it undesirable and impractical in many industrial activities requiring a quick solution within a limited time frame, such as new product/process design, feasibility studies, and the evaluation or optimization of the existing processes, etc. In these circumstances, the existing models and correlations developed in the last few decades are of significant relevance and become a useful simulation tool. However, despite the increasing research interests in this area in the last thirty years, there is no comprehensive review available. This paper is thus motivated to review the models developed so far, as well as provide the selection guidance for model and correlations for the specific application to help engineers and researchers choose the most appropriate model for feasible solutions. Therefore, this review is also of practical relevance to professionals who need to perform engineering design or simulation work. The areas needing further development in solid–fluid reaction modelling are also identified and discussed. Full article

The aim of this study was to understand the efficacy of widely available minerals as dual-function adsorbers and weighter materials, for the removal of toxic azo-type textile dyes when combined with coprecipitation processes. Specifically, the adsorption of an anionic direct dye was measured on various mineral types with and without the secondary coagulation of iron hydroxide (‘FeOOH’) in both a bench-scale stirred tank, as well as an innovative agitated tubular reactor (ATR). Talc, calcite and modified bentonite were all able to remove 90–95% of the dye at 100 and 200 ppm concentrations, where the kinetics were fitted to a pseudo second-order rate model and adsorption was rapid (<30 min). Physical characterisation of the composite mineral-FeOOH sludges was also completed through particle size and sedimentation measurements, as well as elemental scanning electron microscopy to determine the homogeneity of the minerals in the coagulated structure. Removal of >99% of the dye was achieved for all the coagulated systems, where additionally, they produced significantly enhanced settling rates and bed compression. The greatest settling rate (9 mm min⁻¹) and solids content increase (450% w/w) were observed for the calcium carbonate system, which also displayed the most homogenous distribution. This system was selected for scale-up and benchmarking in the ATR. Dye removal and sediment dispersion in the ATR were enhanced with respect to the bench scale tests, although lower settling rates were observed due to the relatively high shear rate of the agitator. Overall, results highlight the applicability of these cost-effective minerals as both dye adsorbers and sludge separation modifiers to accelerate settling and compression in textile water treatment. Additionally, the work indicates the suitability of the ATR as a flexible, modular alternative to traditional stirred tank reactors. Full article

The scarcity of freshwater resources in many regions of the world has contributed to the emergence of various technologies for treating and recovering wastewater for reuse in industry, agriculture, and households. Deep wastewater treatment from oils and petroleum products is one of the difficult tasks that must be solved. Among the known technologies, UF membranes have found wide industrial application with high efficiency in removing various pollutants from wastewater. It is shown that the search for and development of highly efficient, durable, and resistant to oil pollution UF membranes for the treatment of oily wastewater is an urgent research task. The key parameters to improve the performance of UF membranes are by enhancing wettability (hydrophilicity) and the antifouling behavior of membranes. In this review, we highlight the using of ultrafiltration (UF) membranes primarily to treat oily wastewater. Various methods of polymer alterations of the UF membrane were studied to improve hydrophilicity, the ability of antifouling the membrane, and oil rejection, including polymer blending, membrane surface modification, and the mixed membrane matrix. The influence of the type and composition of the hydrophilic additives of nanoparticles (e.g., Multiwall carbon nanotubes (MWCNT), graphene oxide (GO), zinc oxide (ZnO), and titanium dioxide (TiO₂), etc.) was investigated. The review further provides an insight into the removal efficiency percent. Full article

In this paper, we present a methodological study of modelling red blood cells (RBCs) in shear-induced flows based on the discrete multiphysics (DMP) approach. The DMP is an alternative approach from traditional multiphysics based on meshless particle-based methods. The proposed technique has been successful in modelling multiphysics and multi-phase problems with large interfacial deformations such as those in biological systems. In this study, we present the proposed method and introduce an accurate geometrical representation of the RBC. The results were validated against available data in the literature. We further illustrate that the proposed method is capable of modelling the rupture of the RBC membrane with minimum computational difficulty. Full article

The droplet deformation in dispersing units of high-pressure homogenizers (HPH) is examined experimentally and numerically. Due to the small size of common homogenizer nozzles, the visual analysis of the transient droplet generation is usually not possible. Therefore, a scaled setup was used. The droplet deformation was determined quantitatively by using a shadow imaging technique. It is shown that the influence of transient stresses on the droplets caused by laminar extensional flow upstream the orifice is highly relevant for the droplet breakup behind the nozzle. Classical approaches based on an equilibrium assumption on the other side are not adequate to explain the observed droplet distributions. Based on the experimental results, a relationship from the literature with numerical simulations adopting different models are used to determine the transient droplet deformation during transition through orifices. It is shown that numerical and experimental results are in fairly good agreement at limited settings. It can be concluded that a scaled apparatus is well suited to estimate the transient droplet formation up to the outlet of the orifice. Full article

Emulsion formation is of great interest in the chemical and food industry and droplet breakup is the key process. Droplet breakup in a quiet or laminar flow is well understood, however, actual in-dustrial processes are always in the turbulent flow regime, leading to more complex droplet breakup phenomena. Since high resolution optical measurements on microscopic scales are extremely dif-ficult to perform, many aspects of the turbulent droplet breakup are physically unclear. To over-come this problem, scaled experimental setups (with scaling factors of 5 and 50) are used in con-junction with an original scale setup for reference. In addition to the geometric scaling, other non-dimensional numbers such as the Reynolds number, the viscosity ratio and the density ratio were kept constant. The scaling allows observation of the phenomena on macroscopic scales, whereby the objective is to show that the scaling approach makes it possible to directly transfer the findings from the macro- to the micro-/original scale. In this paper, which follows Part I where the flow fields were compared and found to be similar, it is shown by breakup visualizations that the turbulent droplet breakup process is similar on all scales. This makes it possible to transfer the results of detailed parameter variations investigated on the macro scale to the micro scale. The evaluation and analysis of the results imply that the droplet breakup is triggered and strongly influenced by the intensity and scales of the turbulent flow motion. Full article

LAMMPS is a powerful simulator originally developed for molecular dynamics that, today, also accounts for other particle-based algorithms such as DEM, SPH, or Peridynamics. The versatility of this software is further enhanced by the fact that it is open-source and modifiable by users. This property suits particularly well Discrete Multiphysics and hybrid models that combine multiple particle methods in the same simulation. Modifying LAMMPS can be challenging for researchers with little coding experience. The available material explaining how to modify LAMMPS is either too basic or too advanced for the average researcher. In this work, we provide several examples, with increasing level of complexity, suitable for researchers and practitioners in physics and engineering, who are familiar with coding without been experts. For each feature, step by step instructions for implementing them in LAMMPS are shown to allow researchers to easily follow the procedure and compile a new version of the code. The aim is to fill a gap in the literature with particular reference to the scientific community that uses particle methods for (discrete) multiphysics. Full article

Despite the attractive savings potential of multiple Dividing Wall Columns (mDWC), there are no reports in the open literature of an existing application so far. In this perspective, the control of mDWCs has been a rather little-investigated field. Pilot plants are a necessary step needed to further expand the application window of this sustainable distillation technology. This contribution aimed to show that mDWCs are sufficiently flexible, providing stable operation, even with suboptimal control structures arising from design limitations imposed by equipment. For this purpose, the pilot column design was assessed using dynamic simulation to evaluate its operability in case of different disturbances as well as different feed mixtures. The results showed that, in all cases, the column could be stabilized and product purities maintained. This suggests that even complex configurations such as mDWCs offer sufficient amount of flexibility to allow for the application of one design in different services. Full article

The catalyst exsolved from nickel-doped perovskite oxide, La_0.9Ni_0.05Fe_0.95O₃, has been proven to be effective for gas-phase reactions. To obtain the optimum amount of exsolved nanoparticles from the parent perovskite oxide, control of the reduction treatment condition is vital. Here, the effect of reduction time on the exsolved nanoparticle distribution, and thus the catalytic activity of the high-temperature water gas shift reaction (WGSR), was investigated. Upon conducting a wide range of characterizations, we assumed that the exsolution process might be a two-step process. Firstly, the surface oxygen is extracted. Secondly, due to the unstable perovskite structure, the Ni ions in the bulk La_0.9Ni_0.05Fe_0.95O₃ continuously diffuse toward the surface and, as the reduction progresses, more nuclei are generated to form a greater number of nanoparticles. This assumption is proven by the fact that, with an increase in the exsolution treatment time, the population of exsolution nanoparticles increases. Moreover, as the reduction time increases, the high-temperature WGSR activity also increases. The temperature-programmed measurements suggest that the exsolved nanoparticles are the active reaction sites. We believe that this study is helpful for understanding exsolution behavior during reduction treatment and, thus, developing a perovskite exsolution catalyst for the WGSR. Full article

The production of microalgal biomass and products derived thereof for a wide variety of applications is a hot research topic, with the number of facilities being built and products and biologically active molecules launched into the market increasing every year. The aim of the current study was to identify the attitudes of citizens in Almería (Spain) and Livorno (Italy) towards the construction of a microalgae production plant and a biorefinery in their cities and also their opinions about the microalgae-based products that could be produced. Overall, in Almería (Spain), a NIMBY (not in my back yard) attitude towards the construction of a microalgal production facility and especially towards a microalgal biorefinery was observed, despite the strong microalgal industry in the region and the higher knowledge of citizens about microalgae. In both locations, but especially in Livorno (Italy), microalgae-based biostimulants, biofertilisers, and aquafeeds were well accepted. Proximity was the main factor affecting the acceptance of a microalgae producing facility. Consumer knowledge about microalgal biotechnology and the health and environmental benefits of this valuable raw material are scarce, and opinions are based on drivers other than knowledge. After gaining more knowledge about microalgal biorefineries, most of the responses in Almería (47%) and Livorno (61%) were more positive. Full article

This study exploited the application of pulsed electric field (PEF) on the recovery of polyphenols from aerial parts of Sideritis scardica, tepals of Crocus sativus, and fruits of Vitis vinifera. Short pulses of 10 μs in a period of 1 ms were applied to the plant material, while different electric field intensities, 1.2 to 2.0 kV/cm were tested to optimize the procedure. The content in total polyphenols and the polyphenolic profile of the plant extracts were evaluated. Along with PEF samples, control samples were prepared for comparison. PEF treatment enhanced the recovery in total polyphenols for all the three plants examined. A significant increase was noticed in each plant tested and PEF condition applied, though lower electric field intensities up to 1.4 kV/cm proved to be more effective. Under the optimum electric field intensities, 1.4 kV/cm for V. vinifera and 1.2 kV/cm for S. scardica and C. sativus, increases of 49.15%, 35.25%, and 44.36% in total polyphenol content, respectively, were achieved. Additionally, an 85% increase of quercetin 3-rutinoside for V. vinifera, a 56% of apigenin 7-O-glucoside for S. scardica, and a 64% increase for kaempferol 3-O-glucoside for C. sativus were obtained. Full article

Group contribution (GC) methods to predict thermochemical properties are of eminent importance to process design. Compared to previous works, we present an improved group contribution parametrization for the heat of formation of organic molecules exhibiting chemical accuracy, i.e., a maximum 1 kcal/mol (4.2 kJ/mol) difference between the experiment and model, while, at the same time, minimizing the number of parameters. The latter is extremely important as too many parameters lead to overfitting and, therewith, to more or less serious incorrect predictions for molecules that were not within the data set used for parametrization. Moreover, it was found to be important to explicitly account for common chemical knowledge, e.g., geminal effects or ring strain. The group-related parameters were determined step-wise: first, alkanes only, and then only one additional group in the next class of molecules. This ensures unique and optimal parameter values for each chemical group. All data will be made available, enabling other researchers to extend the set to other classes of molecules. Full article

Its relatively low cost and high surface area makes activated carbon an ideal adsorbent candidate for H₂S removal. However, physical adsorption of H₂S is not very effective; therefore, methods to facilitate reactive H₂S oxidation on carbons are of interest. The performance of H₂S removal of non-impregnated, impregnated, and doped activated carbon in low-temperature syngas was evaluated in fixed-bed breakthrough tests. The importance of oxygen content and relative humidity was established for reactive H₂S removal. Impregnates especially improved the adsorption rate compared to non-impregnated carbons. Non-impregnated carbons could however retain a high capture capacity with sufficient contact time. In a relative performance test, the best performance was achieved by doped activated carbon, 320 mg g⁻¹. Ammonia in syngas was found to significantly improve the adsorption rate of non-impregnated activated carbon. A small quantity of ammonia was consumed by the carbon bed, suggesting that ammonia is a reactant. Finally, to validate ammonia-enhanced desulfurization, bench-scale experiments were performed in biomass-based gasification syngas. The results show that when the ammonia concentration in syngas was in the tens of ppm range, 40–160 ppm H₂S oxidation proceeded rapidly. Ammonia-enhanced oxidation allows utilization of cheaper non-impregnated activated carbons by in situ improvement of the adsorption kinetics. Ammonia enhancement is therefore established as a viable method for achieving high-capacity H₂S removal with unmodified activated carbons. Full article

Currently, we assist the emergence of sensors and low-cost information and communication technologies applied to food products, in order to improve food safety and quality along the food chain. Thus, it is relevant to implement predictive mathematical modeling tools in order to predict changes in the food quality and allow decision-making for expiration dates. To perform that, the Baranyi and Roberts model and the online tool Combined Database for Predictive Microbiology (Combase) were used to determine the factors that define the growth of different bacteria. These factors applied to the equation that determines the maximum specific growth rate establish a relation between the bacterial growth and the intrinsic and extrinsic factors that define the bacteria environment. These models may be programmed in low-cost wireless biochemical sensor devices applied to packaging and food supply chains to promote food safety and quality through real time traceability. Full article

This work added semi-Lagrangian convected air particles to the Intermediate Complexity Atmospheric Research (ICAR) model. The ICAR model is a simplified atmospheric model using quasi-dynamical downscaling to gain performance over more traditional atmospheric models. The ICAR model uses Fortran coarrays to split the domain amongst images and handle the halo region communication of the image’s boundary regions. The newly implemented convected air particles use trilinear interpolation to compute initial properties from the Eulerian domain and calculate humidity and buoyancy forces as the model runs. This paper investigated the performance cost and scaling attributes of executing unsaturated and saturated air particles versus the original particle-less model. An in-depth analysis was done on the communication patterns and performance of the semi-Lagrangian air particles, as well as the performance cost of a variety of initial conditions such as wind speed and saturation mixing ratios. This study found that given a linear increase in the number of particles communicated, there is an initial decrease in performance, but that it then levels out, indicating that over the runtime of the model, there is an initial cost of particle communication, but that the computational benefits quickly offset it. The study provided insight into the number of processors required to amortize the additional computational cost of the air particles. Full article