An efficient surrogate model for emulation and physics extraction of large eddy simulations

In the quest for advanced propulsion and power-generation systems, high-fidelity simulations are too computationally expensive to survey the desired design space, and a new design methodology is needed that combines engineering physics, computer simulations and statistical modeling. In this paper, we propose a new surrogate model that provides efficient prediction and uncertainty quantification of turbulent flows in swirl injectors with varying geometries, devices commonly used in many engineering applications. The novelty of the proposed method lies in the incorporation of known physical properties of the fluid flow as {simplifying assumptions} for the statistical model. In view of the massive simulation data at hand, which is on the order of hundreds of gigabytes, these assumptions allow for accurate flow predictions in around an hour of computation time. To contrast, existing flow emulators which forgo such simplications may require more computation time for training and prediction than is needed for conducting the simulation itself. Moreover, by accounting for coupling mechanisms between flow variables, the proposed model can jointly reduce prediction uncertainty and extract useful flow physics, which can then be used to guide further investigations.Comment: Submitted to JASA A&C

Optimization of the supercritical fluid extraction of Quercus cerris cork towards extraction yield and selectivity to friedelin

Optimization of the supercritical fluid extraction of Quercus cerris cork was carried out using Box-Behnken design of experiments and response surface methodology (RSM). The optimized process variables were temperature (T : 40, 50 and 60 °C), ethanol content (EtOH: 0.0, 2.5 and 5.0 wt%) and CO2 flow rate (QCO2: 5, 8 and 11 −g min )1 . The studied responses were total extraction yield (ηTotal), friedelin concentration of the extract (CFriedelin), and selectivity towards friedelin (αF,nF). The linear effect of EtOH was by far the most influent operating condition (Pareto analysis) and the highest yield (ηTotal = 2.2 wt%) was attained with 5.0 wt% EtOH. The RSM model estimates maximum friedelin concentration in the extracts (38.2 wt%) to occur without cosolvent (0 wt% EtOH) for the lowest T (40 °C) and QCO2 (5 −g min )CO2 1 . As for selectivity, the experimental αF,nF values were always higher than 1.0 and reached 3.1 (at 50 °C, 5 wt% EtOH, 11 −g minCO2 1). Altogether, these results suggest friedelin can be selectively removed from Quercus cerris cork by supercritical fluid extraction within the range of experimental conditions studiedpublishe

Application of Response Surface Methodologies to Optimize High-Added Value Products Developments: Cosmetic Formulations as an Example

In recent years, green and advanced extraction technologies have gained great interest to revalue several food by-products. This by-product revaluation is currently allowing the development of high value-added products, such as functional foods, nutraceuticals, or cosmeceuticals. Among the high valued-added products, cosmeceuticals are innovative cosmetic formulations which have incorporated bioactive natural ingredients providing multiple benefits on skin health. In this context, the extraction techniques are an important step during the elaboration of cosmetic ingredients since they represent the beginning of the formulation process and have a great influence on the quality of the final product. Indeed, these technologies are claimed as efficient methods to retrieve bioactive compounds from natural sources in terms of resource utilization, environmental impact, and costs. This review offers a summary of the most-used green and advanced methodologies to obtain cosmetic ingredients with the maximum performance of these extraction techniques. Response surface methodologies may be applied to enhance the optimization processes, providing a simple way to understand the extraction process as well as to reach the optimum conditions to increase the extraction efficiency. The combination of both assumes an economic improvement to attain high value products that may be applied to develop functional ingredients for cosmetics purposes.Regional Ministry of Economy, Knowledge, Enterprise and Universities of Andalusia P18-TP-3589Spanish Government FJC2020-044298-I CAS21/00532University of Castilla-La Mancha - FEDER funds 2019-PREDUCLM-1107

Growth of surface undulations at the Rosensweig instability

We investigate the growth of a pattern of liquid crests emerging in a layer of magnetic liquid when subjected to a magnetic field oriented normally to the fluid surface. After a steplike increase of the magnetic field, the temporal evolution of the pattern amplitude is measured by means of a Hall-sensor array. The extracted growth rate is compared with predictions from linear stability analysis by taking into account the proper nonlinear magnetization curve M(H). The remaining discrepancy can be resolved by numerical calculations via the finite-element method. By starting with a finite surface perturbation, it can reproduce the temporal evolution of the pattern amplitude and the growth rate. The investigations are performed for two magnetic liquids, one with low and one with high viscosity.Comment: 12 pages, 12 figure

Application of Response Surface Methodologies to Optimize High-Added Value Products Developments: Cosmetic Formulations as an Example

In recent years, green and advanced extraction technologies have gained great interest to revalue several food by-products. This by-product revaluation is currently allowing the development of high value-added products, such as functional foods, nutraceuticals, or cosmeceuticals. Among the high valued-added products, cosmeceuticals are innovative cosmetic formulations which have incorporated bioactive natural ingredients providing multiple benefits on skin health. In this context, the extraction techniques are an important step during the elaboration of cosmetic ingredients since they represent the beginning of the formulation process and have a great influence on the quality of the final product. Indeed, these technologies are claimed as efficient methods to retrieve bioactive compounds from natural sources in terms of resource utilization, environmental impact, and costs. This review offers a summary of the most-used green and advanced methodologies to obtain cosmetic ingredients with the maximum performance of these extraction techniques. Response surface methodologies may be applied to enhance the optimization processes, providing a simple way to understand the extraction process as well as to reach the optimum conditions to increase the extraction efficiency. The combination of both assumes an economic improvement to attain high value products that may be applied to develop functional ingredients for cosmetics purposes

Increasing the Prediction Efficiency of Hansen Solubility Parameters in Supercritical Fluids

This work describes a simplified method developed for calculating the Hansen parameters (HSPs) for scCO2-polar modifier solvent mixtures. The method consists in fitting 2nd order equations on the calculated values of HSPs of pure components in function of pressure and temperature. It has been proved that these equations are suitable for the characterization of the above system. The current work also proposes a modified representation method, which eliminates the shortcomings of the original ternary Teas diagram, normally used for the representation of the Hansen parameters. On the one hand, the Teas diagram uses quantities without any physical meaning and, on the other hand, the illustration of the solubility information is distorted because it does not take into account the differences of the Hildebrand parameters of different solvents. The factors we have chosen to represent on the ternary diagram possess physical meaning (cohesion energy density partitions). The distortion was eliminated by extending the Teas diagram to a prismatic three dimensional representation. We proved that the Hansen-ellipsoid from the Cartesian coordinate system (dd = f (δH, dp)) is transformed in an ellipsoid also in the new coordinate system (the transformation is pseudo-isomorphic). Nonetheless, the suggested corrections improve the accuracy of the Hansen method, in some cases the interactions between the solvents and the dissolved materials are still not predicted with sufficient accuracy. Most probably a thermodynamic-based correction of the values of the HSPs of small molecules could lead to a significant improvement of the predictive ability of the newly developed method

Modelling of Multiphasic Behavior of Biodiesel Transesterification Operating Below Critical Conditions Using CO2 as a Co-solvent with PC-SAFT EoS

Two major obstacles to effective transesterification of triglycerides to form biodiesel are the initial immiscibility of the reactants and the depletion of the short chain alcohol used throughout the reaction progress due to formation of the glycerol phase. Traditionally, to deal with such problems, high temperatures and pressures are employed to enhance the kinetics of the reaction. Co-solvents can also be introduced as means to promote mixing and lower the energetic requirements of the process. Amongst the multiple proposed co-solvents in the literature carbon dioxide is the one with the highest vapor pressure of all, which provides multiple benefits in the downstream separation process of the biodiesel products and excess reactants. Biodiesel yield’s dependence on pressure, temperature (P-T) and methanol to oil molar ratio has been extensively explored but these variables do not only influence the process kinetics but also greatly affect the phase equilibria. Modelling results achieved accurate phase behavior representations for pure components, plus binary and ternary mixtures that include carbon dioxide by using a polar version of PC-SAFT. Group contribution methods were employed to predict pure component parameters for a range of fatty acid methyl- and ethyl-esters, simplifying the modelling while minimizing the number of parameters. Small errors were obtained using very low values of binary interaction coefficients (below 0.12) for the binary mixtures. In this work the presence of an optimal content of CO2 for each set of PT conditions is demonstrated for a system containing CO2, methanol and triglycerides (transesterification reactants) and a full map depicting optimal conditions for every set of pressure and temperature conditions is provided. That approach has also been extended looking into the quaternary system of CO2, methanol, glycerol and biodiesel. Optimal values of carbon dioxide content in terms of enhancing the solubility of the phases are hereby investigated. Variation of the phase separation in a range of pressures (10-40 MPa) temperatures (40-200 °C) and different methanol to glycerol ratios (2-30:1) and the influence on the optimal conditions are reported using a polar version of PC-SAFT that can easily be extended to multiple substances and process conditions

Supercritical antisolvent fractionation of antioxidant compounds from Salvia officinalis

The increasing interest towards greener antioxidants obtained via natural sources and more sustainable processes encourages the development of new theoretical and experimental methods in the field of those compounds. Two advanced separation methods using supercritical CO2 are applied to obtain valuable antioxidants from Salvia officinalis, and a first approximation to a QSAR model relating molecular structure with antioxidant activity is explored in order to be used, in the future, as a guide for the preselection of compounds of interest in these processes. Separation experiments through antisolvent fractionation with supercritical CO2 were designed using a Response Surface Methodology to study the effect of pressure and CO2 flow rate on both mass yields and capability to obtain fractions enriched in three antioxidant compounds: chlorogenic acid, caffeic acid and rosmarinic acid which were tracked using HPLC PDA. Rosmarinic acid was completely retained in the precipitation vessel while chlorogenic and caffeic acids, though distributed between the two separated fractions, had a major presence in the precipitation vessel too. The conditions predicted for an optimal overall yield and enrichment were 148 bar and 10 g/min. Although a training dataset including much more compounds than those now considered can be recommended, descriptors calculated from the sigma-profiles provided by COSMO-RS model seem to be adequate for estimating the antioxidant activity of pure compounds through QSAR

Optimization of walnut oil production

Walnut is recognized worldwide as a functional health food. In the walnut oil production it is very important to find an appropriate method to recover the oil from seeds. Walnut oil in this study was obtained by pressing the seeds followed by extraction with supercritical CO2. The effects of pressing temperature (70, 85, 100 °C), frequency (20, 30, 40 Hz) and nozzle size (8, 10, 12 mm) in pressing experiments on oil recovery and oil temperature were monitored. The optimal calculated pressing condition within the experimental range of the variables studied was determined. In obtained walnut oil the following parameters were analyzed: peroxide value, free fatty acids, insoluble impurities, moisture content, iodine value, saponification value, p-anisidine value and Totox value. The residual oil from pressed cake obtained at optimal conditions was extracted with CO2 with a goal to extract tocopherols residue from walnut after applied screw press process. Content of tocopherols in walnut oil obtained by pressing and oil extracted by supercritical CO2 were compared

Optimization of walnut oil production

Walnut is recognized worldwide as a functional health food. In the walnut oil production it is very important to find an appropriate method to recover the oil from seeds. Walnut oil in this study was obtained by pressing the seeds followed by extraction with supercritical CO2. The effects of pressing temperature (70, 85, 100 °C), frequency (20, 30, 40 Hz) and nozzle size (8, 10, 12 mm) in pressing experiments on oil recovery and oil temperature were monitored. The optimal calculated pressing condition within the experimental range of the variables studied was determined. In obtained walnut oil the following parameters were analyzed: peroxide value, free fatty acids, insoluble impurities, moisture content, iodine value, saponification value, p-anisidine value and Totox value. The residual oil from pressed cake obtained at optimal conditions was extracted with CO2 with a goal to extract tocopherols residue from walnut after applied screw press process. Content of tocopherols in walnut oil obtained by pressing and oil extracted by supercritical CO2 were compared