ResearchPad - chemical-engineering Default RSS Feed en-us © 2020 Newgen KnowledgeWorks <![CDATA[Data on propylene/propane separation by the externally heat-integrated distillation column (EHIDiC) using data-driven analysis]]> Nine hundred data were collected from rigorously simulated EHIDiC for propylene/propane separation using the Aspen Plus-Matlab communication platform. Statistical analysis was performed to give a further understanding of EHIDiC, a highly coupled system. The input variables, integrated stages, and the corresponding heat of two couples of external exchangers were generated stochastically in a wide range to cover the completely reasonable operation window. The results of blocks and streams in the flowsheet were calculated as the output data, including the flow rate, the temperature, and the pressure, as well as Total Annualized Cost (TAC). The data can be reused to design and optimize both the steady and dynamic schemes of EHIDiC, especially with machine learning methods. This manuscript gave a full description of collecting and analyzing of the data used in the research article “Data-driven analysis and optimization of externally heat-integrated distillation columns (EHIDiC)” [1].

<![CDATA[Experimental data on activity catalyst TiO2/Fe3O4 under natural solar radiation conditions]]>

In this document, the photocatalytic activity of TiO2/Fe3O4, prepared by the mixing of the pure oxides, was studied. The photocatalytic degradation of aqueous Methylene Blue (MB) solutions (10 and 30 ppm) was performed, the TiO2/Fe3O4 catalysts in 80/20, 50/50 and 20/80 mass ratios were used during the test, artificial sunlight and natural solar radiation were tested at laboratory and pilot plant scale respectively. Besides, the kinetic reactions were evaluated according to the Langmuir-Hinshelwood model, the apparent velocity constants (kapp) were obtained for the TiO2/Fe3O4 catalysts.

In the laboratory test, the TiO2/Fe3O4 catalyst (80/20) had a performance for 93.04% of discoloration, kapp = 0.0238 min−1, while for TiO2/Fe3O4 (50/50, 20/80) had an 83.46%, 65.00% for discoloration of MB and the kapp values were 0.0154 min−1 and 0.0098 min−1, respectively.

In the solar test at pilot scale, the percentages of discoloration of 24.32%, and 57.78%, with kapp values of 0.00037 min−1, 0.00121 min−1 respectively were obtained for TiO2/Fe3O4 (80/20), a MB solution of 30 ppm, a load of 0.1 g/L and 0.3 g/L of the catalyst respectively.

<![CDATA[Experimental data of a catalytic decolorization of Ponceau 4R dye using the cobalt (II)/NaHCO3/H2O2 system in aqueous solution]]>

The treatment by Advanced Oxidation Processes (AOPs) of wastewater polluted with dyes is of particular interest in the field of environmental engineering, especially for the removal azo-dyes, representing over 50% of the global annual production of dyes. Unfortunately, most azo-dyes are non-biodegradable and can be toxic to aquatic organisms. This is the first data article that applies the methodology of response surface for the optimization of decolorization of an azo-compound using cobalt in a homogeneous medium as the catalyst of a bicarbonate activated hydrogen peroxide (BAP) system which, in turn, is an emerging technology for wastewater treatment. The Response Surface Methodology (RSM) based on a Central Composite Design (CCD) was used to evaluate and optimize the influence of three experimental variables (stoichiometric dosage of H2O2, molar ratio H2O2/NaHCO3 and cobalt concentration) on the decolorization of Ponceau 4R. Reactions were performed at 25 °C, pH 8.3 with a reaction time of 2 h. Analysis of variance (ANOVA) showed values of R2 and adjusted-R2 of 0.9815 and 0.9648, and experimental data were fit to a second-order regression model. The optimal conditions to achieve a maximum decolorization (96.31%) of a Ponceau 4R aqueous solution of 20 mg/l were: 4.73 times stoichiometric dosage of H2O2, molar ratio H2O2/NaHCO3 of 1.70 and cobalt concentration of 11.16 µM. Under the optimal reaction conditions, the influence of temperature (20, 25, 30 and 35 °C) on decolorization was evaluated and data were adjusted to second order kinetics. To verify the efficiency of the BAP system on the decolorization of Ponceau 4R, under the optimal conditions of reaction, UV–Vis spectra, at different reaction times, were measured. Additionally, blank experiments in order to evaluate the effect of individual factors in the Ponceau 4R decolorization, using BAP system, were carried out. Data showed that the Co(II)-NaHCO3-H2O2 system is a suitable technology for the decolorization of azo-dyes aqueous solutions.

<![CDATA[Experimental data on antibiotic cephalexin removal using hydrogen peroxide and simulated sunlight radiation at lab scale: Effects of pH and H2O2]]>

Cephalexin (CPX) is a β-lactam antibiotic widely used to treat bacterial infections in the respiratory tract, skin, bones, and ear; a situation that has contributed to its discharge into wastewater (mainly through excretion after ingestion) and its accumulation in water bodies. CPX presence on environmental compartments could interfere in the physiological functions of animals and humans due to the induction of mutagenic and carcinogenic effects.

Different technologies have been evaluated to remove CPX from aqueous matrices. In this way, this work presents the main data regarding the use of the combination of hydrogen peroxide and simulated sunlight radiation in CPX removal. Effects of H2O2 initial concentration and solution pH were evaluated using a face-centered, central composite design and the response surface methodology. Optimized conditions, under the evaluated experimental range, were established. In addition, data about the total organic carbon and anions content in treated samples were collected.

These data can be useful for the evaluation of the use of H2O2 and light radiation on organic pollutants removal, the comparison of the effectiveness of different technologies on CPX elimination, and as a starting point to carry out this type of process at pilot or real scale.

<![CDATA[Experimental data on morphological characterization of chars from coal and bagasse blends]]>

Morphological characterization of chars from coal and bagasse plays an important role in both the burning efficiency and intrinsic reactivity of chars, during a combustion process [1], [2]. In this work, abundant data on the morphology of chars produced from coal and bagasse blends are presented. Char synthesis was performed varying the temperature (900, 1000 and 1100 °C) and bagasse proportion feeding (0, 25, 50, 75 and 100% w/w) in the pyrolysis reaction. Proximate, ultimate, petrographic and vitrinite reflectance of raw coal and bagasse are presented. Char morphology is classified into three groups -- thin walls, thick walls, and solid particles--, and results are exhibited. The data set is a comprehensive source for advancing in a further understanding of char's morphology from coal-bagasse blends.

<![CDATA[Experimental dataset on preparation and characterization of black sand mineral-based as photocatalyst]]>

Heterogeneous photocatalysis with natural minerals (geocatalysis) has been considered for a wide variety of redox processes, which require the participation of metals either as catalysts or promoters in the reactive system. Black mineral sand as raw material (RM), which is a natural composite frequently found in coastal deposits, was used for the preparation of a semiconductor potential. Due to iron content of mineral, it was applied several magnetic fields (0.0311 and 0.1645 Tesla) to obtain the fractions M1 and M2, respectively. The fraction that was not magnetically attracted was named NM. The chemical, structural and optical properties of each obtained composite were characterized by Zeta potential (ζ), X-ray fluorescence (XRF), energy-dispersive X-Ray analysis (EDX), scanning electron microscopy (SEM), BET area, thermal gravimetric analysis (TGA), X-ray diffraction (XRD) patterns, Fourier transform infrared (FT-IR) and UV–Vis spectroscopy techniques.

<![CDATA[Analysis of experimental data of environmental cement prepared by fly ash of eggs shell and sand dune for reduction of carbon dioxid]]>

In the recent years, the dominant cementitious materials have been industrial by products such as fly ash. This present data describes some of the cementitious products that are attracting attention in the global research community and the properties and characteristics of these materials that affect their performance such durability, mechanically properties and reduction of carbon dioxid (CO2). The present investigation deals with the chemical synthesis of cementitious material using fly ash of eggs shell rich in calcium(Ca) and sand dune(southern west of Algeria) rich in silica(SiO2).The composition of geopolymers synthesized are the most compressive resistant with a maximum stress of 49.71 MPa, the most flexible (E = 2.63 GPa) and the most ductile (εr = 65.42%).The characteristic properties of the chemically synthesized cementitious materials were analyzed by the chemical composition analysis XRF, XRD and SEM analyses.

<![CDATA[A single-step protocol for closing experimental atom balances]]>

Graphical abstract

<![CDATA[Dataset of breakthrough time for various modified sand materials using Rhodamine-B as an adsorbate]]>

Removal of synthetic dyes from wastewater generated by the textile industries is important. Rhodamine-B is widely used colorant and is medically proven to lead to tissue borne sarcoma, reproductive and neurotoxicity issues in humans, if still present in the treated drinking water. Herein, this dataset provides information on different forms of sand materials for their effective utilization as an adsorbent material for Rhodamine-B. The effectiveness of the media was measured in terms of breakthrough time obtained. One of the 27 presented data set is a part of a research article [1] explaining the breakthrough time of these filter media under specific experimental condition. All these data is a combination of three variables that were studied: a) concentration of Rhodamine-B (1 mg/L, 5 mg/L and 10 mg/L), b) flow velocity of Rhodamine-B spiked water (2 mL/min, 5 mL/min and 10 mL/min) and c) bed height (7.5 cm, 10 cm, and 12.5 cm). At any bed height, the breakthrough time of graphitized sand (brewery sugar coated, GS1) was found to be 3–4 times higher than the second best adsorbent, i.e., manganese dioxide coated on GS1.

<![CDATA[Data in brief on CO2 absorption-desorption of aqueous-based amino acid solvents with phase change behaviour]]>

The data presented in this paper are related to the published research article “Development of aqueous-based phase change amino acid solvents for energy-efficient CO2 capture: The role of antisolvent” [1]. The raw and analyzed data include the equilibrium and kinetics of CO2 absorption, the density and concentration of different CO2-containing species at upper and lower liquid phases, and particle size distribution of solid particles precipitated during CO2 absorption of aqueous and aqueous-based amino acid solvents. In addition, the SEM images of solid precipitates at the end of CO2 absorption are presented. The detailed values of this phase change amino acid solvent are crucial for large-scale implementation of CO2 capture systems with phase change behavior.

<![CDATA[Dataset on statistical reduction of highly water-soluble Cr (VI) into Cr (III) using RSM]]>

With the excellent solubility, mobility, bioaccumulation and carcinogenesis, hexavalent chromium Cr (VI), widely exists in various industrial effluents such as chrome plating, metal finishing, pigments, and tanning. Cr (VI) is one of the toxic metal pollutants among all the heavy metals. Therefore, the purpose of this work was to convert highly water-soluble Cr (VI) into Cr (III) species using electrocoagulation (EC) process. The Box–Behnken design (BBD) as was applied to investigate the effects of major operating variables and optimization conditions. The predicted values of responses obtained using the model is agreed well with the experimental data. This work demonstrated that the Cr (VI) is entirely converted into Cr (III) in solid-phases in electrocoagulation process. It was also found that reduction increased with current density that suggesting that the reduction efficiency is closely related to the generation of floc.

<![CDATA[Data on the convenient fabrication of carbon doped WO3− ultrathin nanosheets for photocatalytic aerobic oxidation of amines at room temperature]]>

The oxidation of amines to imines is an important chemical transformation. In this article, we report original data on the synthesis of carbon doped WO3−x ultrathin nanosheets via an acid-assisted one-pot process, which exhibit excellent photocatalytic activity in the aerobic oxidation of amines to corresponding imines under visible light irradiation at room temperature. The composition, microstructure, morphology, photocatalytic activity of the corresponding samples and possible mechanism are included here.

The data are related to “Oxide Defect Engineering Enables to Couple Solar Energy into Oxygen Activation” (Zhang et al., 2016).

<![CDATA[Computational and experimental data on electrostatic density and stacking tendency of asymmetric cyanine 5 dyes]]>

Far-red dyes such as cyanine 5 (Cy5) are gaining interest in (bio)medical diagnostics as they have promising features in terms of stability and brightness. Here, the electrostatic density and stacking tendency in different solvents of nine systematically altered asymmetrical Cy5 dyes are reported. In addition to this, the influence of molecular alterations on the vibronic coupling was reported. The data presented supplement to the recent study “The influence of systematic structure alterations on the photophysical properties and conjugation characteristics of asymmetric cyanine 5 dyes” (Spa et al., 2018).

<![CDATA[Quantification of Site-specific Protein Lysine Acetylation and Succinylation Stoichiometry Using Data-independent Acquisition Mass Spectrometry]]>

Post-translational modification (PTM) of protein lysine residues by NƐ-acylation induces structural changes that can dynamically regulate protein functions, for example, by changing enzymatic activity or by mediating interactions. Precise quantification of site-specific protein acylation occupancy, or stoichiometry, is essential for understanding the functional consequences of both global low-level stoichiometry and individual high-level acylation stoichiometry of specific lysine residues. Other groups have reported measurement of lysine acetylation stoichiometry by comparing the ratio of peptide precursor isotopes from endogenous, natural abundance acylation and exogenous, heavy isotope-labeled acylation introduced after quantitative chemical acetylation of proteins using stable isotope-labeled acetic anhydride. This protocol describes an optimized approach featuring several improvements, including: (1) increased chemical acylation efficiency, (2) the ability to measure protein succinylation in addition to acetylation, and (3) improved quantitative accuracy due to reduced interferences using fragment ion quantification from data-independent acquisitions (DIA) instead of precursor ion signal from data-dependent acquisition (DDA). The use of extracted peak areas from fragment ions for quantification also uniquely enables differentiation of site-level acylation stoichiometry from proteolytic peptides containing more than one lysine residue, which is not possible using precursor ion signals for quantification. Data visualization in Skyline, an open source quantitative proteomics environment, allows for convenient data inspection and review. Together, this workflow offers unbiased, precise, and accurate quantification of site-specific lysine acetylation and succinylation occupancy of an entire proteome, which may reveal and prioritize biologically relevant acylation sites.

<![CDATA[Simple Generation of a High Yield Culture of Induced Neurons from Human Adult Skin Fibroblasts]]>

Induced neurons (iNs), the product of somatic cells directly converted to neurons, are a way to obtain patient-derived neurons from tissue that is easily accessible. Through this route, mature neurons can be obtained in a matter of a few weeks. Here, we describe a straightforward and rapid one-step protocol to obtain iNs from dermal fibroblasts obtained through biopsy samples from adult human donors. We explain each step of the process, including the maintenance of the dermal fibroblasts, the freezing procedure to build a stock of the cell line, seeding of the cells for reprogramming, as well as the culture conditions during the conversion process. In addition, we describe the preparation of glass coverslips for electrophysiological recordings, long-term coating conditions, and fluorescence activated cell sorting (FACS). We also illustrate examples of the results to be expected. The protocol described here is easy to perform and can be applied to human fibroblasts derived from human skin biopsies from patients with various different diagnoses and ages. This protocol generates a sufficient amount of iNs which can be used for a wide array of biomedical applications, including disease modeling, drug screening, and target validation.

<![CDATA[In Vivo Imaging of Muscle-tendon Morphogenesis in Drosophila Pupae]]>

Muscles together with tendons and the skeleton enable animals including humans to move their body parts. Muscle morphogenesis is highly conserved from animals to humans. Therefore, the powerful Drosophila model system can be used to study concepts of muscle-tendon development that can also be applied to human muscle biology. Here, we describe in detail how morphogenesis of the adult muscle-tendon system can be easily imaged in living, developing Drosophila pupae. Hence, the method allows investigating proteins, cells and tissues in their physiological environment. In addition to a step-by-step protocol with helpful tips, we provide a comprehensive overview of fluorescently tagged marker proteins that are suitable for studying the muscle-tendon system. To highlight the versatile applications of the protocol, we show example movies ranging from visualization of long-term morphogenetic events – occurring on the time scale of hours and days – to visualization of short-term dynamic processes like muscle twitching occurring on time scale of seconds. Taken together, this protocol should enable the reader to design and perform live-imaging experiments for investigating muscle-tendon morphogenesis in the intact organism.

<![CDATA[Bioprinting of Cartilage and Skin Tissue Analogs Utilizing a Novel Passive Mixing Unit Technique for Bioink Precellularization]]>

Bioprinting is a powerful technique for the rapid and reproducible fabrication of constructs for tissue engineering applications. In this study, both cartilage and skin analogs were fabricated after bioink pre-cellularization utilizing a novel passive mixing unit technique. This technique was developed with the aim to simplify the steps involved in the mixing of a cell suspension into a highly viscous bioink. The resolution of filaments deposited through bioprinting necessitates the assurance of uniformity in cell distribution prior to printing to avoid the deposition of regions without cells or retention of large cell clumps that can clog the needle. We demonstrate the ability to rapidly blend a cell suspension with a bioink prior to bioprinting of both cartilage and skin analogs. Both tissue analogs could be cultured for up to 4 weeks. Histological analysis demonstrated both cell viability and deposition of tissue specific extracellular matrix (ECM) markers such as glycosaminoglycans (GAGs) and collagen I respectively.

<![CDATA[Hybrid Perovskites: Prospects for Concentrator Solar Cells]]>


Perovskite solar cells have shown a meteoric rise of power conversion efficiency and a steady pace of improvements in their stability of operation. Such rapid progress has triggered research into approaches that can boost efficiencies beyond the Shockley–Queisser limit stipulated for a single‐junction cell under normal solar illumination conditions. The tandem solar cell architecture is one concept here that has recently been successfully implemented. However, the approach of solar concentration has not been sufficiently explored so far for perovskite photovoltaics, despite its frequent use in the area of inorganic semiconductor solar cells. Here, the prospects of hybrid perovskites are assessed for use in concentrator solar cells. Solar cell performance parameters are theoretically predicted as a function of solar concentration levels, based on representative assumptions of charge‐carrier recombination and extraction rates in the device. It is demonstrated that perovskite solar cells can fundamentally exhibit appreciably higher energy‐conversion efficiencies under solar concentration, where they are able to exceed the Shockley–Queisser limit and exhibit strongly elevated open‐circuit voltages. It is therefore concluded that sufficient material and device stability under increased illumination levels will be the only significant challenge to perovskite concentrator solar cell applications.

<![CDATA[Break Down in Order To Build Up: Decomposing Small Molecules for Fragment-Based Drug Design with eMolFrag]]>


Constructing high-quality libraries of molecular building blocks is essential for successful fragment-based drug discovery. In this communication, we describe eMolFrag, a new open-source software to decompose organic compounds into nonredundant fragments retaining molecular connectivity information. Given a collection of molecules, eMolFrag generates a set of unique fragments comprising larger moieties, bricks, and smaller linkers connecting bricks. These building blocks can subsequently be used to construct virtual screening libraries for targeted drug discovery. The robustness and computational performance of eMolFrag is assessed against the Directory of Useful Decoys, Enhanced database conducted in serial and parallel modes with up to 16 computing cores. Further, the application of eMolFrag in de novo drug design is illustrated using the adenosine receptor. eMolFrag is implemented in Python, and it is available as stand-alone software and a web server at and

<![CDATA[Contents: (Adv. Sci. 12/2017)]]> ]]>