Model Mixture Research Articles

Wave Propagation Analysis of Functionally Graded Graphene-Reinforced Piezoelectric Sandwich Nanoplates via Nonlocal Strain Gradient Theory

This article elaborates on the dispersion of waves in piezoelectric sandwich nanoplates resting on a viscoelastic foundation. The nanoplate comprises a functionally graded (FG) graphene-reinforced composite core layer with two piezoelectric surface layers. By combining the Halpin–Tsai model and related mixture rules, the properties of the composite material have been obtained. The Euler–Lagrange equation is obtained using the third-order shear deformation theory (TSDT) and Hamilton’s principle. Subsequently, based on the nonlocal strain gradient theory (NSGT), the equation of motion is presented. Finally, the effects of scale parameters, hygrothermal conditions, graphene distribution, and viscoelastic foundation on the propagation characteristics are numerically studied. The results reveal that the scale effect is more evident when the wave number is larger. Furthermore, critical damping increases with a rise in the wavenumber and Winkler modulus.

Validation of quantitative determination methods of active substances in Carbatryl tablets

Today, one of the promising areas of medicine and pharmacy, which reduces the side effects of drugs, is the creation of combined drugs which include antioxidant in addition to the main active ingredient, which reduces side effects and in some cases leads to their leveling. One such drug is thiotriazoline - a broad-spectrum antioxidant. Most antiepileptic drugs are available in tablet form, so this dosage form was proposed to create a new fixed, combined drug whose active ingredients are carbamazepine and thiotriazoline. We have previously developed a method for standardizing the active substances of carbamazepine with thiotriazoline (1.5: 1) in the model mixture, tablet mass and tablets. According to the requirements of the SPU, the next step was to validate the developed methods. That was the purpose of our work. Validation of the quantitative determination (quantification) method of active substances was carried out on the following indicators: specificity, linearity, range of application, correctness, accuracy and robustness. Studies have shown that the method is characterized by sufficient convergence, as the found value of the relative confidence interval of ΔΖ for thiotriazoline and carbamazepine does not exceed the critical value for the convergence of results (1.6%); sufficient correctness, as the criterion of insignificance of systematic error of the method is met. Systematic error of the method satisfies the requirements of statistical and practical insignificance. The high value of the correlation coefficient r = 0.99994 and 0.99991 satisfies the requirements of the acceptance criterion (r = 0.9998) and confirms the linearity of the relationship between taken and detected amount of thiotriazoline and carbamazepine in the range from 80% to 120% according to its nominal content in drugs. The requirements to the parameters of linear dependence (а, SD0/b, r) of the determination method of thiotriazoline and carbamazepine in the whole concentration range from 80% to 120% of the nominal value are met. Thus, the developed method of standardization of active substances in Carbatryl tablets is valid for the following indicators: specificity, linearity, convergence, correctness and can be included in the project of Quality Control Methods.

Experimental simulation of volumetric compacts formation from spherical waxy elements

The growth in metal intensity of industrial production and the volume of consumption of finished metal products determine the relevance of development and research of energy efficient technological processes aimed at reducing costs by reducing the number of operations while maintaining product performance. In mechanical engineering, the problem of obtaining blanks with increased dimensional and geometric accuracy and complex configuration is solved by using a common method of investment casting. Expansion of the use of such technological approach to produce blanks in mechanical engineering is hindered by a number of physical phenomena associated with the thermal expansion of investment and ceramic materials, which leads to an increase in the product final cost. A significant number of defect-forming factors can be eliminated by applying an innovative solution consisting in the formation of porous removable models by compacting mixtures based on waxy materials. This solves the problem of material shrinkage and increases the crack resistance of ceramic molds, which significantly reduces the share of machining in the overall volume of technological operations. Technical tests of the new method have revealed the reason why the machining of castings cannot be completely eliminated at present. The problem mainly lies in elastic response of compacted material of the model mixture, which, in some cases, affects the increase in the compacts size. This paper considers the effect of initial packing of spherical-shaped elements simulating one- and two-component model mixtures on the stress-strain state of a powder body subjected to unilateral compaction in a rigid cylindrical matrix to technologically justified density values. The results of the experiment are presented in the form of stress-strain relations. Preferable conditions of compact formation with minimal values of elastic response of the compacted material are considered.

Analysis of Small-Molecule Mixtures by Super-Resolved 1H NMR Spectroscopy.

Analysis of small molecules is essential to metabolomics, natural products, drug discovery, food technology, and many other areas of interest. Current barriers preclude from identifying the constituent molecules in a mixture as overlapping clusters of NMR lines pose a major challenge in resolving signature frequencies for individual molecules. While homonuclear decoupling techniques produce much simplified pure shift spectra, they often affect sensitivity. Conversion of typical NMR spectra to pure shift spectra by signal processing without a priori knowledge about the coupling patterns is essential for accurate analysis. We developed a super-resolved wavelet packet transform based 1H NMR spectroscopy that can be used in high-throughput studies to reliably decouple individual constituents of small molecule mixtures. We demonstrate the efficacy of the method on the model mixtures of saccharides and amino acids in the presence of significant noise.

Conversion of lignin oil and hemicellulose derivative into high-density jet fuel

Synthesizing high-density fuel from lignocellulose can not only achieve green and low-carbon development, but also expand the feedstock source of hydrocarbon fuel. Here, we reported a route of producing high-density fuel from lignin oil and hemicellulose derivative cyclopentanol through alkylation and hydrodeoxygenation. HY with SiO2/Al2O3 molar ratio of 5.3 was screened as the alkylation catalyst in the reaction of model phenolic compounds and mixtures, and the reaction conditions were optimized to achieve conversion of phenolic compounds higher than 87% and selectivity of bicyclic and tricyclic products higher than 99%. Then two phenolic pools simulating the composition of two typic lignin oils were studied to validate the alkylation and analyze the competition mechanism of phenolic compounds in mixture system. Finally, real lignin oil from depolymerized of beech powder was tested, and notably 80% of phenolic monomers in the oil were converted into fuel precursor. After hydrodeoxygenation, the alkylated product was converted to fuel blend with a density of 0.91 g/mL at 20 °C and a freezing point lower than −60 °C, very promising as high density fuel. This work provides a facile and energy-efficient way of synthesizing high-performance jet fuel directly from lignocellulosic derivatives, which decreases processing energy consumption and improve the utilization rate of feedstock.

Processing of Biomass Prior to Hydrogen Fermentation and Post-Fermentative Broth Management.

Using bioconversion and simultaneous value-added product generation requires purification of the gaseous and the liquid streams before, during, and after the bioconversion process. The effect of diversified process parameters on the efficiency of biohydrogen generation via biological processes is a broad object of research. Biomass-based raw materials are often applied in investigations regarding biohydrogen generation using dark fermentation and photo fermentation microorganisms. The literature lacks information regarding model mixtures of lignocellulose and starch-based biomass, while the research is carried out based on a single type of raw material. The utilization of lignocellulosic and starch biomasses as the substrates for bioconversion processes requires the decomposition of lignocellulosic polymers into hexoses and pentoses. Among the components of lignocelluloses, mainly lignin is responsible for biomass recalcitrance. The natural carbohydrate-lignin shields must be disrupted to enable lignin removal before biomass hydrolysis and fermentation. The matrix of chemical compounds resulting from this kind of pretreatment may significantly affect the efficiency of biotransformation processes. Therefore, the actual state of knowledge on the factors affecting the culture of dark fermentation and photo fermentation microorganisms and their adaptation to fermentation of hydrolysates obtained from biomass requires to be monitored and a state of the art regarding this topic shall become a contribution to the field of bioconversion processes and the management of liquid streams after fermentation. The future research direction should be recognized as striving to simplification of the procedure, applying the assumptions of the circular economy and the responsible generation of liquid and gas streams that can be used and purified without large energy expenditure. The optimization of pre-treatment steps is crucial for the latter stages of the procedure.

Fuel Parameter Analysis from Kerosene Blended with Biodiesel and Diesel Fuel

Biodiesel is one of the potential materials that can be used to substitute for diesel fuel. The raw material is made from vegetable oil that can be renewed, produced periodically, and is easily obtained. The analysis was carried out by using kerosene blended to diesel and biodiesel. Kerosene is a colourless and flammable hydrocarbon liquid, and it was used as fuel oil. The purpose of this research is to analyse the parameters from Kerosene Blended with Biodiesel and Diesel Fuel. The materials are from Biodiesel and Diesel Fuel blended with kerosene with different percentages 80, 85, 90 and 95. The method was used by ASTM D445-19a, ASTM D1298-12b, ASTM D4737-10, and ASTM D86-17. The results of the analysis uses 5% to 95% volume, show that the A95-BS model mixture of biodiesel and diesel is poor, besides that A80-BS and A85-BS with a value of 375, in each viscosity 2.456 cSt kg/m, the performance is excellent for two mixtures, and A80-S model with a value of 357 with viscosity 2,378 cSt kg/m is excellent performance for one type of mixture.

A new electrocatalytic system based on copper (II) chloride and magnetic molecularly imprinted polymer nanoparticles in 3D printed microfluidic flow cell for enzymeless and Low-Potential cholesterol detection

• A new system for the enzymeless electrocatalytic detection of cholesterol has been proposed. • CuCl 2 in acetonitrile served as an effective low potential electrocatalyst for cholesterol oxidation. • Magnetic molecularly imprinted polymer nanoparticles were synthesized and applied for selective cholesterol isolation. • The developed enzymeless electrocatalytic system was validated by using of model mixtures imitating the blood serum. • Microfluidic flow cell was fabricated by 3D printing to perform cholesterol determination. The cholesterol level in blood is an important biomarker for the early diagnosis of atherosclerosis and cardiovascular disease. This paper reports on a new enzymeless electrocatalytic system for the determination of cholesterol. Copper (II) chloride was first used for the enzymeless electrochemical oxidation of cholesterol at a low electrode potential in acetonitrile, and the mechanism for the oxidation process was proposed. Magnetic molecularly imprinted polymer nanoparticles were then synthesized and applied in a 3D printed microfluidic flow cell for selective cholesterol isolation and subsequent analysis. The proposed enzymeless electrocatalytic system allowed for the detection of cholesterol in model solutions with a detection limit of 4 µM and a degree of extraction of more than 90 %. The sensitivity, stability, and duration of the analysis were not inferior to analogs.

INTERRELATION BETWEEN MITOCHONDRIAL ENZYME ACTIVITY AND ANTIOXIDANT ACTIVITY OF SECONDARY POLYPHENOL NATURE METABOLITES IN HEMIPARASITE VISCUM ALBUM L. LEAVES

Antioxidants are widely used in practical medicine. Not only the search for new plant antioxidants, but also the study of the factors affecting their accumulation in plants, are relevant.The aim is to study the interrelation between the activity of mitochondrial enzymes and the antioxidant activity of the secondary polyphenolic nature metabolites in hemiparasite Viscum Album L. leaves.Materials and methods. The sampling material was Viscum album L. leaves, collected in winter from a host tree, Malus domestica Borkh. The extraction of biologically active substances was carried out with ethyl alcohol of various concentrations (90%, 70% and 50%), or purified water. The amount of total antioxidants was estimated by the amperometric method. The amount of total phenols was evaluated in the reaction with the Folin-Ciocalteu reagent. The concentration of total flavonoids was estimated by the change in the optical density of the rutin with aluminum (III) chloride complex. The antioxidant properties of the analyzed extracts were determined in vitro in the induced lipid peroxidation test. The activity of aconitase was assessed by a conjugated aconitase-isocitrate dehydrogenase reaction, citrate synthase – by changing the color intensity of the Ellman reagent solution, succinate dehydrogenase were determined in the reaction of succinate-dependent oxidation of 2,6-dichlorophenolindophenol.Results. The carried out study showed that the maximum amount of total phenols (2.39±0.05%) is observed in a 50% ethanol extract from Viscum album L. leaves, with the content of total flavonoids equal to 1.83±0.04%, and the antioxidants equal to 0.503±0.007 mg/g (a quercetin equivalent) and 0.322±0.006 mg/g (a gallic acid equivalent). A 50% ethanol extract suppressed lipid peroxidation in the model mixture with IC50=106.3±1.09 µg/ml. In Viscum album L. leaves, a high activity of aconitase which strongly correlated (r=0.88416) with changes in the concentration of flavonoids, has been notified.Conclusion. The optimal extractant for obtaining extracts with a high antioxidant activity is 50% ethyl alcohol. The analysis of the mitochondrial enzymes activity showed that in Viscum album L. leaves collected in winter, a high activity of aconitase strongly correlated with changes in the concentration of flavonoids (r=0.88416).

Characterization of Flavor Compounds in Distilled Spirits: Developing a Versatile Analytical Method Suitable for Micro-Distilleries.

Over the last few years, the development of micro-distilleries producing diverse spirits with various flavors has been observed. Versatile analytical techniques for the characterization of aroma compounds in such alcoholic beverages are therefore required. A model mixture embodying a theoretical distilled spirit was made according to the data found in literature to compare usual extraction techniques. When it was applied to the model liquor, the headspace solid phase microextraction (HS-SPME) extraction method was preferred to the liquid-liquid extraction (LLE), solid phase extraction (SPE) and stir bar/headspace sorptive extraction (SBSE/HSSE) methods according to efficiency, cost, and environmental criteria. An optimization study using the model mixture showed that the extraction was optimal with a divinylbenzene/carboxen/poly(dimethylsiloxane) DVB/CAR/PDMS fiber, during 60 min, at 35 °C and with the addition of 10% NaCl. This method was successfully applied to three different commercial liquors and led to the identification of 188 flavor compounds, including alcohols, esters, lactones, carbonyls, acetals, fatty acids, phenols, furans, aromatics, terpenoids, alkenes, and alkanes.

Absolute Metabolite Quantification Using Pure Shift NMR: Toward Quantitative Metabolic Profiling of Aqueous Biological Samples.

Accurate quantification of metabolites by nuclear magnetic resonance (NMR) is of prime importance in the field of health sciences for understanding the metabolic pathways of the investigated system, to address the mechanisms of action of diseases, and improving their diagnosis, treatment, and prognosis. Unfortunately, the absolute quantitative analysis of complex samples is still limited by sensitivity and resolution issues that are intrinsic to this technique. Ultrahigh-resolution pure shift methods have especially shown to be suitable for interpreting mixtures of metabolites in biological samples. Here, we introduce a robust analytical protocol based on the use of a pure shift library of calibration reference spectra to fit the fingerprint of each metabolite of interest and determine its concentration. The approach based on the SAPPHIRE pulse sequence enhanced with a block for solvent suppression has been validated through the results of a series of model mixtures, exhibiting excellent trueness (slope values in the range of 0.93-1.02) and linearity (R2 > 0.996) in a total time (a few hours) that is fully compatible with metabolomics studies. Furthermore, we have successfully applied our method to determine the absolute metabolite concentrations in a lymphoma extracellular medium, which improves metabolomic protocols reported to date by providing a quantitative and highly resolved vision of metabolic processes at play.

Activity of alkanmonooxygenase alkB gene in strains of hydrocarbon-oxidizing bacteria isolated from petroleum products.

Alkanmonooxygenase enzymes AlkB and Cyp153 are responsible for the aerobic degradation of n-alkanes of petroleum and petroleum products. To prove the usage of n-alkanes from oil and petroleum products by hydrocarbon-oxidizing bacteria isolated from aviation kerosene TS-1 and automobile gasoline AI-95, the detection of the key genes alkB, Alk1, Alk2, Alk3 and Cyp153 encoding alkanmonooxygenases AlkB and Cyp153 (responsible for the oxidation of hydrocarbons with a certain chain length) was carried out. It was found that bacterial strains isolated from TS-1 jet fuel, except Deinococcus sp. Bi7, had at least one of the studied n-alkane degradation genes. The strains Sphingobacterium multivorum Bi2; Alcaligenes faecalis Bi3; Rhodococcus sp. Bi4; Sphingobacterium sp. Bi5; Rhodococcus erythropolis Bi6 contained the alkB gene. In the strains of hydrocarbon-oxidizing bacteria isolated from gasoline AI- 95, this alkanmonooxygenase gene was not detected. Using the real-time PCR method, the activity of the alkB gene in all bacterial strains isolated from petroleum products was analyzed and the number of its copies was determined. By real-time PCR using a primer with a different sequence of nucleotides to detect the alkB gene, its activity was established in all bacterial strains isolated from gasoline AI-95; besides, the strain Paenibacillus agaridevorans Bi11 was assigned to the group with a high level of its activity (1290 copies/ml). According to the assessment of the growth of isolated hydrocarbon-oxidizing bacteria on a solid Evans mineral medium with the addition of the model mixture of hydrocarbons, the strains were divided into three groups. The distributions of strains of hydrocarbon-oxidizing bacteria in the groups based on the activity of the alkB gene and groups formed based on the growth ability and use of the model mixture of hydrocarbons and petroleum products were found to be consistent. The results obtained indicate that we need to use a complex of molecular and physiological methods for a comprehensive analysis of the distribution of the studied genes in bacteria and to assess their activity in the strains of hydrocarbon-oxidizing bacteria capable of biodegradation of petroleum hydrocarbons.

Integrated energy management of hybrid power supply based on short-term speed prediction

The energy management strategy and output limitation of energy storage system affect the actual regenerative braking recovery. In order to optimize the performance and energy efficiency of vehicle energy storage system in the process of braking energy recovery, an integrated energy management strategy based on short-term speed prediction is proposed in this paper. Firstly, support vector machine classification method is used for off-line training and on-line recognition of driving patterns, and then input-output hidden Markov model and Gaussian mixture model are fused to establish speed prediction models under urban, suburban, and high-speed conditions for real-time prediction of speed sequences. Then, the power is distributed by the dynamic programming algorithm according to the short-term speed prediction results, and the distribution coefficient is corrected through the integrated strategy of braking force distribution and power distribution. Finally, the simulation results under continuously changing driving conditions show that the pattern recognition with changeable span is conducive to improving its accuracy during the transition period, and the proposed integrated energy management strategy is helpful to optimizing the performance of the hybrid energy storage system. The renewable energy utilization efficiency index indicates the efficiency of the integrated energy management strategy.

Regularities in the Simultaneous Conversion of Phenol and Tetralin During Catalytic Cracking

A phenol–tetralin model mixture was used to investigate the effect of the oxygen-containing compound on the cracking of aromatic hydrocarbon. The analysis of temperature dependences of the cracking rate constant for tetralin and tetralin in a mixture with phenol indicates that the cracking of tetralin is hindered in the case of its simultaneous conversion with the oxygen-containing compound due to higher adsorptivity of phenol on the catalyst surface. It was found that the presence of phenol in the model mixture changes the composition of liquid products, especially at a low cracking temperature. In addition, the effect of water on conversion of the phenol–tetralin mixture was studied. The presence of water in the model feedstock was shown to decrease the hindering of the aromatic hydrocarbon cracking by the oxygencontaining compound. The results of catalytic transformations revealed that the addition of water increased total conversion of the mixture and conversion of tetralin irrespective of temperature. Essential qualitative differences in the distribution of cracking products of the model mixtures containing or not containing water were not found.

Development of fluorescent dual-FRET probe for simultaneous detection of caspase-8 and caspase-9 activities and their relative quantification

A multi-FRET three-fluorophore probe containing coumarin, fluorescein and rhodamine B with two enzymatically cleavable linkers has been synthesized and optimized for the simultaneous activity detection and relative quantification of two proteases – caspase-8 and caspase-9. The probe designed as a ratiometric single-excitation triple-emission system shows specific change in fluorescence intensities upon enzymatic cleavage of individual linkers in model mixtures as well as in a cell lysate. The activation of caspase-8 and caspase-9 is responsible for initiation of extrinsic or intrinsic apoptotic pathway, respectively, and the probe was proposed as a single chemical tool which could help to decipher a mechanism of cell death induced by various stimuli. The main advantage of this probe is the simplicity of its preparation using conventional organic synthesis, easy application for measurement and evaluation of the results.

In Vitro Anti-Inflammatory Activities of Fucoidans from Five Species of Brown Seaweeds.

This study aimed to compare the anti-inflammatory effects of fucoidans from brown seaweeds (Saccharina japonica (SJ), Fucus vesiculosus (FV), Fucus distichus (FD), Fucus serratus (FS), and Ascophyllum nodosum (AN)), and determine the relationship between composition and biological activity. The anti-inflammatory activity was tested in vitro. It is believed that inflammation could be triggered by free radicals. Fucoidans from F. vesiculosus (FV1 and FV3) showed the strongest 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging activity with an IC50 = 0.05 mg/mL. In the total antioxidant capacity (TAC) test, the activity was concentration-dependent. Notable, the TAC of fucoidans except samples of FV2 and SJ (which have a lower phenolic content) was higher than that of phloroglucinol. The TAC of fucoidans strongly and positively correlated with polyphenol content. A weak correlation was associated with xylose content. The synergistic effect for fucoidans was calculated for the first time using carbohydrates and polyphenols as model mixtures. The synergy in the DPPH test was found only for FV1 and FV3 (mixture effect ME = 2.68 and 2.04, respectively). The ME strongly positively correlated with polyphenols. The relationship of ME with fucose content was positive but moderate. It was first established that the anti-inflammatory effects of fucoidan could be mediated via the inhibition of protein denaturation. The inhibition was concentration-dependent and strongly correlated with the fucose content and moderate with sulfate content. The purified fucoidan FV2 showed the most promising activity (IC50 = 0.20 mg/mL vs. IC50 = 0.37 mg/mL for diclofenac sodium). Similar relations were also observed in the membrane protection model. Fucoidans were able to stabilize the cell membrane integrity of human red blood corpuscles (HRBC). The results of our study support the rationality of fucoidan use as a promising agent for the treatment of inflammatory-related diseases via mechanisms of radical scavenging, antioxidant activity, inhibition of protein denaturation, and HRBC membrane stabilization.

The Changes in Starch Gelatinization Behavior under the Influence of Acetic Acid in Vegetable Sponge Cake Batter in Order to Obtain New Snacks.

(1) Background: Adding white vinegar to the batter of a sponge cake without biological fermentation requires the effects of acidification on the batter to be checked, in particular concerning batter-to-crumb transition. (2) Methods: µDSC analyses were carried out on three batters formulated from flour, colza oil, salt, carrot, and water with or without the addition of white vinegar. (3) Results: Wheat, chickpea, and quinoa starches had gelatinization temperatures (TGe) of 60.1, 72.4, and 70.5 °C at batter humidity and gelatinization enthalpies (ΔHGe) of 9.2, 15, and 9.1 J/gdry starch. Due to the effect of the salt and carrot, the corresponding wholemeal batter had TGe of 64.2, 74.1, and 72.4 °C and ΔHGe of 10.5, 15.3, and 10.9 J/gdry starch. Acidified batters at pH 4 saw their TGe decrease, and their enthalpies increase compared to the controls. The calorimetric study of model mixtures revealed three different evolutions of ΔHGe as a function of pH, explained by the isoelectric behavior of flours and/or the attack of starch by acetic acid. (4) Conclusions: These results could be useful for adapting the cooking step of the acid batter in order to produce alternative snacks.

In situ formation of fatty acid methyl esters via thermally assisted methylation by lignin during torrefaction of oil palm biomass

Torrefaction of oil palm empty fruit bunch (EFB) biomass was performed at six temperatures between 210 and 360 °C. The composition of the evolved and trapped condensates was analyzed by GC/MS and the torrefied biomass samples were characterized by pyrolysis-GC/MS (Py-GC/MS). The analyses showed that the thermal treatment of the biomass produced significant amounts of fatty acid methyl esters (FAMEs). The in situ FAME formation was explained by the reaction of the lipid and lignin contents of the biomass; i.e., the fatty acid moieties of triglycerides were methylated by the methoxy side groups of lignin during the thermal treatment. The reaction was verified by the pyrolysis of a model mixture, using Py-GC/MS and thermogravimetry/mass spectrometry, which consisted of the EFB lipid extract and an isolated beech wood lignin. Demethylation of lignin resulted changes in its thermal decomposition; smaller amounts of 4-methylguaiacol and 4-methylsyringol were evolved and the char yield was increased. The GC/MS analysis of the EFB condensates showed that FAME conversion was the highest and the sources of fatty acid moieties were depleted if the torrefaction temperature had been set at and above 330 °C. The free fatty acid content of EFB was relatively high, which evaporated at lower temperatures before the rate of FAME formation increased between 270 and 300 °C. In comparison with torrefaction, only a small portion of FAMEs formed during the flash pyrolysis of raw EFB at 450 °C indicating that the prolonged heating of the oily biomass favors the FAME formation. Pyrolysis-GC/MS measurements of the torrefied samples showed that the triglyceride residue could also be utilized if the torrefaction as pretreatment was performed at or below 300 °C. In addition, torrefaction increased the accessibility of the biomass components for FAME formation. Some other fatty acid derivatives (i.e., ketone, hydrocarbon, amide, and nitrile) were also detected in smaller amounts. The phenomenon of in situ FAME formation during pyrolysis might be a useful process to enhance pyrolytic biomass utilization by producing FAMEs as additional fuel products and increasing the char yield simultaneously.

Multilayer Graphtriyne Membranes for Separation and Storage of CO2: Molecular Dynamics Simulations of Post-Combustion Model Mixtures

The ability to remove carbon dioxide from gaseous mixtures is a necessary step toward the reduction of greenhouse gas emissions. As a contribution to this field of research, we performed a molecular dynamics study assessing the separation and adsorption properties of multi-layered graphtriyne membranes on gaseous mixtures of CO2, N2, and H2O. These mixtures closely resemble post-combustion gaseous products and are, therefore, suitable prototypes with which to model possible technological applications in the field of CO2 removal methodologies. The molecular dynamics simulations rely on a fairly accurate description of involved force fields, providing reliable predictions of selectivity and adsorption coefficients. The characterization of the interplay between molecules and membrane structure also permitted us to elucidate the adsorption and crossing processes at an atomistic level of detail. The work is intended as a continuation and a strong enhancement of the modeling research and characterization of such materials as molecular sieves for CO2 storage and removal.

Extraction performance and interaction analysis of 2-pyrrolidone-based brønsted acidic ionic liquids on removal of quinoline from coal-based products

To acquire high value-added alkaline polycyclic nitrogen compounds (PNC) from coal-based products, in this work, three N-alkyl-2-pyrrolidone based brønsted acidic ionic liquids (PBILs) N-hydro-2-pyrrolidone hydrosulfate ([NHPy]HSO4), N-ethyl-2-pyrrolidone hydrosulfate ([NEPy]HSO4) and N-methyl-2-pyrrolidone hydrosulfate ([NMPy]HSO4) were used as denitrogenation agents to remove quinoline from coal-based product model mixtures. The denitrogenation performance of the PBILs was evaluated using removal efficiency (RE). The RE values of the three PBILs [NHPy]HSO4, [NEPy]HSO4 and [NMPy]HSO4 for quinoline were 97.47%, 97.33% and 97.05%, respectively, with the optimal extraction denitrogenation conditions mass ratio of PBIL to coal-based products model mixture (MPBIL: Moil), 1:5; extraction denitrogenation temperature, 25 °C; extraction denitrogenation time, 30 min and initial quinoline content, 5 wt%. In addition, the interactions between the PBILs and quinoline in the coal-based product model mixtures were analyzed with quantum chemical calculations. The results showed that the intermolecular hydrogen bond (H-bond) formed between PBILs and quinoline was the main driving force for removing quinoline, but the intramolecular interactions formed between the cation and anion of PBILs partially inhibited quinoline removal.