Number Of Hydroxyl Groups Research Articles

Expansion of d-spacing of boehmite for enhanced phosphate adsorption via hydrogen bond network

The optimization of the interlayer water content to increase the d-spacing of layered materials has recently attracted interest in pollutant removal. Several studies have explored phosphate adsorption onto boehmite considering its high surface area; however, the influence of its d-spacing on the adsorption performance remains unexplored. Therefore, our study aimed to investigate the impact of the synthesis pH of boehmite on the d-spacing and adsorption performance of phosphate ions. For this purpose, boehmite samples were synthesized under various pH conditions at 100°C to be tested for phosphate adsorption. As a result of this mild synthesis condition, the number of reactive hydroxyl groups in boehmite samples ranged from 7.02 – 9.02mmol/g, nearly four times higher than the reported boehmites. Boehmite prepared under acidic conditions exhibits a relatively high interlayer water content and an enlarged d-spacing from 0.640 to 0.996nm, resulting in superior phosphate adsorption (215mg/g) within one minute. We also confirmed that phosphate adsorption increased the binding energy states of aluminum and oxygen in boehmite, indicating a robust hydrogen bond network with phosphate ions in the inner space. In contrast, the adsorption decreased the binding energy for other types of boehmite, indicating charge interaction. Competitive adsorption tests also showed the strong affinity of boehmite for phosphate ions, even in the presence of fluoride ions. These findings highlight the importance of the interlayer water molecules in controlling the d-spacing of boehmite, indicating their critical role in removing anions from water.

Catalytic hydrolysis of HCN on the coupled sites of Lewis acid and surface hydroxyl of Fe-BEA catalyst leading to the presence of HCHO positively affects NH3-SCR activity

Formaldehyde (HCHO) in the exhaust gas of diesel or natural gas engines is usually considered to be a serious hindrance to the NH3-SCR process. However, the promotion effects of HCHO on the NH3-SCR activity and its temperature dependence were discovered in this work for the first time. For the Fe-BEA catalysts, below 300 °C, a notable decrease in activity observed, up to 40 % at 300 °C, and HCN selectivity reached 35 %. However, with the increase in temperature, a significant promotion effect was produced. Not only for the increase of NOx conversion, but also the diminish of the by-product HCN. The disparity in the number and activity of Lewis acid sites (Fe3+) and surface hydroxyls was the primary reason why Fe-BEA catalysts with varying Fe contents exhibited different influence. The presence of HCHO resulted in a modification of the oxidation pathway of NH3 at high temperatures. Surface hydroxyls facilitated the hydrolysis reaction of the as-formed HCN to produce NH3, with NH3 on Lewis acid sites subsequently re-participating in the SCR process. This enhanced the NOx conversion and the selectivity of carbon-containing products. Furthermore, it was demonstrated that HCHO completely converted to hexamethylenetetramine (HMTA) by reacting with NH3 prior to passing through the SCR catalyst. The thermal decomposition of HMTA on the catalyst was identified as a crucial step for the subsequent generation of HCN, and the detailed mechanism of how to effectively inhibit the decrease of de-NOx activity and the formation of HCN in the HCHO-containing NH3-SCR conditions was elucidated. This study paves the way for the development of effective SCR catalysts for the synergistic control of HCN from mobile and stationary sources.

Optimizing biosurfactant structure: Experimental and theoretical investigation of the influence of hydroxyl groups on sour corrosion mitigation

Oil and natural gas remain crucial for meeting global energy demands, but their extraction and processing face significant challenges due to sour corrosion. This study explores the influence of hydroxyl groups on the performance of biosurfactants, specifically sorbitol oleate (SOCI) and pentaerythritol oleate (POCI), in sour environments. This study reveals that the presence of more hydroxyl groups in inhibitor molecules significantly enhances their effectiveness against sour corrosion. A weight loss study showed that the corrosion rates dropped to 0.033 mm/y for POCI and 0.005 mm/y for SOCI from an initial rate of 0.490 mm/y in the blank solution, indicating the superior inhibition efficiency of SOCI (98.9 %) compared to POCI (93.3 %) at 24 × 10−4 M. Electrochemical measurements corroborated these findings, demonstrating increased corrosion resistance and reduced current densities in the presence of both inhibitors, with SOCI exhibiting better performance. The inhibition mechanism involves a combination of physical and chemical adsorption. Density functional theory calculations indicated the role of hydroxyl groups in enhancing adsorption and corrosion inhibition efficiency, with SOCI exhibiting a smaller energy gap, lower hardness, and higher softness compared to POCI. MD simulations confirmed the stable adsorption of both inhibitors on the Fe (110) surface, with SOCI showing a more favorable orientation and stronger interaction due to its higher number of hydroxyl groups. This facilitates stronger adsorption on the CS surface and the formation of a more robust protective film. The combined experimental and computational findings highlight the importance of molecular structure, film-forming ability, and hydroxyl content for the design and development of next-generation hydroxyl-rich biosurfactants for mitigating sour corrosion in the oil and gas industry.

Mechanism of flavonols for binding protein and inhibiting cell activity: Regulation by B-ring hydroxyl groups and Cu(II) coordination

In this study, we aimed to elucidate the mechanism of flavonol-Cu(II) coordination binding to human serum albumin (HSA) and its effect on cellular activity, focusing on the regulation by the number of B-ring hydroxyl groups and Cu(II) coordination. The number of B-ring hydroxyl groups was positively associated with fluorescence quenching ability, secondary structure modification, and protein affinity. The coordination of Cu(II) altered the binding capacity, interaction, binding site, and binding kinetics between flavonols and proteins, as well as the secondary structure, fluorescence lifetime, and microscopic state of proteins. The number of B-ring hydroxyl groups was positively correlated with the ability of flavonols to inhibit HepG2 cell activity, and this correlation was not affected by Cu(II) coordination. However, Cu(II) binding weakened the ability of flavonols to inhibit HepG2 cell activity. This study contributes to a comprehensive understanding of how the number of hydroxyl groups in the B-ring of flavonols and the presence of copper ions affect their transport in the blood, providing new insights into the bioavailability of flavonols.

Development and evaluation of amine-functionalized β-cyclodextrin grafted starch as a natural flocculant for turbidity removal in water treatment

Recently, biopolymers have been used as coagulants/flocculants due to their biodegradability, low cost, and renewability. In this study, an environmentally friendly amine-functionalized starch-based flocculant was successfully prepared. Initially, β-cyclodextrin was grafted onto the starch backbone to increase the number of hydroxyl groups, and this composite was named CD-starch. Subsequently, in order to introduce cationic properties and enhance effective flocculation, CD-starch was modified using amine functional groups. The surface functional groups were engineered by introducing different amine to CD-starch ratios (0.5:1, 1:1, 2:1 w/w), named A-CD-starch 0.5, 1 and 2, respectively. Following the characterization of the synthesized substrate, its performance in the flocculation process of a kaolin suspension was investigated. The effects of different parameters, including pH, flocculant dosage, and initial turbidity on wastewater turbidity removal, was investigated. The results showed that a higher ratio of amine to CD-starch leads to a better amination reaction due to the greater availability of nitrogen for alkylation. Jar experiments showed that for initial turbidities of 50, 150 and 300 NTU, the appropriate doses of flocculant were 0.070, 0.085 and 0.130 mg/mL, respectively. For these initial turbidities, the maximum turbidity removal was achieved 80.1 %, 92 %, and 97.8 %, respectively. This work provides an innovative natural flocculant based on starch which can effectively treat turbid wastewaters.

Exploring the structural feature of water, alcohols, and their binary mixtures with concrete atomic charge assignments in Dreiding forcefield

The water, alcohols, and their binary mixtures are widely used in molecular simulations. However, the Dreiding force field lacks a generally accepted method for assigning atomic charges to these solvents during simulations. In this study, we propose a universal charge assignment for water and eight water-miscible alcohols in Dreiding. Through extensive molecular simulations, we demonstrate the good accuracy of our charge assignments in displaying characteristic of these solvents and their mixtures, including liquid density and structure. Moreover, we investigate equilibrium snapshot, radial distribution function, coordination number and hydrogen bonding, all of which confirm the miscibility of alcohols with water or ethanol. Notably, we reveal that the structure diversity among different mixtures can be attributed to distinctive characteristic of alcohols, including molecular volume, as well as the number and position of hydroxyls.

Closing the loop of polyurethane adhesives: Acidolysis process optimization

Polyurethane adhesive (PUA) are a specialized application of polyurethanes. Acidolysis of PUA waste yield a recycled polyol with tunable properties. This process was optimized by response surface methodology to predict the domain of parameters where the lowest of viscosity, hydroxyl, and acid values could be achieved. Relationships between temperature, polyurethane-to-polyol, and polyurethane-to-acid ratios, and viscosity, molecular weight, hydroxyl and acid values were established and optimal conditions were validated for a robust process. The polyurethane-to-acid ratio had the most significant influence on the acid value of the product. Hydroxyl value, viscosity and molecular weight were primarily affected by the polyurethane-to-polyol ratio. Using a recycled polyol obtained at 205 °C, a polyurethane-to-polyol ratio of 1.4 kg/kg, and a polyurethane-to-acid ratio of 50 kg/kg, we successfully produced a new adhesive incorporating up to 28 % recycled material. This demonstrated adhesion properties for wood applications on par with those of virgin adhesives, without experiencing crash phenomena.

Investigation of the Interaction between Poly(trimethylene carbonate) and Various Hydroxyl Groups

The interaction of poly(trimethylene carbonate) (PTMC) with hydroxyl group compounds was investigated as a model for polymer blending with polysaccharides. While 1-butanol, 2-butanol, ethylene glycol, and 1,2-cyclohexanediol showed almost no detectable interaction with PTMC in both solution states with the 1H NMR and solid states with the FT-IR, glucose and cellobiose suggested a slight change in the spectral pattern in FT-IR analysis. The thermal properties of the blended samples of PTMC and these hydroxyl groups were also investigated. Although the blends of PTMC with 1-butanol and 2-butanol did not influence thermal degradation behaviors due to their low boiling points, the PTMC blend with a higher number of hydroxyl groups, especially glucose and cellobiose, tended to increase thermal resistance and glass transition temperature, hence showing the existence of an interaction through hydrogen bonding.

Deep Eutectic Solvent-Based Aqueous Two-Phase Systems and Their Application in Partitioning of Phenol Compounds.

This work studies the partition of phenolic compounds, namely caffeic acid, syringic acid, vanillic acid, ferulic acid, and vanillin, in aqueous two-phase systems (ATPSs) formed by acetonitrile and deep eutectic solvents (DESs) based on choline chloride ([Ch]Cl) and carbohydrates (sucrose, d-glucose, d-mannose, arabinose, and d-xylose). The binodal curves built at 25 °C and 0.1 MPa using DES were compared with ATPS composed of [Ch]Cl and the same carbohydrates. The ability to form ATPS depends on the number and kind of hydroxyl groups in DES's hydrogen-bond donor compound (carbohydrates). ATPS based on DES showed biphasic regions larger than the systems based on [Ch]Cl and carbohydrates alone due to the larger hydrophilicity of DES. The ATPS were used to study the partition of the phenolic compounds. For all the systems, the biomolecules preferentially partitioned to the acetonitrile-rich phase (K > 1), and the best recovery in the top phase ranged between 53.36% (caffeic acid) and 90.09% (vanillin). According to the remarkable results, DES-based ATPS can selectively separate ferulic acid and vanillin for the top phase and syringic, caffeic, and vanillic acids for the bottom phase, achieving a selectivity higher than two.

Covalent interaction of ovalbumin with proanthocyanidins improves its thermal stability and antioxidant and emulsifying activity.

The structure of proanthocyanidins (PC) contains a large number of active phenolic hydroxyl groups, which makes it have strong antioxidant capacity. This study investigated the structural and functional properties of ovalbumin (OVA) modified by its interaction with PC. It was found that on increasing the concentration ratio of PC to OVA from 10:1 to 40:1, the free amino and total sulfhydryl contents of OVA decreased from 470.59 ± 38.77 and 29.81 ± 0.31 nmol mg-1 to 96.61 ± 4.55 and 21.22 ± 0.78 nmol mg-1, respectively, and the free sulfhydryl content increased from 7.65 ± 0.41 to 9.48 ± 0.58 nmol mg-1. These results indicated that CN and CS bonds were formed and PC was covalently linked with OVA. The PC content in the OVA-PC conjugates increased from 281.93 ± 12.92 to 828.81 ± 46.09 nmol mg-1 on increasing the concentration ratio of PC to OVA from 10:1 to 40:1. The contents of α-helix and β-turn of OVA decreased, and the contents of β-sheet and random coil increased, confirmed by circular dichroism. The tertiary structure of OVA was also altered according to the results of fluorescence and ultraviolet absorption spectra. The surface hydrophobicity of OVA-PC conjugates decreased with increasing bound polyphenol content. The conjugation of OVA to PC significantly improved its emulsification and antioxidant activity and denaturation temperature. This study may provide valuable information for improving OVA's functional properties and its PC conjugates for applications in the food industry. © 2024 Society of Chemical Industry.

Influence of imidazole-based ionic liquid surfactants on the wetting effect of long-flame coals

In order to study the wetting effect of C12MImBF4, C12MImBr and C12MImCl on long-flame coal, and their mechanism of action on coal-water bonding, physical experiments, molecular dynamics simulation and DFT theoretical calculation were combined in this work. It is confirmed that the imidazole ionic liquid surfactant optimizes the wetting effect by forming hydrogen bonds, reducing the surface tension of water, and increasing the number of free hydroxyl groups in coal. After the wettability test, the concentration of 4 g/L of the three ionic liquid surfactants had the best wetting effect on long-flame coal, and the contact angle at this concentration was reduced by more than 40 % compared with water within 0.2 s after dripping on the coal. Due to the difference in the anionic head group of the three surfactants, there are differences in the number and strength of hydrogen bonds formed between the three surfactants and water molecules, the results of wettability C12MImBF4 > C12MImCl > C12MImBr were presented. Combined with these characteristics of imidazole ionic liquids on long-flame coal, the reasonable application in the wet dust removal process of actual coal mine production can optimize the efficiency of droplet capture of coal particles, so as to effectively improve the dust removal capacity.

Biopolyol synthesis via ring-opening of epoxidized soybean oil with glycerol utilizing a novel sulfonic-functionalized ionic liquid as the catalyst at low temperature

Herein, a novel synthetic strategy for the preparation of soybean oil-based biopolyol has been established using ionic liquids (ILs) as the green and efficient catalysts via the ring-opening reaction of epoxidized soybean oil (ESO) with glycerol as the nucleophile. Among them, the sulfonic-functionalized IL 1-butylsulfonic-3-methylimidazolium trifluoromethanesulfonate ([BSO3HMIM]OTF) exhibited superior catalytic performance in the ring-opening reaction under mild reaction conditions, demonstrating excellent catalytic efficiency and a high hydroxyl number of the synthesized biopolyol products. The impacts of various reaction variables on the ring-opening reaction were systematically investigated employing one variable at a time (OVAT) and response surface methodology (RSM). Under the optimized reaction parameters, including a catalyst loading of 1.2 wt%, a reaction duration of 4 h, a molar ratio of glycerol to epoxy groups of 3:1, and a tert-butanol to substrate of 1:1 (w/w) at 45 °C, the highest epoxy group conversion rate and the hydroxyl number were found to be 98.0 ± 0.6 % and 285.0 ± 1.4 mg KOH/g, respectively. Characterization by NMR and FT-IR confirmed the successful synthesis of biopolyols, while thermal stability and rheological studies further highlighted their suitability for diverse industrial applications as valuable chemical intermediates. These findings underscore the potential of sulfonic-functionalized [BSO3HMIM]OTF IL as efficient and eco-friendly catalyst in sustainable biopolyol production.

Liquefaction optimization of grape pulp using response surface methodology for biopolyol production and bio-based polyurethane foam synthesis.

Both environmental and economic disadvantages of using petroleum-based products have been forcing researchers to work on environmentally friendly, sustainable, and economical alternatives. The purpose of this study is to optimize the solvothermal liquefaction process of grape pomace using response surface methodology coupled with a central composite design. After investigating the physicochemical properties of the liquified products (biopolyol) in detail, a bio-based rigid polyurethane foam (RPUF) was synthesized and characterized. The hydroxyl and acid numbers and viscosity values of all the biopolyols were analyzed. According to variance analysis results (%95 confidence range), both the reaction temperature and catalyst loading were determined as significant parameters on the liquefaction yield (LY). The model was validated experimentally in the following reaction conditions: 4.25% catalyst loading, 50 min reaction time, and 165 °C reaction temperature, which yields an LY of 81.3%. The biopolyols produced by the validation experiment display similar characteristics (hydroxyl number: 470.5 mg KOH/g; acid number: 2.31 mg KOH/g; viscosity: 1785 cP at 25 °C) to those of commercial polyols widely preferred in the production of polyurethane foam. The physicochemical properties of bio-based foam obtained from the biopolyol were determined and the thermal conductivity, closed-cell content, apparent density, and compressive strength values of bio-based RPUF were 31.3 mW/m·K, 71.1%, 33.4 kg/m3, and 105.3 kPa, respectively.

Research Status of Lignin-Based Polyurethane and Its Application in Flexible Electronics.

Polyurethanes (PU) have drawn great attention due to their excellent mechanical properties and self-healing and recyclable abilities. Lignin is a natural and renewable raw material in nature, composed of a large number of hydroxyl groups, and has a great potential to replace petroleum polyols in PU synthesis. This review summarizes the recent advances in modification methods such as the liquefaction, alkylation, and demethylation of lignin, and a systematic analysis of how to improve the reactivity and monomer substitution of lignin during polyurethane synthesis for the green manufacturing of high-performance polyurethanes was conducted. Polyurethane can be used in the form of films, foams, and elastomers instead of conventional materials as a dielectric or substrate material to improve the reliability and durability of flexible sensors; this review summarizes the green synthesis of polyurethanes and their applications in flexible electronics, which are expected to provide inspiration for the wearable electronics sector.

Zwitterionic adsorbents derived from self-Exfoliated ionic covalent organic frameworks for efficient Co-Removal of anionic and cationic radionuclides

Exfoliating Covalent Organic Frameworks (COFs) into few-layer or even monolayer nanosheets not only improves the exposure of active sites and facilitates mass transfer efficiency, but also enhances their solubility or dispersion to achieve solution processability. As the Coulomb repulsion can weaken the stacking interactions, the construction of ionic COFs shows promising prospects for obtaining self-stripping nanosheets, but precisely controlling the self-exfoliated degree remains a challenge. Herein, we found for the first time that varying the number of hydroxyl groups in the building blocks could significantly affect the self-exfoliated degree for ionic COFs, and thus successfully produced a series of ionic COFs with stepwise solubility differences. Interestingly, the trend of self-exfoliated degree and solubility of cationic (EBCOFs) and anionic COFs (SDCOFs) were completely opposite to each other. Mechanistic studies indicated that more hydroxyl groups as electron donating groups increased the electron density of ionic COFs, resulting in a decrease in the Coulomb repulsion of cationic COFs (EBCOFs) but an increase in the Coulomb repulsion of anionic COFs (SDCOFs). Furthermore, in order to achieve the efficient co-removal of anionic and cationic radionuclides, we assembled cationic and anionic COF nanosheets through electrostatic attraction to obtain a novel zwitterionic COF (EB@SD COF) with both anion and cation adsorption sites. Impressively, EB@SD COF demonstrated rapid and efficient co-adsorption of ReO4- (a substitute for TcO4-) and Sr2+ with the maximum adsorption capacities of 117.6 and 122.4 mg/g, respectively. This work not only developed an effective zwitterionic COF adsorbent for the co-removal of radionuclides but also broadened the horizon of preparation methods for self-exfoliated ionic COFs.

Microscopic removal mechanism of 4 H-SiC during abrasive scratching in aqueous H2O2 and H2O: Insights from ReaxFF molecular dynamics

Single-crystal silicon carbide (SiC) substrates with ultra-smooth and low-damage characteristics are at the core of high-power chip manufacturing. However, their high hardness and brittleness pose significant challenges to the polishing process. Although current polishing methods based on chemical reactions and mechanical induction removal improve polishing efficiency, the microscopic removal mechanism remains unclear. In this study, the single-diamond abrasive scratching process of 4 H-SiC was investigated in aqueous H2O2 and pure H2O using ReaxFF molecular dynamics. The simulation results showed that the three reactants of Si-OH, Si-O, and Si-H appeared on the silicon surface, and the hidden C atoms were exposed under scratching by the abrasive and oxidised C-O functional groups. The Si and C atoms in SiC were removed in the mechanical, adhesive, and oxidative forms owing to the continuous extrusion and shearing of the abrasive. In addition, the difference between 4 H-SiC in aqueous H2O2 and pure H2O environments is mainly reflected in the number of hydroxyl (-OH) groups produced. Aqueous H2O2 can decompose and promote H2O molecules to produce more -OH groups, resulting in more atoms being oxidised and removed. These results have guiding significance in revealing the polishing removal mechanism of the 4 H-SiC substrate.

Green biocatalytic synthesis of (hydroxy)cinnamic monoterpenyl esters in biomass solvent: Mechanism underlying different reaction efficiency

(Hydroxy)cinnamic acids (HCAs), a kind of prevalent phenolic acid compound, boast diverse biological activities. However, their limited liposolubility impedes their utilization in oil-based systems. Addressing this challenge, we presented an eco-friendly approach to synthesize (hydroxy)cinnamic monoterpenyl esters in biomass solvent 2-methyltetrahydrofuran (2-MeTHF), grafting antibacterially active monoterpenyl onto phenolic acid compounds through esterification/transesterification. This green enzymatic catalytic strategy successfully synthesized a series of cinnamic monoterpenyl esters (yield >87.84%), p-coumaric monoterpenyl esters (yield >67.26%), and caffeic monoterpenyl esters (yield >10.55%). The mechanism difference in reaction efficiency of different hydroxyl cinnamic acids was revealed through kinetic calculation and molecular docking. As the number of hydroxyl group increased, the affinity between substrates and lipase decreased, which was reflected by the Km value, in which the Km value of cinnamic acid, p-coumaric acid and caffeic acid were 23.72, 52.04 and 60.05, respectively. Furthermore, molecular docking results showed that the strong binding of the hydroxyl groups to the hydrophobic cavity of the lipase resulted in the need for more energy to twist the reaction site closer to the active center during the reaction. This research provided a green and feasible route for the synthesis of phenolic acid ester derivatives.

Predicting antimicrobial properties of lignin derivatives through combined data driven and experimental approach

Meta-analysis, experimental and data-driven quantitative structure–activity relationship (QSAR) models were developed to predict the antimicrobial properties of lignin derivatives. Five machine learning algorithms were applied to develop QSAR models based on the ChEMBL, a public non-lignin specific database. QSAR models were refined using ordinary-least-square regressions with a meta-analysis dataset extracted from literature and an experimental dataset. The minimum inhibition concentration (MIC) values of compounds in the meta-analysis dataset correlate to classification-based descriptors and the number of aliphatic carboxylic acid groups (R2 = 0.759). Comparatively, QSARs derived from the experimental datasets suggest that the number of aromatic hydroxyl groups were better predictors of Bacterial Load Difference (BLD, R2 = 0.831) for Bacillus subtilis, while the number of alkyl aryl groups were the strongest correlation in predicting the BLD (R2 = 0.682) of Escherichia coli. This study provides insights into the type of descriptors that correlate to antimicrobial activity and guides the valorization of lignin into sustainable antimicrobials for potential applications in food preservation, fermentation, and other industrial sectors.

Carbon Nanosheet Preparation By Low-Temperature Two-Step Carbonization: A Study of Their Properties and Mechanism of Adsorption of Oxidized H2S.

Straw, as a kind of biomass waste, has the advantages of low cost and abundant storage, which makes it a promising renewable resource. Using rice straw as a carbon source, carbon nanosheets were prepared by a two-step carbonization method combining low-temperature pyrolysis and low-temperature hydrothermal, and they were used as H2S removal agents. The results showed that during the two-step carbonization process, the adsorption performance of carbon nanosheets for H2S showed a tendency of enhancing and then weakening with the increase of pyrolysis temperature in the first step, and the sulfur capacity could reach 3.1 mg/g at the maximum of the pyrolysis temperature of 200 °C, which was superior to or close to that of the modified or activated carbon. The XPS, EPR, and CO2-TPD tests showed that the surface of carbon nanosheets was alkaline, containing a large number of hydroxyl groups and the presence of phenoxy persistent free radicals or semiquinone persistent free radicals. It was analyzed that the direct or indirect oxidation of H2S by the persistent radicals under an alkaline environment could convert the -2-valent sulfur into -1-, 0- and +6-valent sulfur to realize the adsorption and removal of H2S. This work, while offering the possibility of utilizing carbon nanosheets made from straw as a material for H2S adsorption and removal, also expands the application of straw waste in exhaust gas treatment.

Preparation of microencapsulated physicochemical composite retardant and study of the flame retardant mechanism

In order to solve the shortcomings of traditional inhibitors, which are easy to be interfered by the outside world during the inhibition process and the active ingredients are easy to be oxidized and invalidated, microencapsulated inhibitors were developed. In this study, we prepared microencapsulated inhibitors of varying wall-to-core ratios using a composite phase of polyethylene glycol 20,000 (PEG-20000) and octenyl amyl succinate (OSAS) as the wall material and a lauryl glucoside (APG-12) and butyl hydroxyanisole (BHA) phase as the core material. After thoroughly mixing the microcapsule inhibitor with coal samples, simultaneous thermal analyzer (TG/DSC) and a temperature-programmed system were used to evaluate the resisting qualities of the produced microencapsulated inhibitors. The results of the temperature programmed experiment showed that the overall CO release from the blocked coal samples was less than that of the original coal. According to thermogravimetric results, the most effective inhibition occurred when the wall/core ratio of the microcapsule inhibitor was 4:1. This also resulted in a reduction of the maximum coal weight loss rate from 1.34 to 0.96 %/min and an increase in the maximum coal weight loss temperature from 477.4 to 507.6 °C. The microencapsulated inhibitor melts in the wall at 57.4 °C, enabling temperature-sensitive intelligent control of core release. Following heating the raw and inhibited coal samples to 100 and 200 °C, respectively, Fourier infrared spectroscopy was conducted. At these temperatures, the amounts of ether bonds increased by 20.4 and 22.6 %, and the number of free hydroxyl groups decreased by 12.8 and 2.7 %, respectively, in the inhibited coal samples. Finally, molecular dynamics theory was applied to investigate the inhibitory mechanism. The prepared microcapsule retardant effectively inhibited the spontaneous combustion reaction of coal, suggesting this microcapsule inhibitor could be manufactured as a novel inhibitor for coal spontaneous combustion.