OH Bond Research Articles

Effects of two wet exfoliation strategies on the yield and colloidal behavior of 2D hexagonal boron nitride nanosheets

Abstract We report the exfoliation process optimization, physicochemical characterizations, and comparative aggregation behavior of the inorganic 2D nanomaterial hexagonal Boron Nitride (h-BN) produced from two repetitive sonication-centrifugation processes with varying centrifugation speeds and recycle frequency: Continuous and Segmented protocols. Enhancing exfoliation efficiency and understanding aqueous stability are essential for sustainable design and environmental applications. Results showed that the Segmented protocol outperformed the Continuous protocol by having a six-fold increase in the exfoliated h-BN nanosheet yield by reusing the unexfoliated bulk h-BN and decreasing centrifugation speeds. Centrifugation speeds of 1880 and 950 rpm produced nanosheets of similar sizes due to the slight difference in the centrifugal force generated in both protocols. Moreover, nanosheets from both protocols had enhanced polarity due to the higher amounts of −OH bonds attached to the exposed edges of the nanosheets. However, the hydroxylation percentage decreased with centrifugation speed. Both protocols produced h-BN nanosheets that were stable in DI water dispersion. The comparatively lower initial aggregation rate at all centrifugation speeds supported the fact that the Segmented protocol nanosheets were more stable than the Continuous ones. The Segmented protocol h-BN nanosheets showed better overall stability at lower speeds than the other centrifugation speeds. Segmented protocol nanosheets from 3750 rpm had the lowest aggregation rate than the other centrifugation speed. These findings assist in finding the balance between exfoliation protocol, environmental application, and implication of h-BN nanosheets.

Revealing the Water Structure at Neutral and Charged Graphene/Water Interfaces through Quantum Simulations of Sum Frequency Generation Spectra.

The structure and dynamics of water at charged graphene interfaces fundamentally influence molecular responses to electric fields with implications for applications in energy storage, catalysis, and surface chemistry. Leveraging the realism of the MB-pol data-driven many-body potential and advanced path-integral quantum dynamics, we analyze the vibrational sum frequency generation (vSFG) spectrum of graphene/water interfaces under varying surface charges. Our quantum simulations reveal a distinctive dangling OH peak in the vSFG spectrum at neutral graphene, consistent with recent experimental findings yet markedly different from those of earlier studies. As the graphene surface becomes positively charged, interfacial water molecules reorient, decreasing the intensity of the dangling OH peak as the OH groups turn away from the graphene. In contrast, water molecules orient their OH bonds toward negatively charged graphene, leading to a prominent dangling OH peak in the corresponding vSFG spectrum. This charge-induced reorganization generates a diverse range of hydrogen-bonding topologies at the interface driven by variations in the underlying electrostatic interactions. Importantly, these structural changes extend into deeper water layers, creating an unequal distribution of molecules with OH bonds pointing toward and away from the graphene sheet. This imbalance amplifies bulk spectral features, underscoring the complexity of many-body interactions that shape the molecular structure of water at charged graphene interfaces.

Robust quantum spin liquid state in the presence of giant magnetic isotope effect in D3LiIr2O6

The deuterium isotope effect on the honeycomb iridate H3LiIr2O6, a quantum spin-orbit-entangled liquid, was examined by synthesizing D3LiIr2O6. The structural refinements indicate the different character of the interlayer OH and OD bonds, which results in a giant isotope effect on the magnetic interactions; the antiferromagnetic Curie-Weiss temperature |θCW| of D3LiIr2O6 increases to ~ 170 K from ~ 100 K of H3LiIr2O6. Nevertheless, the quantum liquid state is robust against the deuterium isotope exchange in contrast to the theoretical prediction that the Kitaev spin liquid is stable only for a limited phase space of magnetic interactions. The bond- and site disorders associated with disordered OD(H) bonds, in combination with Kitaev physics, may play a role in realizing the quantum liquid state.

Removal of malachite green dye by adsorption onto chitosan‐montmorillonite nanocomposite: Kinetic, thermodynamic and equilibrium studies

AbstractIn this study, the efficiencies of chitosan, montmorillonite, and chitosan/montmorillonite composites in various ratios for the removal of malachite green dye from aqueous solutions were investigated, and their maximum adsorption capacities were compared, and the effects of factors such as composite concentration, pH, contact time, dye concentration, and temperature were examined. Recovery attempts using different chemicals were also performed. Adsorption was analyzed using Langmuir and Freundlich isotherm models, and thermodynamic analyses were conducted. Fourier‐transform infrared (FTIR) and scanning electron microscopy (SEM) analyses were used to investigate surface changes. The highest adsorption capacity was found for the 20% chitosan/montmorillonite composite (400 mg g−1). Temperature studies indicated a decrease in adsorption capacity with increasing temperature. Kinetic studies observed that the data fit the pseudo‐second‐order kinetic model better. In recovery attempts, more than 95% recovery was achieved with HNO3 and HCl. FTIR results showed that chitosan–montmorillonite interactions involved ‐NH, ‐OH, C=O, and C‐O bonds, while dye binding was mainly through OH bonds. SEM analysis revealed that montmorillonite reduced surface cracks and roughness, creating a more homogeneous structure, and more rough areas appeared after dye binding. As a result, the chitosan/montmorillonite composite significantly enhanced dye adsorption capacity.

ADSORPTION PROCESS OF PESTICIDE ON SWCNT FUNCTIONALIZED AND CROSSLINKED WITH CHITOSAN USING PM3 SEMI-EMPIRICAL METHOD AND MONTE CARLO SIMULATION

In this work, using the PM3 semi-empirical method, the oxidation of the single-walled carbon nanotube (SWCNT) was studied by sulfuric and nitric acid for the incorporation of carbonyl (C=O), phenol (OH) and carboxylic (COOH) groups in the C=C bonds present on the surface of the nanotube. Subsequently, the crosslinking of the oxidized SWCNT (SWCNTox) and chitosan (Q) was observed through hydrogen bonds of the C=O and OH bonds with 2.34 Å, the process was endothermic and soluble in polar solvents due to the presence of OH and NH groups in the structure of SWCNTox/Q. The Monte Carlo modeling allowed to study the adsorption of pesticides in the SWCNTox/Q at different temperatures, where the QSAR (quantitative structure activity relationship) properties allowed predicting the behavior of the pesticides, that is, the degree of hydrophobicity (log P) and accessible surface area (ASA) were important parameters in the evaluation of SWCNTox/Q as an adsorbent and surface interacting with pesticides respectively. Finally, the adsorption was a physisorption process due to the electronegativity of the CO, OH, NH2, NH and C=O bonds.

Advanced Copper Oxide Chemical and Green Synthesis: Characterization and Antibacterial Evaluation

Recent advancements in nanotechnology have improved the application of copper oxide (CuO) nanostructures, known for their diverse antibacterial, electrical, catalytic, optical, and pharmacological properties, which depend on nanoparticle morphology. This study investigated two synthesis methods for structured CuO: microwave-assisted hydrolysis and ultrasound using copper acetate and KOH, and an eco-friendly method involving cholesterol-free egg white albumin and Solanum lycopersicum extract. Characterization techniques, including XRD, FTIR, and SEM-EDS, were utilized to analyze the produced CuO. XRD confirmed high-purity monoclinic CuO structures in the sample obtained via the chemical method, while characteristic peaks of tenorite and dolerophanite were observed in the albumin-synthesized sample. ATR-FTIR analysis revealed O-H stretching bands around 3400 cm−1, indicating adsorbed H-OH or -OH and strong Cu-O bond peaks at 434 cm−1. The CuO synthesized via microwave and ultrasound methods displayed superior crystallinity compared to commercial CuO. SEM illustrated various morphologies, such as flakes, microspheres, and irregular polyhedra, influenced by the presence of proteins and organic acids. Antibacterial tests demonstrated the effective inhibition of Escherichia coli and Enterococcus faecalis, confirming the potential of CuO as a promising antibacterial agent. Overall, the findings highlight the effectiveness of green chemistry in developing crystalline CuO for various applications.

Quantum optimal control of molecular coherent states

Abstract In this paper, we address the optimal control problem in molecular systems, focusing on transitions within coherent states characterised by complex coefficients. Employing Hölder’s inequality, we establish a mathematical relationship between the energy requirement and the distance separating the initial and the target coherent states. A key part of our study is the application of this framework to the H2O molecule, specifically examining the local OH bond. Here, we demonstrate how energy requirements for the state transitions are influenced by the distance between these states. Furthermore, we investigate the effects of a heat bath coupled to the system, by analysing its impact on transferring the molecular system to different final coherent states. These coherent states are defined as almost eigenvectors of the Generalised Heisenberg Algebra (GHA) annihilation operator. By using the Perolomov approach, another type of coherent states for the Morse potential associated with the GHA can be constructed. By leveraging the GHA structure, we revisit and analyse Morse coherent states previously established for certain diatomic molecules, offering a deeper insight into the dynamics of state transitions under various conditions.

Removal of Cr(VI) from electroplating wastewater by CoNi-LDH@NHCS electrode and its electrocatalytic ammonia production

Excess Cr(VI) and nitrates from industrial processes can pose a serious threat to humans and the environment. In this study, a CoNi-layered double hydroxide@nitrogen doped hollow carbon sphere (CoNi-LDH@NHCS) electrode was prepared and used for Cr(VI) removal by capacitive deionization (CDI) as well as waste CoNi-LDH@NHCS electrodes were used for ammonia production (NO3RR). The CoNi-LDH@NHCS electrode could remove up to 98.66 % of 10 ppm Cr(VI). In the actual electroplating wastewater, the removal of Cr(VI) by CoNi-LDH@NHCS electrode was 73.91 %, which showed good deionization performance. Density-functional theory calculations show that the oxygen atoms in the Cr(VI) anion and the hydrogen atoms on the surface of the electrode form hydrogen bonds and are adsorbed on the surface of the electrode under the effect of polarity, and the OH bonds on the surface of the electrode are elongated or even dehydrogenated and eventually form Cr(III)-OH. We also produced a high ammonia yield of 30.51 mg h−1mgcat−1 by using the CoNi-LDH@NHCS electrode that was discarded after the adsorption cycle as a catalyst for electrocatalytic nitrate reduction. This work enabled the sustainable use of electrode materials in addition to offering an effective technique for removing Cr(VI) from electroplating wastewater.

Features of gas chromatographic analysis of thermally unstable compounds

Confirming the stability of analytes during gas chromatographic (GC) analysis is an important criterion, especially for previously uncharacterized compounds. However, the variations of absolute peak areas at different injector temperatures usually do not allow us to reveal the thermal instability of analytes during GC analysis. Such variations may be caused by peak area known discrimination typical for using capillary columns, especially at low split injection. The thermal instability can be revealed only when using relative peak areas.The dependences of the relative peak areas of unstable analytes on the injector temperature (descending), as well as similar dependences for products of their decomposition (ascending), are characterized by the existence of two limits. Low-temperature limits correspond to the initial quantities of unstable analytes, and high-temperature limits, to their complete transformations. Such dependences can be approximated with an equation of logistic regression (synonymous: sigmoid or Boltzmann approximation).The relationships and features of gas chromatographic analysis of thermally unstable compounds are considered with products of free-radical isopropylbenzene (cumene) chlorination and with solutions of ethyl diazoacetate in different solvents as examples. The major cumene chlorination product, (1-chloro-1-methylethyl)benzene, undergoes dehydrochlorination at injector temperatures above 200 °С to form a single product, α-methylstyrene. The analysis of the ethyl diazoacetate solutions is accompanied by the formation of ethyl alkoxyacetates, products of the insertion of intermediate ethoxycarbonylcarbene into OH bonds of alcohols, if they are used as solvents. Comparing the temperatures of half-conversion of the initial ester, T(50 %), and half-formation of the products shows that they are equal to each other. This confirms both the process mechanism and the correctness of the data approximation.

Exploring the Cellulose Content on the Thermal and Mechanical Properties of Banana Peel Blend Tapioca Starch Bioplastic

Petrochemical polymers are convenient but harmful to humans and the environment. In response to growing environmental concerns over petroleum-based polymers, this study developed a biodegradable plastic made from tapioca and banana peel starch. Tapioca flour, banana peel starch, and 3g, 6g, and 9g of cellulose were used via solvent cast technique to fabricate bioplastic films. Fourier transform infrared spectroscopy shows strong peaks at 3400-3200 cm-1, corresponding to OH bond stretching vibrations for all obtained films. The bioplastics film displayed good performance in tensile testing when 6g of cellulose was used as compared to other formulations. Thermogravimetric analysis showed that adding cellulose enhanced the thermal properties where the temperature of 139.0394 ℃ (T20) and 140.16 ℃ (T50) shifted to a higher temperature when 9g cellulose was incorporated with the blend matrix. Interesting to note that 3g of cellulose absorbs the most water however 9g loses the least weight. This phenomenon is due to an increase in the cellulose-hydroxyl hydrogen bonding. On the other hand, the modified films are insoluble in acetic acid, moderately soluble in ammonia, and entirely soluble in sulphuric acid for solubility behaviour analysis. The banana peel starch blend and tapioca powder film modified with cellulose bioplastics have the potential to be applied ideally for food packaging.

Catalytic pyrolysis mechanism of tetrabromobisphenol A by calcium oxide: A density functional theory study

In this paper, the mechanisms of catalytic pyrolysis of tetrabromobisphenol A (TBBPA) by calcium oxide (CaO) were studied through density functional theory methods. The results indicate that the phenolic hydroxyl group of TBBPA is the preferred site for CaO to extract protons, and the generated anion further transforms into 2,6-dibromophenol via demethylation and hydrogen transfer reactions. The reaction activity of CaO with hydrogen bromide is relatively high, with an energy barrier of 133.2 kJ/mol. CaO produces calcium ions, which combine with bromine ions to form calcium bromide to achieve the purpose of fixing bromine. In addition, the participation of calcium ions results in the OH bond being easier to crack, which further lowers the reaction energy barrier of keto-enol tautomerism reactions H2O produced during catalytic pyrolysis also has an obvious catalytic effect, and the energy barrier of the keto-enol tautomerism reaction decreased from 309.1 kJ/mol to 150.6 kJ/mol with the participation of H2O.

Synthesis, crystal structures, DFT calculations, and oxygen radical absorbance capacity of 5-arylidene-thiazolidine-2,4‑dione derivatives

A new green methodology has been developed for the synthesis of a series of substituted 5-arylidene-2,4-thiazolidinediones (ATZDs) 3a-q through Knoevenagel condensation, using barium hydroxide as an efficient heterogeneous catalyst. All compounds were characterized by ¹H NMR, ¹³C NMR, and HRMS spectroscopy. Additionally, seven compounds were analyzed by X-ray diffraction (XRD). Furthermore, some selected TZD derivatives were screened for their antioxidant activity using oxygen radical absorbance capacity (ORAC) assays. The results showed that five compounds exhibited excellent antioxidant properties, with ORAC values ranging from 4.73 TE to 6.31 TE, surpassing the reference antioxidants ferulic acid (3.70 TE) and melatonin (2.45 TE). Computational investigations based on the DFT method revealed that these compounds exert their antioxidant activity primarily through the HAT mechanism, preferentially from the OH bond rather than the NH bond. This study highlights the advantages of this methodology, providing products of high purity, with good yields and short reaction times, and proposes 5-arylidene-thiazolidine-2,4‑dione derivatives as promising antioxidants.

Thermally‐Stable Single‐Site Pd on CeO2 Catalyst for Selective Amination of Phenols to Aromatic Amines without External Hydrogen

AbstractDeveloping a new route to produce aromatic amines as key chemicals from renewable phenols is a benign alternative to current fossil‐based routes like nitroaromatic hydrogenation, but is challenging because of the high dissociation energy of the Ar−OH bond and difficulty in controlling side reactions. Herein, an aerosolizing‐pyrolysis strategy was developed to prepare high‐density single‐site cationic Pd species immobilized on CeO2 (Pd1/CeO2) with excellent sintering resistance. The obtained Pd1/CeO2 catalysts achieved remarkable selectivity of important aromatic amines (yield up to 76.2 %) in the phenols amination with amines without external hydrogen sources, while Pd nano‐catalysts mainly afforded phenyl‐ring‐saturation products. The excellent catalytic properties of the Pd1/CeO2 are closely related to high‐loading Pd single‐site catalysts with abundant surface defect sites and suitable acid‐base properties. This report provides a sustainable route for producing aromatic amines from renewable feedstocks.

CuO/Cu(OH)2@g-C3N4 derived from CuBTC/g-C3N4 for two channel photocatalytic hydrogen peroxide production

Photocatalytic production of H2O2 is indeed a safe, sustainable and cost-effective technology, offering an environmentally friendly solution to the energy crisis through solar photocatalysis. However, it still faces challenges such as reliance on organic electron donors and pure O2, as well as inefficiencies in hole utilization. To overcome these limitations, a dual-channel photocatalytic system has been developed. In this study, we showcase the efficiency of the CuO/Cu(OH)2@g-C3N4 composite, derived from CuBTC/g-C3N4 via NaOH treatment, as a high-performance dual-channel photocatalyst for H2O2 production. Under visible light (λ ≥ 420 nm), this composite achieves a H2O2 yield of 1354 μmol/L in 120 min without any sacrificial agent, outperforming g-C3N4 by 8.4 times, CuO by 13.6 times and CuO@g-C3N4 by 1.9 times. Quenching experiments and electron paramagnetic resonance spectra confirmed that HO• and O2•− are intermediate products in the photocatalytic process, following a two-step single-electron reaction pathway. The superior activity of CuO/Cu(OH)2@g-C3N4 in H2O2 generation can be attributed to the synergistic effects of OH bonds on the CuO@g-C3N4 Z-type heterojunction and Cu(OH)2. This research presents a straightforward and promising approach for developing highly efficient photocatalysts for energy conversion.

Spectroscopic analysis of single and multiphase electrical discharge for clean energy conversion

Abstract In this study, we examined non-thermal atmospheric pressure plasma processes operating under varying conditions using different liquid and gaseous hydrocarbon materials. The light emission from the discharges were analyzed through optical emission spectroscopy to comprehend the products generated in different parameter space. The gaseous products from each of these analyses were also collected and analyzed through gas chromatography. Analysis of the optical emission from the discharge and concentration of the gaseous products show a linear trend between emission intensity ratio H α /C2 and gas concentration ratio H2/C2H x . Gas temperature and electronic excitation temperature of different experimental conditions were also compared and indicates that spark discharge relates to higher electronic excitation temperature compared to glow discharge of similar medium. Higher electronic excitation temperature leads to generation of different products from spark discharge compared to glow discharge. Glow discharge generates more of the intermediate products. Whereas spark discharge, because of its higher electronic excitation temperature, leads to higher rate of dissociation and therefore generates more of the dissociated products. Glow discharge, for example generates more of OH and H from the moisture present in the carrier gas as impurity, whereas spark discharge would generate more of H α and O particles further breaking down the OH bonds. Finally, UV–Vis analysis was performed on the liquid products of the discharge and reveals that the photo-centers and the newly generated soot nano particles absorb the UV range lights and some of the visible range light emission mostly up to ∼600 nm.

Enhancement of removing OH bonds from low-temperature-deposited silicon oxide films by adding water vapor into NH3 gas annealing at 130 °C

Abstract In this study, it is revealed that annealing with water-vapor-added NH3 gas (water-added NH3) is more effective than with dry NH3 at removing residual OH bonds in silicon oxide (SiOx) films deposited by atmospheric chemical vapor deposition with an organic silicon source. Fourier transform infrared spectra showed that the reduction amount of OH bonds using the water-added NH3 was ∼4 or ∼1.3 times larger than using the conventional dry N2 or dry NH3 mixed with N2 gas without water, respectively. This result is somewhat surprising because water is a potential candidate as a source of OH. The effect of water vapor on OH bond removal can be explained by considering the following three factors; the first is that low-temperature SiOx films are constrained somewhat, the second is that strained Si-O-Si bonds are in a higher or more unstable energy state than strain-free ones, and the third is that highly strained bonds are easily hydroxylated to form Si-OH bonds.

Proton quantal delocalization and H/D translocations in (MeOH)nH+ (n = 2, 3).

In this study, we present results from path integral molecular dynamics simulations that describe the characteristics of the quantum spatial delocalizations of protons participating in OH bonds in (MeOH)2H+ and in (MeOH)3H+. The characterization was carried out by examining the overall structures of the corresponding isomorphic polymers. To introduce full flexibility in the force treatment, we have adopted a neural network fitting procedure based on second-order Møller-Plesset perturbation theory predictions. For the dimer case, we found that the spatial extent of the shared connective proton can be portrayed in terms of a prolate-like structure with typical dimensions of ∼0.1 Å. On the other hand, the dangling polymers lie confined within a thin spherical layer, spread over length scales of the order of ∼0.25 Å. In contrast, connective protons in (MeOH)3H+ exhibit larger delocalizations along the O-H bond and more localized ones along perpendicular directions, compared to their dangling counterparts. We also examined the characteristics of the relative propensities of H and D isotopes to be localized in dangling and connective positions. Physical interpretations of the different thermodynamic trends are provided in terms of the local geometrical characteristics and of the strengths of the corresponding intermolecular connectivities.

Conformational Geometry Matters: The Case of the Low-Melting-Point Systems of Tetrabutylammonium Triflate with Fumaric or Maleic Acid.

For this article, the interaction of tetrabutylammonium trifluoromethanesulfonate (TBATFO) with either fumaric (FUM) or maleic (MAL) acid has been investigated. These acids are isomers and can be considered the trans and cis configurations of the same molecular geometry. When TBATFO is mixed with FUM, an eutectic point is obtained for a relative composition of 90-10 (molar ratio), with a melting point of ≈90 °C. If maleic acid is mixed with TBATFO, one obtains an inhomogeneous phase with the retention of a solid portion immersed in a liquid phase, even above 90 °C. DFT calculations helped to model the interaction between the components. It is suggested herein that TBATFO interacts more strongly with FUM than with MAL, due to possible interactions in two different sites for hydrogen bonding (HB) in FUM. In MAL, one of the HB sites is instead retained in the intramolecular interactions; therefore, fewer sites are available for intermolecular interactions. Infrared spectroscopy measurements have confirmed this scenario, in which the hydrogen bonds of the acid molecules are replaced by HB between the acid and the ionic couple: for both kinds of mixtures, the vibration region of the OH bonds is strongly affected by mixing. However, in the case of FUM, the vibrations of the SO3 group of the TFO anion are displaced, while they remain in practically the same frequency position in the case of MAL.

Low-valent manganese active sites: Insight into reinforced interaction with sulfonated anthraquinone dye and kinetic adsorption studies over iron-modified cryptomelane

This study presents a facial co-precipitation method to enrich low-valent manganese sites for iron-doped cryptomelane. Fourier-transform infrared spectroscopy exhibits a noticeable enhancement of both vibrations at 1041 and 1116 cm-1 ascribed to Mn3+-OH bond over as-prepared materials. X-ray diffraction, scanning electron microscopy, Raman spectroscopy, the temperature-programmed desorption of oxygen and inductively coupled plasma-mass spectrometry results all verify the increase in oxygen vacancies on iron-doped cryptomelane. The vital role of Mn3+-OH sites for adsorptive removal of acid blue 62 (AB62) was experimentally evident when adsorption capacity (Qe, mgAB62/gadsorbent) increased from 54 ± 1.3 mg/g (for non-doped cryptomelane) to 161 ± 6.7 mg/g (for Fe-0.15) at initial pH 5.7. The decrease of Qe from 313 mg/g (for initial pH 3.70) to 67 mg/g (for initial pH 9.95) over Fe-0.15 suggests protonation in acid media and deprotonation in basic media, reflecting efficient Mn3+-OH sites for reinforced interaction with sulfonate groups. The disappearance of sharp bands at 1041 and 1116 cm-1 after adsorption and the replenishment of a broad band at ∼1250 cm-1 over Fe-0.15 demonstrate the displacement of sulfonate groups by -OH species (from Mn3+-OH sites). Moreover, the deterioration of two stretching modes for O=S=O at 1187 and 1230 cm-1 after adsorption reveals the formation of a monodentate or bidentate complex. Kinetic studies confirm the compatibility of AB62 chemisorption over Fe-0.15 with the pseudo-second-order kinetic, Elovich, and Langmuir isotherm models. The current findings first support evidences for the AB62 chemisorption on iron-doped cryptomelane and a Fe-0.15-feasible adsorbent for removal of sulfonated anthraquinone dye.

Mechanism of dust suppressant by sodium carboxymethyl cellulose grafted acrylic copolymer

In order to inhibit dust, a substance C-PAA was synthesized by free radical polymerization using sodium carboxymethyl cellulose and acrylic acid as raw materials and ammonium persulfate as an initiator. The optimal synthesis process was determined by using a single factor experimental method. Quantum chemistry and experiments were used to investigate the chemical synthesis of C-PAA. The results indicate that the active centers of the reaction were at the OH bond of sodium carboxymethyl cellulose, where H was seized by ·SO4-, produced by ammonium persulfate, to form an alkoxyl radical. Concurrently, ·SO4- attacked acrylic acid, resulting in the breakage of the CC bond, creating a CC bond, and combining with the alkoxyl group to create a new ether group that produced the compound C-PAA. The enthalpy change and activation energy of the reaction were −178.40 KJ/mol and −22.59 KJ/mol, respectively, and the infrared absorption peaks of the newly generated fatty ether and the increase in the relative content of the ether group in the final product proved that the preparation of C-PAA was successful. In order to further improve the wetting performance of the dust suppressant, pyrene fluorescence spectrometry was used to determine the critical micelle concentration of the surfactant sodium dodecyl sulfate as 1.5 g/L, and 1.5 g/L sodium dodecyl sulfate was mixed with C-PAA to obtain the dust suppressant SC-PAA. In comparison to the H2O-lignite system, the total number of hydrogen bonds in the SC-PAA-lignite system increased from 2023 to 2405, according to the molecular dynamics results. The rationale is that C-PAA in SC-PAA has a plethora of oxygen-containing functional groups, which enable it to create more hydrogen bonds with H2O as well as amino and hydroxyl groups on the surface of lignite. Due to hydrogen bonding, the dust suppressant is able to gather more water molecules adsorbed on the surface of the lignite. It then utilizes the capillary force of the coal pores to penetrate deeply into the fissures within the coal particles, thereby enhancing the wetting impact on the lignite.