Adsorption Behavior Research Articles

Synthesis and enhanced adsorption for F− by three novel high entropy LDHs using TEA-assisted hydrothermal technology

Nowadays the design, preparation and application of high entropy LDHs (HE-LDHs) has already become research hotspots. In this paper, three types of high entropy ZnCoCrMgZr-LDHs (HE-LDHs-1, 2 and 3) were successfully prepared for the first time using TEA as alkali source by simple hydrothermal synthesis, and characterized by XRD, TG, SEM, X-ray photoelectron spectroscopy, BET and zeta potential. The effect of triethanolamine (TEA) on the formation of high entropy LDHs and their adsorption behaviour for F− were investigated. Research showed that high content of TEA can maintain and provide more hydroxyl groups required for the formation of LDHs, while the introduction of high valence Zr4+ breaks the regular arrangement of LDHs themselves. Three types of high entropy LDHs have excellent adsorption performance for F− with the maximum adsorption capacities of 113.78 mg/g, 142.12 mg/g and 128.24 mg/g, respectively. They also have strong resistance to anionic interference. The adsorption process is the transition from physical adsorption to chemical adsorption in the F− adsorption process from HE-LDHs-1 to 3. The adsorption isotherm models of LDHs-1 exhibit high R2 values which shown that their F− adsorption behaviour is the result of the combined effect of physical and chemical adsorption. The adsorption behaviour of LDHs-2 and 3 is more in line with the quasi second-order kinetic model and Langmuir model, indicating that the F− adsorption process is a single-layer adsorption based on chemical reaction-controlled kinetics. The lower temperatures are more conducive to the process for all three adsorbents adsorption process generates heat. FLDHs can still re-adsorb the dye CR after four cycles of adsorbing fluoride ions. HE-LDHs exhibit high adsorption, selectivity, and good reuse performance for fluoride ions, making them promising for wastewater treatment applications.

Deep insight into the effect of smithsonite particle size on surface heterogeneity and adsorption behavior: A case of fatty acid system

The studies for microfine mineral flotation have focused on the two main directions of increasing the apparent mineral particle size and reducing the bubble size, while little research has been reported on the special surface properties and adsorption mechanisms of mineral particles of different sizes. In this study, sodium oleate was chosen as a typical surfactant. The mechanism of the effect of smithsonite particle size on the heterogeneity and adsorption behavior of the mineral surface was explored in depth. Through microflotation experiments, BET area tests, Washburn contact angle tests, particle agglomeration tests, adsorption tests and inorganic carbon analysis, it was pointed out that the smaller the size of the particles, the greater the surface wettability, and the smaller the density and thickness of adsorbed oleate on the surface. The difficulty of encapsulating the mineral surface with a hydrophobic layer of oleate hydrocarbon chains, as well as suboptimal particle aggregation sizes, are key reasons for the poor flotation behavior of fine smithsonite. Furthermore, the inhomogeneity of active sites and charge distribution of surface components of smithsonite with different sizes was revealed from a microscopic point of view by DRIFT spectroscopic analysis, XPS analysis and zeta potential measurements. As the particle size of smithsonite decreases, the positive charge density on the surface is higher and the hydration tendency is more intense, hindering the adsorption of oleate. This work is expected to guide the full particle size recovery of minerals in the flotation from a novel microscopic point of view.

Adsorptive behavior of Rhodamine B dye over hierarchical N-doped carbons from hexamine-based complexes: Equilibrium and kinetics

Pollution from water-soluble dyes is a common issue due to high toxicity and diffiulty in degradation, and its effectively removal is critical for human health and sustainability. In this work, N-doped hierarchical carbons were derived by facile pyrolysis of Co-including hexamine-based complex using glucose as a cross-linker, showing high removal ability using Rhodamine B (RhB) as a model dye. Porous architecture and N-coordination can be easily altered by pyrolysis temperature, where the GNC-900 sample obtained at 900 °C exhibits the best removal ability even outperforming several classical carbons under equal conditions, owing to synergistic effects from large surface areas, high ratio of pyrrolic-N, enhanced interaction between RhB molecules and pore walls, and possible Co-Nx active sites. Adsorptive behaviour is better fitted by pseudo-second-order kinetic model, and the maximum RhB capacity over GNC-900 determined by Langmuir model is highly up to 400.1 mg/g, following mechanisms of pore filling, π-π conjugation, electrostatic, surface complexation and H-bonding. Thermodynamics indicate that RhB removal is exothermic and spontaneous process. Moreover, GNC-900 can be readily regenerated using ethanol and reused at least six times without notable loss in capacity. This novel method facilitates synthesis of N-doped carbons from metal-based complexes, exhibiting high efficiency as adsorbents for water remediation.

Influence of Nanopesticide Surface Chemistry on Adsorption to Plant Cuticle and Wax Layer: The Role of Zeta Potential and Wetting

Nanopesticidal adsorption on plant surfaces is a critical determinant of their application efficacy, persistence, and ecological impact. In this study, we systematically investigate the impact of surface chemistry on the attachment of nanopesticides for seven different nanocarriers: ethyl lauroyl arginate (ELA, cationic), cocamidopropyl betaine (CAPB, zwitterionic), tween 80 (TW80, nonionic), β-cyclodextrin (βCD), sodium dodecyl sulfate (SDS, anionic), whey protein isolate (WPI), and poloxamer 407 (PXL, nonionic). Azadirachtin from neem seed extract was employed as a model pesticide active ingredient. The nanopesticides were characterized using dynamic light scattering, UV-visible spectroscopy, static contact angle (SCA, θ), and zeta (ζ) potential measurements. Pepper leaves (ζ = −11.6 mV) and candelilla wax (ζ = −2.6 mV) films were utilized to analyze the effect of nanocarrier chemical composition on nanopesticide adsorption. Fluorescence microscopy was utilized to quantify the adsorption of nanopesticides (with fluorophore tagging) on the substrates. It was found that the choice of nanocarrier significantly influenced the adsorption behavior. Nanopesticides with ELA corona, which was cationic with a zeta potential of ∼+19 mV and θ of ∼ 61°, exhibited the highest affinity towards the leaf cuticle and wax substrates, attributed to favorable electrostatic interactions forces. Conversely, nanopesticides with SDS (ζ = −48 mV; θ = 45°), WPI (ζ = −24 mV; θ = 54°), and PXL (ζ = −31 mV; θ = 64°) corona demonstrated the least adsorption. These findings indicate a weak correlation between the wetting behavior of nanopesticide suspensions and nanopesticide adsorption on plant and wax surfaces, as well as a strong correlation between nanopesticide zeta potential and nanopesticide adsorption. These findings heuristically recommend that aqueous cationic and zwitterionic nanocarriers for pesticides provide superior adsorption characteristics on pepper leaves and candelilla wax surfaces. Aqueous macromolecular carriers such as PXL and WPI have performed less effectively in adherence compared to shorter chain amphiphiles with similar zeta potential and wetting characteristics, indicating that the steric and osmotic chain effects of hydrophilic macromolecules hinder the adsorption relative to shorter chains.

A model characterising the fractal supercritical adsorption behaviour of methane in shale: Incorporating principles, methods, and applications

The pore structure of shale is patently heterogeneous, with a conventional adsorption model being difficult to characterise the complex adsorption behavior of methane in shale. Therefore, a model is being proposed to characterise the fractal supercritical adsorption behavior of methane in shale. The principles and derivation of the model have been described in detail. The results showed that the adsorption characteristic parameters relating to different scale pores were affected by temperature and fractal dimension to different degrees. In addition, the relationship between isosteric heat of adsorption (qst) and adsorption capacity of different samples revealed different trends. The absolute values of ΔS of FC-66 and FC-72 decreased linearly. This might have been because of the fact that the adsorption saturation’s inflection point, which caused a fall in the absolute value of the entropy change (ΔS), was not reached. Compared with traditional adsorption models, the proposed model could reflect menthane’s adsorption in shale more accurately. The research results provide theoretical support for the evaluation of deep shale gas reserves, including the optimisation of exploitation strategies.

Identification of the degree of aging and adsorption behaviors of the naturally aged microplastics

Microplastics (MPs) inevitably experienced various aging processes in nature may exhibit varied and complex interfacial interactions with adjacent species. Therefore, clarifying the possible interfacial interactions between naturally aged MPs and organic pollutants is of great significance to assess the actual behaviors of MPs in the environment. Here several plastic packaging materials after use were employed as the raw materials and representatives of naturally aged MPs, the alteration of surface characteristics, especially the degree of aging and the adsorption properties of MPs for anionic and cationic dyes were investigated. The types and the degree of aging of MPs were identified, and the variation of oxygen-containing functional groups (carbonyl, hydroxyl, and ester groups), the hydrophilicity and surface charge character were characterized. The fitting results of kinetics and isotherm models indicated that the adsorption was mainly multi-layer on heterogeneous surfaces, with hydrogen bonding, electrostatic attraction, polar interaction, and hydrophobic partitioning possibly involving. The hydrogen bond interaction was further confirmed by FTIR spectra. The increased temperature promoted the adsorption of cationic dyes on MPs, and the increased salinity of the solution enhanced the uptake of most of the tested dyes by MPs. This research deepened the understanding on the aging degree of MPs and their interfacial interactions with hydrophilic pollutants, and provided vital information for MPs as pollutant carriers.

Theoretically design of 2D penta-BN2/penta-Graphene wdW heterostructure for NO gas sensing implications: a first-principles study

As air pollution becomes more and more serious, the detection of harmful gas of NO has become an urgent need in daily life. In this paper, the electronic and gas-sensing properties of penta-BN2/penta-Graphene heterojunction (P-BN2/P-G) are studied by density functional theory and non-equilibrium Green's function method. The analysis results indicate that the P-BN2/P-G heterojunction has metallic properties. The electronic structures in combination with the adsorption behavior shows that the P-BN2/P-G heterojunction can chemically adsorb NO gas molecules, and there is obvious charge transfer, indicating that it has high gas sensitivity to NO gas. In addition, the sensing performance of the gas sensor constructed by NO adsorption on upper, middle and lower layers of the P-BN2/P-G heterojunction is deeply studied. Transport calculations show that when NO is adsorbed on the upper and middle layers of the P-BN2/P-G heterojunction-based gas sensor, the current of the device decreases significantly. When adsorbed on the lower layer, the current shows a trend of first decreasing and then increasing. Under a bias of 0.1 V, the gas sensitivity can reach up to 49% when NO is adsorbed in the middle layer, which is substantially higher than that of the P-BN2 monolayer device. It can be seen that the gas sensitivity is significantly improved after forming the heterojunction. In addition, the bias transport spectrum and scattering state can reveal the change in device current caused by the adsorption of NO gas molecules, thereby clarifying its microscopic mechanism. Finally, all the findings indicate that penta-based materials can be used as a very promising gas-sensitive material for detecting NO.

Introduction of mesopores effectively enhances the accessibility of volatile organic compounds within the micropores of covalent triazine frameworks

Porous organic polymers (POPs) with abundant pores have great potential for the treatment of volatile organic compounds (VOCs). However, narrow micropores increase gas diffusion resistance and limit the accessibility of VOCs within the micropores. Here, we have synthesized microporous covalent triazine frameworks (mpCTFs) with abundant mesopores using nano-silica. And the effects of the introduced mesopore structure on the sorption performances of CTF were further investigated by 1,2-dichloroethane adsorption. The results indicate that mpCTF12.5 has the most suitable mesopore volume, and its specific surface area and total pore volume are 2.40 and 2.17 times that of CTF, respectively. Meanwhile, the mpCTF12.5 exhibited excellent adsorption performance for methanol, ethanol, acetone, benzene, ethyl acetate, 1,2-dichloroethane and toluene due to the multiple C-H…O, C-H…Cl, O-H…N and C-H…π interactions between VOCs and mpCTFX framework, demonstrated via DFT calculations. Additionally, the two-component gas-competitive adsorption behavior and the impact of water vapor on the adsorption performance of mpCTFX were investigated, with the adsorption mechanism thoroughly analyzed using the GCMC model. The introduction of abundant mesopores undoubtedly shortened the diffusion paths within the micropores of CTFs, significantly enhancing their accessibility for VOC adsorption. This study presents a viable strategy to improve the performance of porous materials in VOC adsorption applications.

Solanum tuberosum leaf extract as an eco-friendly corrosion inhibitor for Q235-steel in HCl medium: experimental and theoretical evaluation

Solanum tuberosum leaf extract (STLs), used as a biodegradable corrosion inhibitor, was prepared to mitigate the corrosion rate of Q235 steel in HCl medium. The active inhibitory components existing in STLs were tracked by Fourier transform infrared spectroscopy. Electrochemical measurements, morphological characterization and contact angle tests were combined to evaluate the anti-corrosion performance of STLs at various concentrations and different temperatures, and the results show that the addition of STLs can evidently magnify the charge transfer resistance, expand the double layer capacitance at electric /solution interface, and simultaneously reduce the corrosion current density of Q235 steel in HCl medium with the maximum inhibition efficiency of 91.89%. The adsorption behavior of STLs on steel was investigated using X-ray photoelectron spectroscopy and adsorption models. It is revealed that the molecules of STLs spontaneously bind to the substrate through chemical and physical action, forming a protective layer to block the diffusion pathway of harsh ions. Furthermore, theoretical calculations confirm that Solanum tuberosum leaves components were adsorbed on steel substrates through donor-acceptor interactions.

Exploring the adsorption of Catechol and Resorcinol onto Croton caudatus activated carbon: An integrated experimental and theoretical approach

The present work aimed to examine the process for adsorption of Catechol (CT) and Resorcinol (RS) onto activated carbon that was obtained from Croton caudatus biomass (CAB). Using a batch method, the maximum removal efficiencies of 99.23 % for CT and 98.68 % for RS was achieved at adsorbent dosage-0.2 g L-1, reaction time-60 min; concentration-100 mgL-1 CT and 80 mgL-1 RS; and pH 6.0 CT and pH 4.0 RS, respectively. A maximum equilibrium adsorption of 56.05 mgg-1 and 61.85 mgg-1 was achieved at pH 6.0 and pH 4.0 for CT and RS. The adsorption behavior of both adsorbates on activated carbon were best described by the Langmuir model (correlation coefficients (R2) = 0.996 for CT and 0.995 for RS) and the pseudo-second order kinetic model. The values of ΔG, ΔS, and ΔH suggest that the adsorption process is spontaneous and endothermic. Additionally, the adsorption process is easily reversible, enabling the reuse of the adsorbate even after fifth cycle. Further, density functional theory (DFT) simulations demonstrated that the CT and RS adsorption onto the AC adsorbent is favorable. Among the oxygen functional groups analysed, the carboxyl group showed the greatest effect on the adsorption process, exhibiting the most negative adsorption energy at -44.869 (CT) and -45.082 kJmol-1 (RS), respectively. Therefore, the activated carbon derived from CAB has significant potential for effectively removing phenolic contaminants from wastewater.

Simulation of Adsorption and Separation Behavior of Elemental Gases on Lanthanide-Based Nd-MOF

Simulation of Adsorption and Separation Behavior of Elemental Gases on Lanthanide-Based Nd-MOF

Effects of pyrolysis temperatures on the structural properties of straw biochar and its adsorption of tris-(1-chloro-2-propyl) phosphate

To investigate the effect of pyrolysis temperature on the adsorption behavior of the emerging organic pollutant tris-(1-chloro-2-propyl) phosphate (TCIPP) on biochar, corn stover was used as raw materials to prepare biochars at different pyrolysis temperatures (250, 350, 500, 700 °C) through limited oxygen carbonization. Elemental analysis, Boehm titration, FTIR, XPS, and other analytical methods were used to reveal the effect of pyrolysis temperature on the physicochemical properties of biochar and its mechanism of TCIPP adsorption. The results showed that the pyrolysis temperature had a significant impact on the physicochemical properties of biochar. As the pyrolysis temperature increases, the specific surface area of biochar rises from 3.083 m2/g to 435.573 m2/g, the pH value increases from 6.60 to 10.66, the mass percentage of C increases from 63.10 to 80.58%, and the mass percentage of O decreases from 26.42 to 9.20%. Additionally, the hydrophobicity and aromaticity of biochar also increase with rising pyrolysis temperature, while its polarity decreases. Boehm titration, FTIR, and XPS analysis showed that the total amount of functional groups on the surface of biochar decreased relatively with increasing temperature. Functional groups such as -OH, C = C/C = O, and C-O-C participated in the adsorption of TCIPP on biochar, and ester groups were produced after adsorption. The adsorption process of TCIPP on biochar fits best with the pseudo-second-order equation, indicating that the adsorption process is mainly chemical adsorption, and the main rate-controlling stage is intraparticle diffusion. The isothermal adsorption results were more in line with the Temkin model, indicating that the adsorption process of TCIPP on biochar was mainly surface adsorption. As the pyrolysis temperature increases, the maximum adsorption capacity of biochar increases from 0.8837 mg/g to 2.2574 mg/g. The adsorption process of TCIPP on biochar mainly included pore filling, hydrogen bonding, P-π interaction, hydrophobic interaction, and electrostatic attraction. Among them, pore filling, P-π interaction, and hydrophobic interaction were significantly enhanced with increasing temperature, while hydrogen bonding was relatively weakened. This study will provide a theoretical basis and technical support for the removal of TCIPP from water using biochar adsorption.

Unraveling the adsorption dynamics of asphaltene molecules on silica surfaces

Understanding the adsorption behavior of heavy oil components on reservoir solids is crucial for improving oil recovery, yet the molecular mechanism remains unclear. This study used molecular dynamics simulations to explore the adsorption kinetics and thermodynamics of asphaltene molecules on silica surfaces. The adsorption process was divided into three stages: free, adsorption, and equilibrium. In the adsorption stage, asphaltenes must pass through two dense hydration layers and adhere to the silica surface in a flat configuration. Carboxyl groups increase asphaltene hydrophilicity, raising interaction energy with water molecules and hindering adsorption. In addition, two distinct hydration layers of water molecules on the silica surface. The first hydration layer, with a peak density of 2000 kg m−3, was located around 0.6 nm from the surface, driven by hydrogen bonding between Si-OH groups and water molecules. The second layer, found at 1.44–1.80 nm, had a lower density of 1200 kg m−3, formed through hydrogen bonding between water molecules. This study aims to enhance the understanding of the physicochemical mechanisms governing oil droplet adsorption on silica surfaces, potentially informing the design of improved oil recovery strategies.

Understanding the Enhanced Separation Mechanism of C2H4/C2H6 at Low Pressure by HKUST−1

The production of ethylene (C2H4) is typically accompanied by the formation of impurities like ethane (C2H6), making the separation of C2H4 and C2H6 crucial in industrial processes. Here, we investigated the S-shaped adsorption phenomenon of C2H6 on the metal–organic framework HKUST−1. The virial equation is used to fit the C2H6 and C2H4 adsorption isotherms under low coverage. The results showed that the repulsion energy between neighboring C2H6 molecules was significantly higher than that between neighboring C2H4 molecules, which was an important reason for the lower adsorption of C2H6 by HKUST−1 at low coverage. As more molecules are adsorbed, gas molecules aggregate within pores, leading to more hydrogen bonds formed between HKUST−1 and larger-sized C2H6 under high coverage conditions. This phenomenon plays a crucial role in the S-shaped adsorption behavior of HKUST−1 on C2H6. Additionally, this unique adsorption behavior allows for the efficient separation of C2H4/C2H6 mixtures at low pressures. The ideal adsorbed solution theory (IAST) selectivity of HKUST−1 for C2H4/C2H6 mixtures was 3.78 at 283 K and 1 bar, but increased significantly to 7.53 under low pressure. This unique mechanism provides a theoretical basis for the low-pressure separation of C2H4/C2H6 by HKUST−1 and establishes a solid foundation for future practical research applications.

Application of Date Palm Tree Branch-Based Activated Carbon for Aqueous Toxicity Reduction

The Kingdom of Saudi Arabia (KSA) has millions of date palm trees for commercial scale date-fruit production. The respective industry also generates agricultural waste including date palm tree branches. This rich bio-resource can be used for several beneficial applications. The present study therefore investigated the application of granular activated carbon (GAC) produced using date palm tree branches to successfully remove phenol, p-cresol, and copper from synthetic wastewater. The respective adsorption equilibrium results fitted well to the Langmuir-type adsorption isotherm. Furthermore, the pH-dependent adsorption results both for phenol and p-cresol appeared to follow an anionic-type adsorption behavior (i.e., decreasing adsorption with an increase in aqueous phase equilibrium pH). However, the pH-dependent adsorption finding for copper showed a cationic-type adsorption behavior. These adsorption trends were explained employing the pH-dependent speciation of the respective pollutants. In general, findings from the present work indicate that a high-specific-surface-area (SSABET) GAC material from the date palm tree branches can be successfully employed for aqueous phase pollution control.

Effect of Natural Inhibitors on the Corrosion Properties of Grade 2 Titanium Alloy

This study investigates the effects of natural inhibitors (pomegranate, algae, and tomato extracts) on the corrosion resistance of titanium (grade 2). To deepen understanding the inhibition mechanism, Molecular Dynamic (MD) and Monte Carlo (MC) simulations were employed to analyze adsorption behaviors and identify optimal adsorption sites on titanium oxide (TiO2) surfaces for compounds within the inhibitors. Results indicate non-flat adsorption orientations, with pomegranate peel extract components showing superior inhibition capabilities, attributed to the formation of strong O-H chemical bonds with the TiO2 surface. In the experimental part of the study Electrochemical Impedance Spectroscopy (EIS) and Potentiodynamic Polarization (PDP) were conducted. Two electrolytes were tested: a solution 3.5% NaCl and a solution 0.5 M NaOH. All the tests were performed with 5% of inhibitor and with the reference solution. Also, inhibition efficiency was calculated on the base of PDP tests. The study found that pomegranate extract can act as a good corrosion inhibitor for titanium alloy in aqueous solutions 0.5 M NaOH. This was demonstrated by the increase in the corrosion potential and impedance modulus and decrease in the corrosion current density after the addition of pomegranate extract to the solution. However, in a 3.5% NaCl solution, the efficacy of pomegranate extract was less pronounced, probably due to the high aggressivity of the electrolyte. Tomato and algae extract have instead shown very low inhibition effects in all the tested conditions.

Preparation of Composites Derived from Modified Loess/Chitosan and Its Adsorption Performance for Methyl Orange

A modified loess/chitosan composite (ML@CS) was prepared via solution. The microstructure and physicochemical properties of ML@CS were characterised via scanning electron microscope (SEM), Zeta potential, X-ray diffraction (XRD), Fourier transform infrared spectrum (FT-IR), and thermogravimetric analysis (TGA). An aqueous solution of methyl orange (MO) was used as simulated wastewater from which the influence of the initial concentration and pH of MO, the dosage amount and regeneration performance of ML@CS, adsorption temperature, and time on the adsorption effect of MO were systematically investigated. The adsorption kinetics, isothermal adsorption, and adsorption mechanism were also analysed. The results indicate that ML@CS had a good adsorption effect on MO. When the initial concentration of MO was 200 mg/L, pH was 5.0, and ML@CS dosage was 1.0 g/L, the adsorption equilibrium could be reached within 180 min at room temperature, and the equilibrium adsorption capacity and removal rate reached 199.52 mg/g and 99.75%, respectively. After five adsorption–desorption cycles, the MO removal rate remained above 82%. The adsorption behaviour of ML@CS for MO conforms to the pseudo–second–order kinetic model and the Langmuir isotherm adsorption model. The spontaneous exothermic process was mainly controlled by monolayer chemical adsorption and the physical adsorption only played an auxiliary role. ML@CS efficiently adsorbed MO in water and can be used as a high-efficiency, low-cost adsorbent for printing and dyeing wastewater treatment.

N-doping strategy for enhancing the adsorption performance of Ti2CT2 MXene for Sr ion

Radionuclides, such as strontium (Sr), are hazardous radioactive isotopes commonly found in nuclear waste, posing serious environmental and health risks due to their long half-lives and ability to bioaccumulate. Inspired by the electronic modification effect, this study theoretically predicts that doping can significantly enhance the adsorptive performance of MXenes for radionuclides. Specifically, we employed comprehensive first-principles simulations to investigate the impact of nitrogen (N) doping on the adsorption behavior of Ti2CT2 (T = O, F, OH) MXenes for Sr ions, focusing on surface N doping and C-site N doping as effective strategies to improve adsorption. The results confirmed that both types of N doping are beneficial for the adsorption performance of Ti2CT2, and the adsorption strengths of Ti2CT2 with surface N doping are significantly enhanced. This was analyzed and attributed to the ability of N doping to enhance the charge transfer between the Ti2CT2 surface and Sr ions, thus enhancing the adsorption properties. By elucidating the N doping mechanisms, this study is expected to provide theoretical guidance for the design of high-performance MXene materials in radionuclides remediation applications.

Hydrophilic Chain Length for Octylphenol Polyoxyethylene Ether Adsorption at the n-Hexadecane-Water Interface: Theoretical and Experimental Study.

With the advancement of technologies for developing tight and shale reservoirs, nonionic surfactants have garnered significant attention due to their remarkable properties. The structure of these surfactants plays a crucial role in determining the characteristics of the oil-water interface, particularly influencing emulsification behavior and crude oil recovery. This study investigates the effect of varying the number of hydrophilic polar groups (n = 10, 20, 30, 50) in octylphenol polyoxyethylene ether (OP-n) on its adsorption behavior at the n-hexadecane-water interface using molecular dynamics simulation. The impact of these variations on interfacial properties was further analyzed through measurements of interfacial tension and observations of emulsion droplet morphology. The study results indicate that variations in the number of hydrophilic polar groups significantly affect interfacial properties. Increasing the number of hydrophilic polar groups led to a notable increase in the thickness of the n-hexadecane or water phase, as well as the thickness of the water or oil layer and the surfactant layer. Moreover, when the number of hydrophilic polar groups reached 20, the OP-n molecules exhibited a more curled conformation at the interface, enhancing their ability to encapsulate water and resulting in a decrease in the diffusion coefficient of the molecules in each phase. Additionally, interfacial tension was found to be positively correlated with the number of hydrophilic polar groups and remained unchanged beyond a certain emulsion diameter. This study provides a theoretical basis and reference data for optimizing surfactant structures to improve crude oil recovery.

Preparation of Poly(allylamine Hydrochloride) Grafted Porous Boron Nitride Fibers for Efficient Cr(VI) Adsorption from Aqueous Solution.

Cr(VI) pollution poses great harm to the cyclic utilization of groundwater and surface water resources. Efficient adsorbent materials have great potential to change this situation and assist in the restoration of ecosystems. This work chooses porous boron nitride fibers (pBN) with stable physical and chemical properties as the matrix, 3-aminopropyltriethoxysilane (APTES) as the coupling agent, and uses a one-step crosslinking method to graft poly(allylamine hydrochloride) (PAH) onto pBN, forming pBN-AS@PAH with fascinating Cr(VI) adsorption capacity. PAH is uniformly covered and modified on the surface of pBN, and the composite with high specific surface area (383.33 m2/g), large pore volume (0.37 cm3/g), and abundant amino groups. Its equilibrium adsorption capacity for Cr(VI) can reach up to 123.32 mg/g, and the adsorption behavior follows the quasi second-order kinetic model and Langmuir model, indicating the chemical adsorption process of monolayer. The adsorption style belongs to a spontaneous exothermic process and has the optimal adsorption effect at a pH of ~2. Additionally, after cycling for 5 times, the decrease rate of adsorption capacity is less than 10 %, showing an excellent reusability.