Water Adsorption Behavior Research Articles

Water adsorption on ferroelectric PbTiO3 (0 0 1) surface: A density functional theory study

In this work, combining the density functional theory (DFT) calculations and the ab initio molecular dynamics (AIMD) simulations, the water adsorption behavior, including the molecular and the dissociative adsorption on the negatively polarized (0 0 1) surface of ferroelectric PbTiO3 was comprehensively studied. Our theoretical results show that the dissociative adsorption of water is more energetically favorable than the molecular adsorption on the pristine PbTiO3 (0 0 1) surface. It has been also found that introducing surface oxygen vacancies (OV) can enhance the thermodynamic stability of dissociative adsorption of water molecule. The AIMD simulations demonstrate that water molecule can spontaneously dissociate into hydrogen atoms (H) and hydroxyl groups (OH) on the pristine PbTiO3 (0 0 1) surface at room temperature. Moreover, the surface OV can effectively facilitate the dissociative adsorption of water molecules, leading to a high surface coverage of OH group, thus giving rise to a high reactivity for water splitting on defective PbTiO3 (0 0 1) surface with OV. Our results not only comprehensively understand the reason for the photocatalytic water oxidation activity of single domain PbTiO3, but also shed light on the development of high performance ferroelectric photocatalysts for water splitting.

Synergistic ionic liquid encapsulated MIL-101 (Cr) metal-organic frameworks for an innovative adsorption desalination system

The transformations of brackish water into freshwater employing porous materials such as metal-organic frameworks (MOFs) show a great potential for a green environment. But the adsorption-based desalination slows down due to slow water adsorption/desorption rates and inadequate water storage capacity in conventional adsorbents. Therefore, the restructuring of porous MOFs increases water storage and transfer rates. This paper presents a comprehensive investigation on the fabrication of ionic liquid encapsulated MIL-101 (Cr) MOFs (metal-organic frameworks), and its interactions with water for desalination applications. Firstly, the pristine MIL-101 (Cr) is encapsulated with various types/amounts of ionic liquids. Next, these MOFs are characterized via SEM (Scanning electron microscope), FTIR (Fourier transform infrared), XRD (X-ray diffraction), TGA (Thermal gravimetric analysis), N2 adsorption techniques. The water adsorption on these MOFs is performed experimentally for a wide temperature (30–80 °C) and pressure (0 < P/Ps < 0.95) ranges. The effects of the size (or type) as well as the encapsulation ratio of ionic liquids on water adsorption behaviors are conducted. Based on the experimentally proven water adsorption (isotherms and kinetics) data, an AD (adsorption desalination) system is modelled and simulated. Finally, the AD performances in terms of the specific daily water production (SDWP) and performance ratio (PR) are parametrically studied with respect to various regeneration temperature (50–80 °C) and cycle times (100 s–1000 s). It is found that by ionic liquid encapsulation, the water uptakes/offtake rates are expedited up to 48% (for adsorption)/55% (for desorption), respectively. In addition, the water transfer (Δq) improves up to 45% more than the parent MIL-101(Cr) MOFs. Furthermore, the SDWP increases from 38 to 56 m3 of water per tonne of MOFs per day at the regeneration temperature of 70 °C. The simulation results also show that the ionic-liquid-encapsulated MIL-101 (Cr) MOFs generates water (>25 m3 water per tonne of IL-MOFs) at the regeneration temperature of 50 °C and is potential for the next generation desalination applications.

Degradation of handmade paper: Exploration of water adsorption behavior and estimation of lifespan based on time-temperature-humidity superposition

Traditional handmade papers, as the carriers of paper-based cultural relics, inevitably undergo various deteriorations during long-term preservation. Establishing a reasonable degradation kinetic model of handmade paper under the synergistic action of multiple factors is the crucial to evaluate paper aging and lifespan of paper. This study explores the moisture content and diffusion behavior of water molecules in traditional handmade paper to identify the interaction between fibers and water molecules at the accessible sites by two-dimensional infrared spectroscopy (2D-COS). Additionally, the optimized second-order kinetic models for the degradation of three types of Kaihua handmade papers was presented based on the time-temperature-humidity superposition method. A time-temperature-humidity translation factor is incorporated into the dynamic model to quantitatively analyze the synergistic effect of temperature and humidity on the degradation rate of handmade paper. The degradation rates of handmade paper with different raw materials and handcraft processes demonstrated significant effects of the cooking and bleaching processes on the aging degradation process and the durability of the paper. The improved second-order degradation kinetic model, considering the cooperation process with multi-factors and mechanisms, enables the extrapolation of paper aging properties at arbitrary temperature and humidity effectively, which provides a more reasonable estimation of handmade paper's lifespan.

Study on activation energy and water adsorption behavior of adzuki beans under different soaking and cooking processing

Legumes are consumed in various foods, and people frequently expect desirable characteristics from them, such as low cooking times, which minimizes the time and energy required for consuming legumes. Here, we aimed to investigate the activation energy and water adsorption behavior of different combinations of temperatures and times by soaking and cooking adzuki beans. Soaking at 30 °C produced a high-water adsorption balance rate of 98.99 %. Soaking reduced the gelatinization of adzuki bean starch. Furthermore, scanning electron microscopy revealed that, after crushing and filtering separated cotyledon cells, called “bean paste”, the process of soaking and cooking could significantly impact the process and quality of the bean paste. Alternatively, it could maintain a high yield by decreasing bean damage and tissue cracking during cooking. Hence, the results might be used to minimize the processing time, save energy, and improve the product quality of adzuki beans.

Efficient photoreduction of CO2 to tunable syngas by Zn-doped Co3O4: Tuning binding strength to versatile reaction intermediates simultaneously

Photochemical reduction of CO2 (CO2RR) to syngas is an attractive approach for carbon–neutral recycling. Manipulating binding strength to reactive species on catalyst surfaces is challenging but essential for achieving efficient syngas production with a desired CO/H2 ratio. Here, we demonstrate that the binding strength to key reaction intermediates (*CO2, *H and *CO) on the Co3O4 surface can be fine-tuned by incorporating varying amount of Zn atoms. Dedicated experiments and theoretical simulations unveil that Zn doping allows for simultaneous control of both CO2 adsorption/activation and the adsorption affinity of *CO on Zn-Co3O4 catalysts, resulting in a significant enhancement in CO2 to CO conversion. Moreover, Zn doping can alter the hydrophilicity of the catalyst surface, affecting the water adsorption behavior and adjusting the hydrogen evolution reaction (HER) activity. As a result, the CO/H2 ratio can be readily tuned via varying the Zn doping level. This study presents an effective and economical method approach to manipulate the electronic structure of catalyst surfaces for controlling the kinetics of CO2RR and HER reactions, providing valuable insight into the design of highly active transition metal oxides (TMOs) based photocatalysts for syngas production with a tailored CO/H2 ratio.

Cement based nanofiltration membrane of porous boron nitride and graphene oxide for effective oil/water separation

The development of effective filters for crude oil/water separation presents a critical environmental challenge in the face of oil spills. Porous membrane separation stands as a vital technique for removing organic solvents, oils, and dyes from water. In this study, we designed and fabricated a nanofiltration membrane composed of graphene oxide (GO) and boron nitride (BN) incorporated into a cement-based matrix to enhance the selectivity and efficiency of unidirectional flux transportation. The integration of GO, with its rich functional groups, and BN, known for its hydrophobic properties, within the cement matrix, resulted in an improved water permeation rate. Moreover, the inclusion of BN flakes in the cement matrix significantly enhances its mechanical strength, reaching up to 15.93 MPa (∼35 % greater than pristine cement), establishing it as a robust nanofiltration membrane for simultaneous flux enhancement and water purification. This innovative filter demonstrated remarkable separation efficiency, achieving up to 99 % oil removal while allowing the passage of water. To gain a deeper understanding of our experimental findings, we conducted ab initio investigations into the adsorption behavior of water and oil components, including ethanethiol, thiophene, and toluene molecules, on h-BN, GO, and their defective structures (Stone-Wales defect). Our results affirm that porous h-BN and GO nanosheets, characterized by their high specific surface areas, exhibit remarkable sorption capabilities. This nanoengineered membrane showcases substantial adsorption capacity alongside physisorption characteristics suitable for recycling, thereby holding significant potential for the development of functional porous structural materials in the realm of high-performance, cost-effective, and environmentally sustainable water treatment solutions.

Robust, high-performance Cu-impregnated ZSM-5 zeolites for hydrocarbon removal during the cold-start period: Quantitative elucidation of effects of H+ and Na+ ions on performance and stability

Cu-containing zeolites are suitable for active hydrocarbon (HC) traps. Crucially, physicochemical properties of the zeolite could be finely tuned by varying the ion contents, though such approach has not been used intensively for HC trapping. Therefore, in this study, we adjusted the ratio of Na+ to H+ ions in ZSM-5 zeolites from 1 to 0 and, subsequently, wet-impregnated these zeolites with Cu. A low Na/Al ratio (≤0.4) resulted in marked cold-start test (CST) performance for HC removal in the fresh state (HC removal efficiency of 60.2 %-69.5 %). However, a hydrothermally treated counterpart having an optimal Na+ content (Na/Al ratio of 0.4) could well preserve the original active Cu+ ions along with zeolite structure and, accordingly, show the best CST performance after hydrothermal treatment (HT) at 800 °C (HC removal efficiency of 24.4 % vs. 10.8 % for the conventional H+-form-based one). Furthermore, we investigated adsorption behavior of water and HCs at a deep level and, further, revealed a clear correlation between the HC adsorption ability and CST performance and the representative physicochemical properties (mainly related to Cu+ ions) at all Na+ contents. Additionally, tiny CuO particles on the outer surface of the Cu-impregnated ZSM-5 zeolites having Na/Al ratios of 0–0.4 showed good low-temperature HC oxidation ability (ca. 175–182 °C). Although this HC oxidation ability was reduced after HT, an optimal Na/Al of 0.4 led to preservation of the original ability (ca. 283 °C vs. 320 °C for pure large CuO particles). Finally, we demonstrated a synergistic relationship between Na+ and H+ ion contents (Na/Al ratio of 0.4) that favored the formation of the desired Cu species, thus achieving marked HC adsorption and oxidation after HT.

Sorption-enhanced intensified CO2 hydrogenation via reverse water–gas shift reaction: Kinetics and modelling

Intensification of CO2 hydrogenation via the reverse water–gas shift (RWGS) reaction for CO production can be achieved through in situ removal of water when hydrophilic adsorbents are incorporated alongside the catalyst in the reaction bed. In this work, seeking to move a step closer to the industrial implementation of this innovative CO2 valorization process, a comprehensive reactor model, validated by experimental data obtained in a fixed-bed reactor, was developed to simulate the behavior of this sorption-enhanced (SE) RWGS process. Simulation and experimental data matched with good accuracy, demonstrating the striking benefits brought by the adsorbent addition, such as an almost doubling of the CO production rate at 300 °C. The kinetics of RWGS reaction over a Cu-based catalyst and H2O adsorption on a 13X zeolite adsorbent were studied both experimentally and theoretically and the kinetic models were integrated into the reactor model to assess the performance of SE-RWGS process. Fitting of the RWGS reaction rates by a Langmuir-Hinschelwood-Hougen-Watson-type heterogeneous kinetic model suggested that the rate-determining step of the reaction is the surface interaction between an adsorbed CO2 molecule and a H* species on catalytic sites of different nature. Meanwhile, the dynamic behavior of water adsorption was effectively simulated by a semi-empirical double-stretched exponential model combined with the Sips isotherm model. The results of this work could be applied to the design and scale-up of the SE-RWGS process, which offers considerable improvements over the thermodynamically constrained conventional process. The intensified approach represents a promising avenue for the effective conversion of carbon dioxide into CO, as well as into other value-added chemicals as part of a multi-stage CO2 reduction process.

Water adsorption on surfaces of calcium aluminosilicate crystal phase of stone wool: a DFT study

Stone wool is widely used as an efficient thermal insulator within the construction industry; however, its performance can be significantly impacted by the presence of water vapor. By altering the material’s characteristics and effective thermo-physical properties, water vapor can reduce overall efficacy in various environmental conditions. Therefore, understanding water adsorption on stone wool surfaces is crucial for optimizing insulation properties. Through the investigation of interaction between water molecules and calcium aluminosilicate (CAS) phase surfaces within stone wool using density functional theory (DFT), we can gain insight into underlying mechanisms governing water adsorption in these materials. This research aims to elucidate the molecular-level interaction between water molecules and CAS surfaces, which is essential for understanding fundamental properties that govern their adsorption process. Both dissociative and molecular adsorptions were investigated in this study. For molecular adsorption, the adsorption energy ranged from -\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$-$$\\end{document} 84 to -\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$-$$\\end{document} 113 kJ mol-1\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$^{-1}$$\\end{document} depending on surface orientation. A wider range of adsorption energy (-\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$-$$\\end{document} 132 to -\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$-$$\\end{document} 236 kJ mol-1\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$^{-1}$$\\end{document}) was observed for dissociative adsorption. Molecular adsorption was energetically favored on (010) surfaces while dissociative adsorption was most favorable on (111) surfaces. This DFT study provides valuable insights into the water adsorption behavior on low index surfaces of CAS phase in stone wool, which can be useful for designing effective strategies to manage moisture-related issues in construction materials. Based on these findings, additional research on the dynamics and kinetics of water adsorption and desorption processes of this thermal isolation material is suggested.

Study on the Adsorption of Trace Water in N-Methyl-pyrrolidone Solvents by A-Type Molecular Sieves.

N-Methyl-pyrrolidone (NMP) is an important coating solvent for the production of lithium batteries, and its water content will greatly affect the coating quality and energy density of lithium batteries, which needs to be reduced to 200 ppm. The current vacuum distillation technology suffers from high operating costs and high energy consumption, whereas the pervaporation technology only achieves solvent dehydration up to 99.5%. Therefore, it is of great significance to carry out the study of trace water removal from NMP solvents. In this paper, the A-type molecular sieve adsorption method was used to remove trace water from the NMP solvent, and the effects of molecular sieve type, particle size, adsorption temperature, feeding amount, and contact time on the dehydration performance of NMP system were first investigated. Adsorbed at 25 °C for 240 min at a feeding amount of 120 g/L, 3A molecular sieves were able to reduce the water content of the NMP solvent from 5000 to 140 ppm. Second, Langmuir and Freundlich equations were used to fit the static isothermal adsorption data, and the results showed a better correlation of the Langmuir equation. Then, the adsorption kinetics and diffusion mechanism were analyzed by the kinetic model and the Crank single-pore diffusion model. The R2 of the pseudo-first-order kinetic model was 0.9993, which was more suitable for describing the process of adsorption of water from the NMP solvent by 3A molecular sieves, and the effective diffusion coefficient De = 2.986 × 10-8 cm2/s was calculated for the Crank single-pore adsorption model, which proved water molecules on the 3A molecular sieve. The diffusion of water molecules on the inner surface of the pores is the controlling step of the adsorption process. Finally, the fixed-bed dynamic penetration curves were investigated to obtain the experimental data of fixed-bed adsorption, and the experimental data were fitted using the Thomas and Yoon-Nelson models, which showed that both models could describe the adsorption behavior of trace water in NMP solvents on 3A molecular sieves. This study provides a new idea for the removal of trace water in NMP systems, and a series of model fitting parameters provide basic data for industrial scale-up.

Quantum-Confined-Superfluidics-Enabled Multiresponsive MXene-Based Actuators.

MXene, renowned for its natural "quantum-confined-superfluidic" (QSF) channels, demonstrates superior electrical/thermal conductivity, favorable hydrophilicity, and remarkable mechanical strength, rendering it an ideal candidate for multiresponsive actuators, which are promising for soft electronics and robots. Currently, most MXene-based actuators are mainly prepared by combining an active layer and an inner layer, with only a few utilizing regulated QSF channels. However, tailoring QSF channels for multiresponsive actuators is extremely challenging. Herein, we introduce a multiresponsive graphene oxide (GO)&Fe3O4/MXene actuator that can respond to humidity, light, heat, electricity, and magnetic fields by constructing asymmetric QSF channels. The asymmetric water adsorption, transportation, and desorption behaviors, controlled by the different QSF channels between the GO&Fe3O4 layer and the MXene layer, enable the multiresponsiveness of the actuator. As proof-of-concept demonstrations, several smart devices, such as a bionic crab-like crawler, a transporting flower robot, and a smart gripper, are prepared, holding great potential for advancing future soft robotics.

Water Adsorption Isotherm and Surface Conductivity of Boroaluminosilicate Glasses.

The surface resistivity of boroaluminosilicate display glasses, which may affect the downstream display panel manufacturing, varies with the relative humidity (RH) of the environment, but the origin of this RH dependence has not been well understood. We have measured the water adsorption behavior on Corning Eagle XG (Glass-E) and Lotus NXT (Glass-L) glass panels using Brewster angle transmission infrared spectroscopy. The IR spectra of adsorbed water were analyzed to obtain the effective thickness of adsorbed water, the distribution of hydrogen-bonding interactions among the adsorbed water molecules, and the isosteric heat of water adsorption. These characteristics were compared with the electrical conductivity (inverse of resistivity) of these two glasses [Appl. Surf. Sci. 2015, 356, 1189]. This comparison revealed the correlation between the conductivity and the water layer structure, which could explain the surface resistivity difference between Glass-E and Glass-L as a function of RH. This study also disputed the previous hypothesis that the water adsorption isotherm would be governed by the areal density of the surface hydroxyl group; instead, it suggested that the network modifier ions may also play a critical role, especially in the intermediate RH regime.

Impact of SiO2 doping on the structure and oil-water separation properties of a PVDF membrane: insights from molecular dynamics simulation.

Hybrid inorganic particles combined with polymers are widely used to modify the properties of polymer membranes. However, the mechanism by which particles affect membranes remains unclear. This study investigates SiO2-hybridized PVDF membranes through molecular dynamic simulation, focusing on the interaction between SiO2 clusters and PVDF chains. It examines the impact of varying SiO2 concentrations (3.5 wt%, 6.8 wt%, 9.9 wt%, 12.8 wt%, and 15.5 wt%) on membrane stability and structure. The results indicate that adding SiO2 can inhibit PVDF chain mobility in the membrane with minimal effect on fractional free volume (FFV), except for altering interactions between PVDF-PVDF, PVDF-SiO2, and SiO2-SiO2, thereby affecting the structure of hybrid membranes. The adsorption and diffusion behavior of water and oil molecules on these membranes were also studied. It was observed that the adsorption energy and diffusion coefficient initially increase and then decrease with increasing SiO2 concentration, reaching an optimum between 6.8 wt% and 12.8 wt%. This phenomenon is attributed to the ability of optimal SiO2 concentrations to create hydrophilic channels in PVDF membranes, enhancing water affinity and reducing oil affinity. Consequently, water permeation through the hybrid membrane is promoted, improving the efficiency of oil/water separation compared to pure PVDF membranes. This research contributes to understanding the function of adding inorganic particles to polymer membranes and provides insights for designing advanced functional hybrid membranes.

Adsorption behavior of H2O on the strontium bromide surface: first-principles and molecular dynamics calculations.

Thermochemical adsorption heat storage based on gas-solid interaction is an energy storage technology for the effective recovery of industrial waste heat and renewable energy sources such as solar energy. Currently, hygroscopic salts and water are commonly used as the working pairs in thermochemical thermal storage systems. Strontium bromide (SrBr2) is a highly potential material for low-grade thermal energy storage and building applications due to its high sorption capacity and reaction enthalpy. In order to better understand the microscopic mechanism of adsorption, the water adsorption behavior of strontium bromide surfaces on the atomic scale is investigated in this study by using density functional theory (DFT). The effects of doping Ca or Mg into strontium bromide on water adsorption are analyzed by the comparison of the energy barrier, density of states (DOS) and crystal orbital Hamilton population (COHP) obtained before and after metal atom doping. The energy barrier of the SrBr2/H2O reaction system is 5.916 kcal mol-1, and the energy barrier of Ca-doped SrBr2 reduces to 3.432 kcal mol-1, whereas the energy barrier of Mg-doped SrBr2 increases to 13.394 kcal mol-1. The thermodynamic properties of strontium bromide are significantly improved by doping with calcium atoms. The absolute value of the COHP for Ca-doped SrBr2 decreases, which indicates that Ca-doped SrBr2 can adsorb the H2O molecules more easily at the same temperature. The doping of Ca atoms has a positive effect on the adsorption heat storage process. This study provides insight into the adsorption mechanism of water molecules on strontium bromide and could facilitate the design of efficient composite adsorbents.

Adsorption behavior of shale oil and water in the kerogen-kaolinite pore by molecular simulations

It is very meaningful to study the adsorption behavior of oil and water in shale nanopores in the context of enhanced oil recovery. Whereas, the investigation of shale and water adsorption in organic–inorganic pores is scarce. In this work, molecular dynamics (MD) simulations were used to study the adsorption behavior of multi-component shale oil and water in the novel kerogen-kaolinite pores. The adsorption characteristics of shale oil were studied through fluid density distribution, and the interaction energies between the fluid and the walls were calculated to describe the adsorption strength. The results show that different roughness, wettability, and polarity of the organic and inorganic walls caused the adsorption characteristics and strengths of shale oil and water to be asymmetrical. In the kerogen-gibbsite pore, water can form a film and adsorb near the hydrophilic gibbsite surface, while the shale oil exhibits heterogeneous adsorption on the other side of the pore. The presence of water will shield the influence of hydrophilic surfaces on the adsorption behavior of shale oil. Moreover, the active components of shale oil will form hydrogen bonds with water and regularly arrange near the water film, which makes it easy to capture the asphaltene clusters and block the pores. In the kerogen-siloxane pore, the adsorption peak of shale oil near the hydrophobic siloxane wall is much higher than that near the kerogen wall, while the adsorption strength is lower than that of the kerogen wall. Furthermore, we investigated the effects of water content, saline, and deprotonation (protonation) of active components on fluid adsorption behavior. Our study provides an in-depth understanding of shale oil and water adsorption in complex nanopores, especially the influence of wall wettability on the adsorption behavior.

Effect of Water on Effective Pore Structures for Medium-Rank Coal: Based on the Prefreezing Nitrogen Adsorption-Desorption Experiment.

Water is ubiquitous in coal reservoirs, and its distribution can have a remarkable influence on the effective pore space of methane. This study conducted the combination experiments of moisture equilibrium and prefreezing nitrogen adsorption-desorption to explore the adsorption behavior of water in coal pores and thus to reveal the distribution characteristics of water in pores with different scales as well as the influence of water on pore structures. The results showed that the adsorption mechanism of water vapor undergoes a transition from monolayer to multilayer to condensation with the increase in relative humidity (RH). The occurrence characteristics of adsorbed water in coal pores are controlled by the RH and pore size. When the RH is increased from 0 to 98%, the nitrogen adsorption capacity, specific surface area, and effective pore volume of the samples were all decreased significantly due to the different adsorption modes of water, which is more significant in pores with d < 10 nm. Additionally, the relative pressure corresponding to the branching position of the nitrogen adsorption-desorption curve will be changed with the increase in moisture content. Based on this, it is calculated that the adsorbed water will change the smoothness of the pore wall and the complexity of the pore structure.

Imbibition behavior of water on coal surface and the impact of surfactant

Coal seam water injection is vital in mitigating dust pollution in coal mining operations. To investigate water imbibition and adsorption behavior on the coal surface following injection into coal seams, as well as the impact of surfactants, coal particles with sizes of 6–8 mm, 3–5 mm, and 0.4–0.85 mm were selected from the Dongtan Coal Mine in Shandong Province, China. Coal particle imbibition experiments were designed for coal particles at varying surfactant concentrations and temperatures, and molecular simulation was employed to examine the micro adsorption behavior of water within coal rock pores. The findings indicate that smaller coal particles exhibit significantly higher water absorption capacity compared to larger particles when ample water supply is present. This suggests that coal pore water absorption is inherently limited. Moreover, elevated formation temperatures hinder the wetting process of water injection. Importantly, introducing surfactants leads to the blockage of coal fractures, constriction of fracture channels, and restriction of the effective wetting range of coal seam water. Furthermore, the influence of sodium dodecyl sulfate is greater than that of cetyltrimethylammonium bromide. In low-temperature environments, surfactants exert a more prominent inhibitory effect on water injection wetting. These research findings provide valuable theoretical guidance for coal seam dust prevention efforts and water injection technology.

Hydrothermal aging of short glass fiber reinforced polyphenylene sulfide composites and property prediction

In this paper, hydrothermal aging behavior of short-cut glass fiber reinforced polyphenylene sulfide composites (PPS/GF) were studied. The water adsorption behavior can be well described by Fickian law and have strong correlation with mechanical properties. The microbond test joint with morphology observation by scanning electron microscope (SEM) and separate evaluation about matrix, fiber and interface unveil that the mechanism of hydrothermal aging of PPS/GF composites and deterioration of interface play the dominant role in degradation of macroscopic mechanical properties. Finally, the life and mechanical properties prediction model of the hydrothermal aged PPS/GF composites were established based on the collected aging data and Arrhenius formula.

Positional Isomers of Covalent Organic Frameworks for Indoor Humidity Regulation.

Humidity is one of the most important indicators affecting human health. Here, a pair of covalent organic frameworks (COFs) of positional isomers (p-COF and o-COF) for indoor humidity regulation is reported. Although p-COF and o-COF have the same sql topology and pore size, they exhibit different water adsorption behaviors due to the subtle differences in water adsorption sites. Particularly, o-COF exhibits a steep adsorption isotherm in the range of 45-65% RH with a hysteresis loop, which is perfectly suitable for indoor humidity regulation. In the laboratory experiment, when the humidity of the external environment is 20-75% RH, o-COF can control the humidity of the room in the range of 45-60% RH. o-COF has shown great potential as a dual humidification/dehumidification adsorbent for indoor humidity regulation.

Effect of K/Na ratio on adsorption of sweetened gas in dehydration packed bed adsorber: A Monte Carlo simulation study of single and multicomponent gas mixture

The input feed of natural gas dehydration units often contains significant quantities of mercaptan. To effectively separate water from the sweet gas stream, it is crucial to select an appropriate molecular sieve. Mercaptan adsorption can cause issues in later stages of the process. In this research, the Grand Canonical Monte Carlo (GCMC) method was employed to investigate the adsorption behavior of methane, ethane, water, methyl mercaptan, and carbonyl sulfide as both single and multicomponent gas mixtures on LTA zeolite with varying K/Na ratios. The obtained data were modeled using the Langmuir and Sips models, with the Sips model exhibiting better agreement with the simulation results. Gas adsorption simulations were conducted across temperatures of 323 K, 313 K, 303 K, and 333 K, a pressure range of 1–70 bar. The findings indicate that increasing temperature diminishes adsorption on LTA zeolite, while increasing pressure has an incremental effect on adsorption. Adsorption studies were performed for both wet and dry gas mixtures. A rise in the number of potassium ions within the zeolite structure resulted in decreased component adsorption, potentially due to the reduction in zeolite cavity size. The results emphasize that the sodium-to-potassium ratio plays a crucial role in mercaptan adsorption or depletion within the packed bed tower. For a gas mixture, it is not recommended to utilize LTA zeolite with a potassium content lower than 55% for gas adsorption due to its propensity to adsorb mercaptan.