Porous Space Research Articles

Blood Based Magnetohydrodynamic Casson Hybrid Nanofluid Flow on Convectively Heated Bi-Directional Porous Stretching Sheet with Variable Porosity and Slip Constraints

Abstract Fluid flow through porous spaces with variable porosity has wide-range applications, notably in biomedical and thermal engineering, where it plays a vital role in comprehending blood flow dynamics within cardiovascular systems, heat transfer and thermal management systems improve efficiency using porous materials with variable porosity. Keeping these important applications in view, in current study blood based hybrid nanofluid flow has considered on a convectively heated sheet. The sheet exhibits the properties of a porous medium with variable porosity and extends in both the x and y directions. Blood has used as base fluid in which the nanoparticles of Cu and CuO have been mixed. Thermal radiation, space-dependent, and thermal-dependent heat sources have been incorporated into the energy equation, while magnetic effects have been integrated into the momentum equations. Dimensionless variables have employed to transform the modeled equations into dimensionless form and facilitating their solution using bvp4c approach. It has concluded in this study that, both the primary and secondary velocities augmented with upsurge in variable porous factor and declined with escalation in stretching ratio, Casson, magnetic and slip factors along x- and y-axes. Thermal distribution has grown up with upsurge in Casson factor, magnetic factor, thermal Biot number and thermal/space dependent heat sources while has retarded with growth in variable porous and stretching ratio factors. The findings of this investigation have been compared with the existing literature, revealing a strong agreement among present and established results that ensured the validation of the model and method used in this work.

Mechanically Interlocked Macrocycles on Covalent Networks for Energy and Environmental Applications.

Macrocycles' unique properties of interacting with guest molecules have been an intriguing scientific endeavor for many decades. They are potentially practically useful for engineering applications, especially in energy and environmental applications. These applications are usually demanding, involving a high temperature, pH, voltage, etc., thus, finding suitable substrates that can endure working environments and sustain macrocycles' properties is highly desirable. In that sense, covalent networks are ideal as they are chemically/electrochemically/thermally stable and can be porous by design. Emerging porous materials, especially covalent organic frameworks (COFs), could be suitable as their porous spaces allow macrocycles to interact with guest species. In the past seven years, we have seen the rise of mechanically interlocked macrocycles on covalent networks (MIMc-CNs) that translate macrocycles' properties into macroscale materials. In this conceptual review, we first describe the idea of integrating MIMcs into COFs or conventional amorphous polymers. Next, we review the reported representative MIMc-CNs used in energy and environmental applications. We also provide a brief outlook for the future directions for the MIMc-CNs research.

Photothermal nano-confinement reactor with bimetallic sites for enhanced peroxymonosulfate activation in antibiotic degradation

In recent years, photothermal-assisted Fenton-like degradation of organic pollutants has become a prominent green method in environmental pollution control. Nevertheless, the design of suitable catalysts remains a significant challenge for this approach. Herein, zeolite-imidazolate framework-derived CoMn bimetallic nanoparticles embedded in hollow carbon nanofibers (CoMnHCF) have been developed as a photothermal nano-confinement reactor with multiple active sites to enhance reaction performance and promote peroxymonosulfate (PMS) activation. Under light irradiation, the local temperature within the porous spaces of CoMnHCF was significantly higher than the liquid temperature. The confined space concentrated heat, minimized thermal loss, and effectively utilizes this feature to activate PMS for antibiotic degradation. The results demonstrated that this system efficiently degraded various antibiotics, including tetracycline hydrochloride, levofloxacin, sulfamethoxazole, norfloxacin and chlorotetracycline. Photothermal contribution analysis revealed that thermal effects predominate in this system. Further DFT simulations explored the coordination environment of metal elements and the properties of related pollutants, predicting potential structures and reaction sites. A series of water quality experiments and cyclic tests demonstrated the system's significant application potential. This study offered new insights into advancing the integrated use of photothermal conversion and nano-confinement reactor activation of PMS in sewage purification.

Thermal transport analysis for ternary hybrid nanomaterial flow subject to radiation and convective condition

Ternary nanomaterials are now recognized as useful not only for thermal efficiency importance but also to enhance physical characteristics of liquids. Insertion of three nanoparticles in base liquid is characterized as ternary hybrid nanomaterial. Such materials have better magnet properties, electrical conducting and mechanical resistance. Here we discuss three-dimensional magnetized stretched flow of ternary nanofluid through porous space is addressed. Porous space is scrutinized by Darcy-Forchheimer relation. Convective condition is imposed. Nanoparticles here include copper, polyphenol coated and aluminum oxide and water as conventional liquid. Energy equation consists of radiation, magnetohydrodynamics, dissipation and heat generation. Resulting dimensionless system is computed by Newton built in-shooting technique. Outcomes of velocity, temperature, skin friction and Nusselt number for emerging parameters of interest are organized. Comparison of results for ternary nanofluid (CoFe2O3+Cu+Al2O3/H2O), hybrid (CoFe2O3+Cu/H2O) and nanofluid (CoFe2O3/H2O) is examined. It is found that temperature and velocity against Hartman number have reverse trends. Temperature and Nusselt number for radiation have increasing features. Similar characteristics for temperature through heat generation and Eckert number is noticed. Larger thermal Biot number corresponds to rise the Nusselt number and temperature. An increase in temperature through Forchheimer number is witnessed while reverse trend holds for velocity.

On the Significance of Hydrate Formation/Dissociation during CO2 Injection in Depleted Gas Reservoirs

Summary The study aims to quantitatively assess the risk of hydrate formation within the porous formation and its consequences on injectivity during storage of CO2 in depleted gas reservoirs considering low temperatures caused by the Joule-Thomson (JT) effect and hydrate kinetics. Hydrates formed during CO2 storage operation can occupy porous spaces in the reservoir rock, reducing the rock’s permeability and thus becoming a hindrance to the storage project. The aim was to understand which mechanisms can mitigate or prevent the formation of hydrates. The key mechanisms we studied included water dry-out, heat exchange with surrounding rock formation, and capillary pressure. A semicompositional thermal reservoir simulator is used to model the fluid and heat flow of CO2 through a reservoir initially composed of brine and methane. The simulator can model the formation and dissociation of both methane and CO2 hydrates using kinetic reactions. This approach has the advantage of computing the amount of hydrate deposited and estimating its effects on the porosity and permeability alteration. Sensitivity analyses are also carried out to investigate the impact of different parameters and mechanisms on the deposition of hydrates and the injectivity of CO2. Simulation results for a simplified model were verified with results from the literature. The key results of this work are as follows: (1) The JT effect strongly depends on the reservoir permeability and initial pressure and could lead to the formation of hydrates within the porous media even when the injected CO2 temperature was higher than the hydrate equilibrium temperature; (2) the heat gain from underburden and overburden rock formations could prevent hydrates formed at late time; (3) permeability reduction increased the formation of hydrates due to an increased JT cooling; and (4) water dry-out near the wellbore did not prevent hydrate formation. Finally, the role of capillary pressure was quite complex, as it reduced the formation of hydrates in certain cases and increased in other cases. Simulating this process with heat flow and hydrate reactions was also shown to present severe numerical issues. It was critical to select convergence criteria and linear system tolerances to avoid large material balance and numerical errors.

The neural networking strategy results in the tri‐hybrid nanofluid flowing over a slippery flat plate to act as an antimicrobial agent through solar radiation

AbstractHybrid nanofluids are employed to enhance the antibacterial effect produced by solar radiation. Antimicrobial properties are present in metal nanoparticles (such as silver, copper, or zinc) or metal oxides (such as titanium dioxide or zinc oxide) when exposed to solar radiation. Nanomaterials that have antimicrobial properties are selected from the available literature. A solar sheet with an inclined plane has been chosen and filled with tri‐hybrid nanofluids (THNFs). Hybrid nanofluids including (CuO), Copper oxide, TiO2 (Titanium oxide), and SiO2 (Silicon dioxide), are selected from metal and metal oxide classes including water as a base fluid. The antimicrobial action caused by solar radiation is enhanced by the slip boundaries and variable porous space. The influence of flow and thermal fields on isotherms, velocities, flow lines, and Nusselt numbers are considered. The transformed system of differential equations is solved by the Control Volume Finite Element Method (CVFEM) and RK‐4 technique. The nanoparticulate volume fraction of CuO, TiO2, and SiO2 is largely responsible for the enhancement in the heat transfer rate (HT), as observed. Improved thermal performance is achieved through the flow of THNFs, which in turn acts as an antimicrobial agent. Increasing values of parameters lead to an improvement in the heat transfer rate, which in turn decreases microbial activity.

Compressive properties and biocompatibility of additively manufactured lattice structures by using bioactive materials

Porous bioactive materials were widely used in orthopedic implant fields because of their excellent mechanical properties and porous spaces. However, most porous types are predominantly stacked in two-dimensional configurations, which significantly limits their mechanical property range and adversely affects the modulus matching between the porous implants and surrounding bone tissues. Hence, various lattice structures were prepared using 3D printing technology with bioactive materials, and characterized by mechanical and biological tests. Numerical simulations were conducted to analyze the effect of relative density and geometric parameters on the equivalent compressive properties of the lattice structures. The results showed that the lattice structure exhibited a broad elastic modulus range, which can be adjusted to align with the mechanical properties of human cortical and cancellous bones, thereby helping to mitigate stress shielding in orthopedic implants. The biocompatibility of the 3D-printed solid materials was assessed in vitro using a cell counting assay kit-8 (CCK-8). The results indicated that poly-ether-ether-ketone (PEEK), carbon fiber reinforced PEEK (CFR/PEEK), nylon, and titanium (Ti) alloy all exhibited good biocompatibility, with no significant differences observed among the four materials. This study further enhances the understanding of bioactive lattice structures in the biomedical field and offers new possibilities for orthopedic repair.

Damage localisation in fresh cement mortar observed via in situ (timelapse) X-ray μCT imaging

This paper presents the outcome of a study focused on the evolution of internal damage in fresh cement mortar over 25 h of hardening. In situ timelapse X-ray computed micro-tomography (μXCT) imaging method was used to detect internal damage and capture its evolution in cement mortar hardening. During μXCT scans, the temperature released during the cement hydration was measured, which provided insight into the internal damage evolution with a link to a hydration temperature rise. The measured temperature during cement mortar hardening was compared with an analytical model, which showed a relatively good agreement with the experimental data. Using 20 CT scans acquired throughout the observed cement mortar hardening, it was possible to obtain a quantified characterisation of the porous space. Additionally, the use of timelapse μXCT imaging over 25 h allowed for studying the crack growth inside the meso-structure including its volume and surface characterisation. The results provide valuable insights into cement mortar shrinkage and serve as a proof-of-concept methodology for future material characterisation.

Charge-Delocalized Triptycene-Based Ionic Porous Organic Polymers as Quasi-Solid-State Electrolytes for Lithium Metal Batteries.

Ideal solid electrolytes for lithium (Li) metal batteries should conduct Li+ rapidly with low activation energy, exhibit a high Li+ transference number, form a stable interface with the Li anode, and be electrochemically stable. However, the lack of solid electrolytes that meet all of these criteria has remained a considerable bottleneck in the advancement of lithium metal batteries. In this study, we present a design strategy combining all of those requirements in a balanced manner to realize quasi-solid-state electrolyte-enabled Li metal batteries (LMBs). We prepared Li+-coordinated triptycene-based ionic porous organic polymers (Li+@iPOPs). The Li+@iPOPs with imidazolates and phenoxides exhibited a high conductivity of 4.38 mS cm-1 at room temperature, a low activation energy of 0.627 eV, a high Li+ transference number of 0.95, a stable electrochemical window of up to 4.4 V, excellent compatibility with Li metal electrodes, and high stability during Li deposition/stripping cycles. The high performance is attributed to charge delocalization in the backbone, mimicking the concept of lithium bis(trifluoromethanesulfonyl)imide (LiTFSI), which facilitates the diffusion of coordinated Li+ through the porous space of the triptycene-based iPOPs. In addition, Li metal batteries assembled using Li+@Trp-Im-O-POPs as quasi-solid-state electrolytes and a LiFePO4 cathode showed an initial capacity of 114 mAh g-1 and 86.7% retention up to 200 cycles.

Removal of ammoniacal nitrogen from Malaysian palm oil mill effluent (POME) using optimized operating parameters of peat soil as natural adsorbent

Nowadays, the use of natural absorbents to remove pollutants from POME has gained remarkable attention. The main objective of this study is to investigate the suitability and performance of modified peat soil as an adsorbent for the removal of NH3-N from POME. The chemical activation method was performed using readily available NaOH for the first time to improve the adsorption performance of naturally available low-cost peat soil. The physical properties of raw and modified peat soil were determined using water-holding capacity, moisture content, bulk density, porosity, and BET surface area. The adsorbents were also characterized by SEM and FTIR to investigate surface morphology and chemical composition. To optimize the experimental parameters namely adsorbent dosage, agitation rate, and contact time for removal of NH3-N from POME, response surface methodology (RSM) was employed in this study with two different activation ratios. Substantial improvement of physical properties was attained after the modification of raw peat soil. The SEM images of modified peat soil showed a more porous space structure with larger voids while the FT-IR demonstrated the distinctive functional groups in the raw and modified peat soil. At optimized conditions of 5.71 g/L adsorbent dosage, 50 rpm agitation rate, and 38.96 min contact time predicted removal efficiency of NH3-N has been revealed 64.06 and 58.74 % at 1:20 and 1:30 activation ratios, respectively. The experimental investigation using optimized parameters showed 69.12 ± 2.5 and 61.57 ± 4.3 % removal of NH3-N. The experimental and predicted results showed good agreement. The rapid removal of NH3-N (69.1 % within 39 min) was achieved by chemically modified peat soil in this study compared to previously reported studies. Nevertheless, the raw and modified peat soil showed good stability up to three cycles of reusability.

Моделирование течения воздуха в упруго-деформируемой пористой среде, аппроксимирующей легкие человека: структура модели, ее основные уравнения и разрешающие соотношения

This paper is devoted to refining the mathematical model of the human respiratory system designed to predict the occurrence of respiratory pathologies caused by the negative effects of atmospheric air pollution. It is difficult to identify individual air channels in the human lungs, consisting of small respiratory tracts, called alveoli, through which oxygen from the air passes into blood. Therefore, the human lungs are modeled as a two-phase elastically deformable saturated porous medium, in which one phase is the deformable skeleton of the medium (lung tissue) described by the model of deformable solid body, and the other phase is gas filling the porous space. We construct the model of air flow in the human lungs, which consists of the sub-model of elastic deformation of the porous lung medium, experiencing large displacement gradients, and the sub-model of air filtration through the deformable porous medium. The model takes into account the relationships between sub-models of the respiratory system, i.e. we consider the coupled problems of deformation and filtration in differential form. Since at present the analytical solution of the stated essentially nonlinear problem is unfeasible, the problem is formulated in a generalized weak form to allow subsequent application of numerical methods using the Galerkin method. For the numerical solution of the nonlinear problem of deformation of the two-phase lung medium, it is suggested to use the finite element method, for the filtration problem - the finite volume method. The resolving relations needed to solve the formulated sub-problems are derived. To solve the nonlinear problem, we developed algorithms and a set of programs. The description of these computational tools, as well as analysis of the results obtained will be presented in our the next paper.

Fibrin-like calcium release 3D gelatin fiber hemostatic scaffold for interventional surgery

Hemostasis plays a critical role in wound treatment and surgical operations. Blood coagulation can be facilitated by both physical coagulation, involving fibrin and platelets, and chemical coagulation, promoted by calcium ion release. In this study, we fabricated a 3D gelatin fiber and calcium-releasing gelatin sponge (GFGS) to promote the hemostatic process at the wound site. Fibrin-like gelatin fibers electrospun on an ethanol bath were able to form 2–5 µm fibers that maintained a 3D structure and did not dissolve in water. These fibers, which were not densely packed, created a porous space that could entangle with red blood cells, thereby expanding the binding sites. The uncrosslinked gelatin sponge undergoes dissolution upon contact with blood, facilitating blood infiltration and the localized release of calcium ions to enhance the coagulation process. The GFGS demonstrated excellent biocompatibility and hemostatic effects, reducing blood loss by five times compared to regular gauze in a 3 mm diameter wound. By modifying the collector of the electrospinning device and the crosslinking methods, we were able to create a scaffold where gelatin fibers do not adhere to each other and maintain a 3D structure. Additionally, by crosslinking the gelatin to release calcium ions, we were able to enhance the hemostatic effect. This is expected to rapidly prevent and treat wounds occurring after interventional surgeries.

Thermal effects of organic porous media on absorption and desorption behaviors of carbon dioxide

As a result of global warming, people are increasingly concerned about greenhouse gas emissions, particularly carbon dioxide (CO2). Many countries have been promoting carbon capture, storage (CCS) projects in order to alleviate climate degradation and achieve net zero carbon emissions. To study the thermal effects of organic porous media on CO2 absorption and desorption, molecular dynamics coupled with Monte Carlo (MDMC) were used in this study. A part of the CO2 molecules will be trapped within kerogen matrix due to its complex porous structure. The affinity of kerogen to CO2 facilitates CO2′s adsorption within the kerogen porous media, resulting in a heterogeneous distribution of CO2. The kerogen forms high potential energy peaks and low potential energy wells in the matrix, which provide preferred adsorption sites for CO2 in the porous space. The low stress state of CO2 also indicates that it prefers adsorption in the matrix as CO2 performs a lower potential energy state in the kerogen matrix than in the bulk phase. This study examines different thermal effects of kerogen, and results indicate that increasing CO2 thermal motion facilitates its absorption, while a high temperature matrix promotes CO2 desorption. Adsorbed layer provides resistance for CO2′s diffusion behaviors. The free energy of CO2′s diffusion is analyzed in relation to its mechanism, revealing that irregular thermal motion causes uncertainty in the adsorption capacity.

Entropy generation in two-immiscible MHD flow of pulsating Casson fluid in a vertical porous space with Slip effects

Entropy generation in two-immiscible MHD flow of pulsating Casson fluid in a vertical porous space with Slip effects

Pachycereus pringlei seedling emergence and establishment under different lighting conditions

Cactus early life stages, especially in arid ecosystems, are typically the most vulnerable; seedlings face various abiotic and biotic filters to achieve survival and successful integration into their habitat. Thus, Pachycereus pringlei – endemic to Mexican Sonoran Desert – plays a crucial role in the arid areas of Baja California Sur, Mexico acting as a refuge and food source for wildlife. The present study evaluates P. pringlei emergence, survival, and seedling growth under different solar exposure (open and shaded areas) levels, both in greenhouse and natural conditions. The results indicated that natural conditions and moisture significantly influenced seedling emergence and survival. Lack of soil moisture led to compaction, which may have reduced porous spaces and restricted air and water circulation, thereby affecting root growth during the establishment phase. Conversely, the emerged seedling proportion under greenhouse shade was higher than in natural conditions. Additionally, these seedlings exhibited superior stem development, while those exposed to sunlight notably developed root systems. Low water potential was recorded, reaching down to -5.1 MPa for seedlings exposed to higher light levels. However, relative water content (RWC) values in tissues exceeded 70 %. No significant relationship was found between photosynthetic pigment concentration and different light conditions. Despite adapting cacti to xeric environments, the results suggest they may not be fully prepared to withstand prolonged drought episodes during the seedling stage. Nevertheless, some morphological traits, such as stem length, spines, and root area showed significant variations under different light conditions, facilitating photosynthesis light capture.

Масоперенос у пористих електродах свинцево-кислотного акумулятора при розряді

At present, the study of diffusion-controlled processes with volume and heterogeneous chemical reactions plays an important role in various systems, in particular engineering ones, which include electric current sources. Based on familiar equations, this work considers ion exchange processes in the porous spaces of the electrodes of a lead-acid battery during its discharge. Allowance is made for electrochemical processes between the solid electrodes and the electrolyte that fills the porous space. As distinct from the majority of works, allowance is also made for the two-dimensionality of the process, which is due to the geometry of the apparatus and its physical characteristics. An important feature of the work is that in the open zone between the electrodes, the mass transfer is assumed to be convective, whose intensity is much higher than that of the diffusive one in the pores of the electrodes. This allows one to ignore, at least as a first approximation, the resistance of the central zone of the electric cell in the process of ion transfer. This, as one might say, limiting scheme, greatly simplifies the problem of charge transfer through the central zone of the electrochemical cell. It is shown that the electrical conductivity of the solid part of the electrodes plays an important role in the distribution of potentials both in the electrodes themselves and in the porous space. Due to the high electrical conductivity, the negative electrode relative to the positive one operates practically in a one-dimensional mode. It should also be noted that the additional resistance of the separator has a noticeable effect on the operation of the positive electrode, which manifests itself at relatively high currents, when the lack of the charging component becomes noticeable. Another important aspect of the calculation is the determination of the distribution of poorly soluble and poorly conductive lead sulfate (PbSO4), which affects the mass transfer process to a large extent, up to the termination of the discharge. It is shown that at relatively high currents, the formation of the passivating product is concentrated on the outer sides of the electrodes.

The pasts, presents and futures of transnational and global Irish Studies: “Snapshots”

ABSTRACT As with any other discipline, we are periodically drawn towards reviewing the trajectory of Irish Studies, contemplating possible future directions: What is happening now? What should come next? Four scholars at varying stages of their academic careers and located in tertiary institutions in Ireland, USA, and Australia address these questions with specific reference to the transnational or global aspects of Irish Studies, a key focus of this special issue. Their brief “snapshots” take us on a journey starting with gendered migrant histories and the methodological challenges facing the often-disappointed researcher seeking the experiences of Irish-speaking diasporas, before engaging with new ways of confronting age-old questions about both Irish migrants’ implication in the dispossession of Indigenous populations and the historical racialisation of Irishness in Australia and Aotearoa/New Zealand. We are then introduced to research into revolutionary Ireland’s collective global consciousness and the development of a Global Irish Studies which seeks to create a sustainable dialectic between Irish and non-Irish-based scholars, finishing with the assertion that Ireland has always been a porous and transnational space, and that while it may have been hiding in plain sight as it were, the international and relational aspect of national literatures are profound and unavoidable.

Silver-Assisted Chemical Etching for the Fabrication of Porous Silicon N-Doped Nanohollow Carbon Spheres Composite Anodes to Enhance Electrochemical Performance.

Silicon (Si) shows great potential as an anode material for lithium-ion batteries. However, it experiences significant expansion in volume as it undergoes the charging and discharging cycles, presenting challenges for practical implementation. Nanostructured Si has emerged as a viable solution to address these challenges. However, it requires a complex preparation process and high costs. In order to explore the above problems, this study devised an innovative approach to create Si/C composite anodes: micron-porous silicon (p-Si) was synthesized at low cost at a lower silver ion concentration, and then porous silicon-coated carbon (p-Si@C) composites were prepared by compositing nanohollow carbon spheres with porous silicon, which had good electrochemical properties. The initial coulombic efficiency of the composite was 76.51%. After undergoing 250 cycles at a current density of 0.2 A·g-1, the composites exhibited a capacity of 1008.84 mAh·g-1. Even when subjected to a current density of 1 A·g-1, the composites sustained a discharge capacity of 485.93 mAh·g-1 even after completing 1000 cycles. The employment of micron-structured p-Si improves cycling stability, which is primarily due to the porous space it provides. This porous structure helps alleviate the mechanical stress caused by volume expansion and prevents Si particles from detaching from the electrodes. The increased surface area facilitates a longer pathway for lithium-ion transport, thereby encouraging a more even distribution of lithium ions and mitigating the localized expansion of Si particles during cycling. Additionally, when Si particles expand, the hollow carbon nanospheres are capable of absorbing the resulting stress, thus preventing the electrode from cracking. The as-prepared p-Si utilizing metal-assisted chemical etching holds promising prospects as an anode material for lithium-ion batteries.

Sedimentation of a Charged Soft Sphere within a Charged Spherical Cavity.

The sedimentation of a soft particle composed of an uncharged hard sphere core and a charged porous surface layer inside a concentric charged spherical cavity full of a symmetric electrolyte solution is analyzed in a quasi-steady state. By using a regular perturbation method with small fixed charge densities of the soft sphere and cavity wall, a set of linearized electrokinetic equations relevant to the fluid velocity field, electrical potential profile, and ionic electrochemical potential energy distributions are solved. A closed-form formula for the sedimentation velocity of the soft sphere is obtained as a function of the ratios of core-to-particle radii, particle-to-cavity radii, particle radius-to-Debye screening length, and particle radius-to-porous layer permeation length. The existence of the surface charge on the cavity wall increases the settling velocity of the charged soft sphere, principally because of the electroosmotic enhancement of fluid recirculation within the cavity induced by the sedimentation potential gradient. When the porous layer space charge and cavity wall surface charge have the same sign, the particle velocity is generally enhanced by the presence of the cavity. When these fixed charges have opposite signs, the particle velocity will be enhanced/reduced by the presence of the cavity if the wall surface charge density is sufficiently large/small relative to the porous layer space charge density in magnitude. The effect of the wall surface charge on the sedimentation of the soft sphere increases with decreases in the ratios of core-to-particle radii, particle-to-cavity radii, and particle radius-to-porous layer permeation length but is not a monotonic function of the ratio of particle radius-to-Debye length.

Renewing Interest in Zeolites as Adsorbents for Capture of Cationic Dyes from Aqueous and Ethanolic Solutions: A Simulation-Based Insight into the Efficiency of Dye Adsorption in View of Wastewater Treatment and Valorization of Post-Sorption Materials.

The impact of solvents on the efficiency of cationic dye adsorption from a solution onto protonated Faujasite-type zeolite (FAU-Y) was investigated in the prospect of supporting potential applications in wastewater treatment or in the preparation of building blocks for optical devices. The adsorption isotherms were experimentally determined for methylene blue (MB) and auramine O (AO) from single-component solutions in water and in ethanol. The limiting dye uptake (saturation capacity) was evaluated for each adsorption system, and it decreased in the order of MB-water > AO-water > AO-ethanol > MB-ethanol. The mutual distances and orientations of the adsorbed dye species, and their interactions with the oxygen sites of the FAU-Y framework, with the solvent molecules, and among themselves were inferred from Monte Carlo simulations and subsequently utilized to rationalize the observed differences in the saturation capacity. The dye-solvent competition and the propensity of the dyes to form compact pi-stacked dimers were shown to play an important role in establishing a non-uniform distribution of the adsorbed species throughout the porous space. The two effects appeared particularly strong in the case of the MB-water system. The necessity of including solvent effects in modeling studies is emphasized.