Physicochemical Interactions Research Articles

Al(III)-based MOF for tetracycline removal from water: Adsorption performance and mechanism

The high concentration of pharmaceuticals in water systems can harm the ecosystem and human health. Tetracycline (TC) is a human and veterinary antibiotic widely used for bacterial infections. The excessive use of TC has resulted in a risk to health and the environment since TC has been found in various water ecosystems. Then, this study focuses on effectively removing tetracycline from water solutions using an Al(III)-based MOF CYCU-3. The material showed high adsorption in the pH range of 4–9 with an equilibrium time of 120 min and outstanding cyclability. The maximum adsorption capacity was 428.1 mg g−1. The experimental data were fitted into Pseudo-Second Order (PSO) and Temkin models, suggesting physicochemical interactions. The thermodynamic study proved the exothermic nature of the process. The adsorption mechanism was proposed based on the experimental analysis, Fourier-transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), and theoretical calculations. It was proposed that cation-π, π-π interactions, and hydrogen bonding played the main role in adsorption. CYCU-3 displays higher adsorption capacity compared with some representative porous materials. Therefore, CYCU-3 can be considered a suitable adsorbent for the treatment of water contaminated with pharmaceuticals.

The oral microbiota and periodontal health in orthodontic patients.

The oral microbiota develops within the first 2 years of childhood and becomes distinct from the parents by 4 years-of-age. The oral microbiota plays an important role in the overall health/symbiosis of the individual. Deviations from the state of symbiosis leads to dysbiosis and an increased risk of pathogenicity. Deviations can occur not only from daily life activities but also from orthodontic interventions. Orthodontic appliances are formed from a variety of biomaterials. Once inserted, they serve as a breeding ground for microbial attachment, not only from new surface areas and crevices but also from material physicochemical interactions different than in the symbiotic state. Individuals undergoing orthodontic treatment show, compared with untreated people, qualitative and quantitative differences in activity within the oral microbiota, induced by increased retention of supra- and subgingival microbial plaque throughout the treatment period. These changes are at the root of the main undesirable effects, such as gingivitis, white spot lesions (WSL), and more severe caries lesions. Notably, the oral microbiota profile in the first weeks of orthodontic intervention might be a valuable indicator to predict and identify higher-risk individuals with respect to periodontal health and caries risk within an otherwise healthy population. Antimicrobial coatings have been used to dissuade microbes from adhering to the biomaterial; however, they disrupt the host microbiota, and several bacterial strains have become resistant. Smart biomaterials that can reduce the antimicrobial load preventing microbial adhesion to orthodontic appliances have shown promising results, but their complexity has kept many solutions from reaching the clinic. 3D printing technology provides opportunities for complex chemical syntheses to be performed uniformly, reducing the cost of producing smart biomaterials giving hope that they may reach the clinic in the near future. The purpose of this review is to emphasize the importance of the oral microbiota during orthodontic therapy and to use innovative technologies to better maintain its healthy balance during surgical procedures.

Pullulanase-assisted bamboo leaf flavonoids optimize the instant properties, in vitro digestibility, and underlying mechanism in yam flour

In this study, pullulanase-assisted bamboo leaf flavonoids (BLF) were employed to ameliorate limitations of fluidity and digestibility of cooked yam flour via physicochemical properties, digestion, structure and interaction analysis. The results showed that 1) Pullulanase-assisted BLF significantly increased the water solubility (9.02% → 69.38%) and inhibited the swelling (5.54 g/g → 2.29 g/g) during heating and cooling of yam flour, causing it to have liquid-like rheological properties (the tanδ tended to 1). 2) Pullulanase and BLF synergistically affected the anti-digestion of yam flour, reducing the estimated glycemic index to a lower level (58.27 → 48.26, dose-dependent of BLF). 3) Pullulanase-assisted BLF mainly interacted hydrophobic with various components, especially starch, increasing the short/long-range ordered structure of starch, changing the secondary structure of proteins, and forming a tight three-dimensional network structure. This study provided a theoretical foundation for the development of functional foods using yam flour and its potential application in liquid foods.

Parenteral nutrition compatibility and stability: Practical considerations.

Parenteral nutrition (PN) is a complex preparation that contains multiple component products with the associated risk for incompatibilities and diminished stabilities when combined together as an admixture. Significant patient harm can result from prescribing, preparing, and administering PN without confirming compatibility and stability. Incompatibility or instability is rarely obvious to the unaided eye, so safe PN admixture relies on incorporating physicochemical properties of the included components into compatibility and stability decisions. Practices include applying active ingredient concentration limits to reduce risk for incompatibilities and instabilities. The purpose of the current article is to distill the wide-ranging information on PN compatibility and stability into a feasible blueprint that individual healthcare organizations can then use to design and implement practical initiatives. Compatibility and stability considerations can be incorporated into the routine tasks of PN prescribing, order reviewing, preparing, and administering. The focus of this review is on identifying potential physicochemical interactions that can be addressed at each step in the PN use process. Organizations should incorporate compatibility and stability considerations into the routine procedures and practices of all clinicians involved with PN therapy. Those clinicians in healthcare organizations and caregivers in the home should then be in a position to safely provide the appropriate PN admixtures in terms of compatibility and stability.

Triple Effects of the Physicochemical Interaction between Water and Copper and Their Influence on Microcutting.

Water has been recognized in promoting material removal, traditionally ascribed to friction reduction and thermal dissipation. However, the physicochemical interactions between water and the workpiece have often been overlooked. This work sheds light on how the physicochemical interactions that occur between water (H2O) and copper (Cu) workpiece influence material deformations during the cutting process. ReaxFF molecular dynamics simulations were employed as the primary method to study the atomistic physical and chemical interactions between the applied medium and the workpiece. Upon contact with the Cu surface, H2O dissociated into OH- ions, H+ ions, and traces of O2- ions. The OH- and O2- ions chemically reacted with Cu to form bonds that weakened the Cu-Cu bonds by elongation, while the H+ ions gained electrons and diffused into the Cu lattice as H- ions. The weakening of surface Cu bonds promoted plastic deformation and reduced the difficulty of material removal. Meanwhile, further addition of H2O molecules saw a plateau in hydrolysis and more dominance of H2O physical adsorption on Cu, which weakens the elongation of Cu-Cu bonds. While the ideal case for atomic-scale material removal was found with an optimal number of 240 H2O molecules, the presented Cu material state with more H2O molecules could account for the observations in microcutting. The constricted nature of physical adsorption and hydrogen ion diffusion in the surface layer prevented the propagation of dislocations through the surface, which subsequently caused pinning points to be closer together during chip formation as observed by smaller chip fold widths on the microscale. Theoretical and experimental analysis identified the importance of accounting for physicochemical interactions between surface media and the workpiece when considering material deformations at micronanoscale.

Effects of flow-induced electromagnetic field and surface roughness on antifouling activity of phenolic compounds

Microbial fouling involves the physicochemical interactions between microorganisms and solid surfaces. An electromagnetic field (EMF) may change the diffusion rates of microbial cells and the electrical double layer around the cells and contacting surfaces. In the current study, polycardanol exhibiting antibiofouling activity was modified with ferromagnetic iron oxide (IO) to investigate the EMF effects on bacterial adhesion. When there was a flow of electrolyte that contained bacterial cells, flow-induced EMF was generated according to Faraday’s principle. It was observed that the IO-ionic solution (IS)-modified surfaces, with an induced current of 44, 53, 66 nA, showed decreases in the adhesion of bacteria cells more than the unmodified (polycardanol) and IO-nanoparticles-modified ones. In addition to the EMF effects, the nano-scale uniform roughness of the modified surfaces appeared to play an important role in the reduction of cell adhesion. The results demonstrated that the IOIS-modified surface (3.2 × 10−6 mM IO) had the highest antibiofouling activity.

Utilization of direct coal liquefaction residue (DCLR) in recycled emulsified asphalt mixtures: A solution as geopolymer binder and filler materials

The study evaluates the feasibility of using coal liquefaction residue (DCLR) as a substitute for mineral powder and DCLR-based polymers as a substitute for cement in emulsified asphalt mixtures containing 100 % recycled asphalt pavement (RAP). This research examines the impact of various curing regimes on the functional attributes of the modified emulsified asphalt mixtures by evaluating road performance, compressive strength, and elastic modulus. The findings indicate that DCLR can effectively substitute mineral powder, maintaining the mixture’s stability and durability. The "three-stage double compaction" curing technique significantly enhances mechanical properties. Furthermore, the incorporation of DCLR-based geopolymers augments the dynamic stability of the mixture, albeit slightly affecting bending strain and residual stability. The integration of DCLR-based geopolymers substantially boosts the shear resistance of cold-recycled mixtures. During the enhancement of mixture performance, DCLR primarily serves a physical filling role, whereas DCLR-based geopolymers contribute to performance improvement through physicochemical interactions. This study validates the practicality of employing DCLR in emulsified asphalt mixtures for high-temperature applications, suggesting a sustainable pathway for asphalt mixture design.

Modeling phase equilibria for a water-CO2-hydrocarbon mixture using CPA equation of state in CO2 injection EOR-storage processes: a Colombian case study

Currently, it is necessary to reduce CO2 emissions into the atmosphere. The oil industry in Colombia can contribute through CO2 injection processes in depleted fields. To achieve this, it is essential to have knowledge of the physicochemical interactions of CO2 with reservoir fluids. To integrate CO2, water and hydrocarbon phases, advanced models are required that capture the phenomenology of thermodynamic equilibrium. The CPA (Cubic-Plus-Association) equation of state is an equation that adds an associative term to model the interaction of water with the hydrocarbon and CO2 phase. In this work, the CO2 injection process is thermodynamically modeled in a depleted Colombian reservoir case study. There is a compositional fluid with a gradient of PVT properties in a vertical relief of 10,000 ft at a depletion condition of 2,000 psi @ 15,374 ft and an oil-water contact (OWC) at 17,000 ft. CO2 injections between 10 and 80 mol% were carried out, and through the CPA equation of state, the swelling conditions of the crude oil, the solubility of CO2 in the formation water and the pressurization of the system were evaluated. The associative parameters of the equation were taken from literature and estimated through molecular dynamics simulations of water-CO2-Hydrocarbon interactions. This thermodynamic modeling with an advanced equation of state and use of molecular dynamics simulations allowed us to simulate different CO2 injection scenarios in a compositional fluid. The development of these types of studies is key to carrying out successful CO2 injection processes focused on enhanced recovery (EOR) and CO2 storage in the porous medium in a Colombian-depleted compositional reservoir.

Calcium carbide residue-based material for the stabilization of dredged sludge and its use in road subgrade construction

Addressing the dual environmental challenges of dredged sludge disposal and the repurposing of industrial by-products, this study pioneers the application of Calcium Carbide Residue (CCR)-based materials for stabilizing dredged sludge in road subgrade construction. The proliferation of dredged sludge, characterized by high moisture content and pollutants, presents a significant environmental hazard, while CCR, a by-product of acetylene production, poses disposal and pollution challenges. This research endeavors to mitigate these issues by exploring the stabilization potential of CCR when mixed with dredged sludge, aiming to enhance the mechanical properties of materials used in road subgrade construction. Through comprehensive laboratory testing, including unconfined compressive strength assessments, scanning electron microscope analyses, and X-ray diffraction examinations, the study reveals the intricate physicochemical interactions between CCR and sludge. These interactions lead to notable improvements in material strength and moisture reduction, substantiating the efficacy of CCR-based binders in sludge stabilization. The CCR-based binder can make the strength of the stabilized sludge reach 215.4kPa and the water content drop to 32 %. Field tests conducted to assess real-world applicability confirm the laboratory results, demonstrating the treated material's suitability for road construction as per secondary road design criteria and its environmental safety. The research highlights the environmental and engineering benefits of using CCR-based materials for sludge stabilization, offering a sustainable solution to the challenges of dredged sludge management and industrial waste utilization. The findings represent a step forward in waste-to-resource conversion, promoting environmental sustainability in civil engineering practices.

Exploring the formation of surficial whey protein deposits under shear stress by rheofluidic approach

Understanding how shear affects whey protein stability is crucial to deal with typical industrial issues occurring at the bulk solution/surface interface, such as fouling during heat treatments. However, at the state of the art, this effect remains unclear, contrary to that of temperature. This article presents a novel strategy to study the impact of shear rate and concentration on the accumulation of whey protein surficial deposits. It consists in applying a range of shear rates (0–200 s−1) at controlled temperature (65 °C) on whey protein solutions (5–10 wt%) by a parallel plate rheometer equipped with a glass disc, thus allowing the off-line characterization of the deposits by microscopy. Our results highlight an unequivocal effect of increasing shear stress. At 5 wt%, it fosters the formation of primary deposits (≈ 10 μm), whereas at 10 wt% it results in the development of complex branched structures (≈ 50 μm) especially for shear rates ranging from 140 s−1 to 200 s−1. Based on the classification by size of the observed populations, we discuss possible hypotheses for the deposit growth kinetics, involving the interplay of different physico-chemical protein-surface interactions and paving the way to future further investigations.

Novel ferrocene-based graphene oxide/Polypyrrole nanocomposites: Electro-capacitive properties study

In this research, we fabricated two novel ferrocene-modified graphene oxide (GO) nano-hybrids as electrode material for supercapacitors. Particularly, the physicochemical interaction of GO surface functional groups and as-synthesized ferrocenyl derivative, along with physical addition of polypyrrole (PPy) resulted in the preparation of high-performance battery-type capacitive materials. The GO-FBF1/PPy, and GO-FBF2/PPy, as final nanocomposites exhibited 229.43 and 269.57 mAhg−1 charge storage capacity, and capacity retention of 91 % and 93 % over 5000 CV cycles, respectively. Also, a symmetric supercapacitor (SSC) with GO-FBF2/PPy as both the anode and cathode exhibits exceptional cycling performance, with 95 % of its capacity remaining after 3000 cycles, and can be operated in a broad electrochemical window up to 1.6 V. Furthermore, our SSC device shows remarkable power and energy densities of 7859 W kg−1 and 123 Wh kg−1, respectively. For high-performance SCs, this research offers a way to improve the electrochemical characteristics of redox-active battery-type electrode materials.

Novel Hydrogels Based on the Nano-Emulsion Formulation Process: Development, Rheological Characterization, and Study as a Drug Delivery System.

In this study, we present a new type of polymer-free hydrogel made only from nonionic surfactants, oil, and water. Such a system is produced by taking advantage of the physicochemical behavior and interactions between nonionic surfactants and oil and water phases, according to a process close to spontaneous emulsification used in the production of nano-emulsions. Contrary to the classical process of emulsion-based gel formulation, we propose a simple one-step approach. Beyond the originality of the concept, these nanoemulgels appear as very promising systems able to encapsulate and deliver various molecules with different solubilities. In the first section, we propose a comprehensive investigation of the gel formation process and its limits through oscillatory rheological characterization, characterization of the sol/gel transitions, and gel strength. The second section is focused on the follow-up of the release of an encapsulated model hydrophilic molecule and on the impact of the rheological gel properties on the release profiles.

A brief on intertwined physico-chemical interactions of air pollutants during COVID-19 lockdown

A brief on intertwined physico-chemical interactions of air pollutants during COVID-19 lockdown

Synergistic effects and interactions among components in the surimi/κ-carrageenan/soybean oil system

When κ-carrageenan (KC), soybean oil, and surimi are mixed in appropriate proportions, they demonstrate significant synergistic effects. This study established a ternary system composed of surimi, KC, and soybean oil, exploring the synergistic effects and interactions among surimi, KC, and oil from multiple dimensions, including gel properties, rheological behavior, Raman spectroscopy, and microstructure. Gel strength analysis revealed that when the KC concentration was 4.0% (w/w), the surimi gel exhibited the highest gel strength. Moreover, the addition of an extra 5.0% oil further enhanced the gel strength. Rheological analysis indicated that the highest storage modulus (G′) exhibited by the ternary system containing 5.0% oil is the result of synergistic effects among surimi, KC, and oil. Raman spectroscopy further uncovered the hydrogen bonding and electrostatic interactions between surimi proteins and KC, the hydrophobic interactions between surimi proteins and oil, and the hydrogen bonding between KC and oil. The results from scanning electron microscopy (SEM) and confocal laser scanning microscopy (CLSM) indicated that, compared to the pure surimi gel, the Surimi/KC/Oil ternary gel containing 5.0% oil exhibits a more compact and uniform network structure, attributable to the filling effect of KC and oil on the gel network. These results indicate that the synergistic effects and physicochemical interactions among surimi, KC, and oil in appropriate proportions can promote the formation of a stable and compact gel network structure.

Research on the influence of mineral heterogeneity under different CO2 injection schemes in low permeability reservoirs

In the pursuit of sustainable oil and gas resource extraction, the innovative integration of carbon capture, utilization, and storage (CCUS) technology has emerged as the most promising approach. During the CCUS process, intricate physicochemical interactions between the injected CO2, facilitated through various injection strategies (Water Alternative Gas: WAG/Continue Gas Injection: CGI) and the formation fluids and heterogeneous mineral assemblages within the reservoir trigger alterations in mineral structures, consequently impacting permeability and recovery factors, constituting a pivotal aspect. Precisely delineating and quantifying these interactions is paramount for optimizing process design and evaluating reservoir dynamics in the successful implementation of CCUS operations. This study has carried out qualitative and quantitative characterization of mineral heterogeneity, different pore types, and mineral combination characteristics from a low-permeability sandstone reservoir. Additionally, the effect on the physical properties of minerals from different development methods (WAG/CGI) was investigated using numerical simulation for CCUS applications. The results indicate that the saturated CO2 fluid selectively dissolves the potassium feldspar (orthoclase) in intergranular pores, while the intergranular pores are filled with illite and secondary precipitated clay minerals. It initially dissolves the sensitive mineral (ankerite) in the intergranular pores. The decrease of ankerite and increase of illite result from the prolonged contact period between saturated CO2 and minerals, which changes the mineral cementation to argillaceous type, thus affecting permeability in the context of CCUS. The spatial impact on reservoir physical properties depends on the spatial heterogeneity of the original sensitive minerals (ankerite, anorthite, illite, etc.) distributed in the study area. In the WAG scheme, the physicochemical interaction between saturated CO2 and reservoir minerals is more intense than in the CGI scheme for CCUS operations, significantly impacting cumulative production.

Evaluation of electric field in polymeric electrodes geometries for liquid biosensing applications using COMSOL multiphysics

This work investigates the electrical field distribution in polymeric electrodes, materials composed of polymers and nanoparticles that leverage the physicochemical interactions between constituents to modify mechanical and electrical properties. Polymeric matrices often incorporate carbon nanoparticles to impart specific conductive properties while simultaneously enhancing mechanical stability through a protective polymer layer. The morphology, dielectric properties, and geometric configuration of these materials influence the electric field distribution, which is critical to their functionality. Utilizing finite element modeling, this study not yet explored aims to predict these effects and guide the design of material compositions and structural geometries to optimize functionalities like catalytic activity, adhesion enhancement, and interface energy reduction. Simulations were conducted using COMSOL 6.0 across eight similar geometric configurations, assessing polarization, and electric potential distribution. Results underscore the importance of surface polarization in controlling roughness and optimizing biosensor performance for liquid samples. Notably, controlled surface roughness induces asymmetric electric field distortions at biosensor edges, influencing dipole moments in polarizable nanoparticles. Each tested geometry demonstrated unique characteristics pertinent to its application in 3D-printed biosensors, influenced by surface roughness and wettability. Additionally, modifications in the electrical double layer due to controlled roughness alter charge distributions at the electrode-electrolyte interface, affecting electric field configurations.

Assessing the role of the graphene family nanomaterials (GFNs: Graphene, GO, rGO) in modifying the toxicity potential and environmental risk of flame retardant, tetrabromobisphenol-A (TBBPA) in the marine microalgae Chlorella sp.

In recent years, a growing concern has emerged regarding the environmental implications of flame retardants (FRs) like tetrabromobisphenol-A (TBBPA) and graphene family nanomaterials (GFNs), such as graphene, graphene oxide (GO), and reduced graphene oxide (rGO), on marine biota. Despite these substances' well-established individual toxicity profiles, there is a notable gap in understanding the physicochemical interactions within the binary mixtures and consequent changes in the toxicity potential. Therefore, our research focuses on elucidating the individual and combined toxicological impacts of TBBPA and GFNs on the marine alga Chlorella sp. Employing a suite of experimental methodologies, including Raman spectroscopy, contact angle measurements, electron microscopy, and chromatography, we examined the physicochemical interplay between the GFNs and TBBPA. The toxicity potentials of individual constituents and their binary combinations were assessed through growth inhibition assays, quantifying reactive oxygen species (ROS) generation and malondialdehyde (MDA) production, photosynthetic activity analyses, and various biochemical assays. The toxicity of TBBPA and graphene-based nanomaterials (GFNs) was examined individually and in combinations. Both pristine TBBPA and GFNs showed dose-dependent toxicity. While lower TBBPA concentrations exacerbated toxicity in binary mixtures, higher TBBPA levels reduced the toxic effects compared to pristine TBBPA treatments. The principal mechanism underlying toxicity was ROS generation, resulting in membrane damage and perturbation of photosynthetic parameters. Cluster heatmap and Pearson correlation were employed to assess correlations between the biological parameters. Finally, ecological risk assessment was undertaken to evaluate environmental impacts of the individual components and the mixture in the algae.

Identification and expression analysis of XIP gene family members in rice.

Xylanase inhibitor proteins (XIP) are widely distributed in the plant kingdom, and also exist in rice. However, a systematic bioinformatics analysis of this gene family in rice (OsXIP) has not been conducted to date. In this study, we identified 32 members of the OsXIP gene family and analyzed their physicochemical properties, chromosomal localization, gene structure, protein structure, expression profiles, and interaction networks. Our results indicated that OsXIP genes exhibit an uneven distribution across eight rice chromosomes. These genes generally feature a low number of introns or are intronless, all family members, except for OsXIP20, contain two highly conserved motifs, namely Motif 8 and Motif 9. In addition, it is worth noting that the promoter regions of OsXIP gene family members feature a widespread presence of abscisic acid response elements (ABRE) and gibberellin response elements (GARE-motif and TATC-box). Quantitative Real-time PCR (qRT-PCR) analysis unveiled that the expression of OsXIP genes exhibited higher levels in leaves and roots, with considerable variation in the expression of each gene in these tissues both prior to and following treatments with abscisic acid (ABA) and gibberellin (GA3). Protein interaction studies and microRNA (miRNA) target prediction showed that OsXIP engages with key elements within the hormone-responsive and drought signaling pathways. The qRT-PCR suggested osa-miR2927 as a potential key regulator in the rice responding to drought stress, functioning as tissue-specific and temporally regulation. This study provides a theoretical foundation for further analysis of the functions within the OsXIP gene family.

A study of enhancing the solubility of streptomycin sulphate in sorbitol using volumetric, acoustic and viscometric properties

The various molecular interactions present between streptomycin sulphate and sorbitol were evaluated using density (ρ), speed of sound (u) and viscosity (η) studies. All these studies have been obtained at different temperatures (300.15, 305.15, 310.15 ad 315.15) K and at 0.1 MPa pressure. The values obtained from these studies have been utilized to calculate the various thermodynamic parameters such as apparent molar volume (ΦV), apparent molar isentropic compression (ΦK), partial molar volume (ΦVo), partial molar isentropic compression (ΦKo), partial molar expansibility (ΦEo) of solute for SMS in various solutions of sorbitol. The data obtained from viscosity studies have been utilized to determine Falkenhagen coefficient (A), Jones- Dole coefficient (B), dB/dT and viscosity B-coefficient of transfer (Btr). A complete discernment into the physicochemical interactions present in the studied system have been redeemed through the scrutiny of above calculated parameters.

Synthesis and application of anthraquinone quaternary phosphonium salt electroplating copper leveler based on expanded electrostatic adsorption area strategy and physicochemical salt bridge mechanism

Four anthraquinone quaternary phosphate molecules (AQS-a, AQS-b, AQS-c, AQS-d) with different electrostatic adsorption areas were constructed as electroplating levelers based on the strategy of expanding the electrostatic adsorption area of the molecules. AQS-d with the largest electrostatic adsorption area was demonstrated to have the most excellent electrochemical performance by electrochemical tests. The physicochemical adsorption sites and interactions with copper ions of AQS levelers were proposed by theoretical calculations, molecular dynamics simulations, Raman spectroscopy and fluorescence absorption spectroscopy, and the electroplating salt bridge mechanism was proposed. Based on optical microscope, scanning electron microscope, atomic force microscope and X-ray diffractometer, it is proved that AQS-d has the ability to perfectly fill the microvia in actual plating by actual PCB blind hole filling experiment.