Spontaneous Process Research Articles

Heterojunction photoelectric device with fast response speed and low power consumption composed of WSSe and AlN

Through the accurate calculation of density functional theory, reveal the excellent photoelectric properties of the AlN/WSSe and WSSe/AlN heterojunction. Especially, the hole mobility of the AlN/WSSe heterojunction is as high as 3919 cm2Vs-1in armchair direction, and the hole mobility of the WSSe/AlN heterojunction is as high as 4422 cm2Vs-1in the zigzag direction. Interestingly, when two H atoms are adsorbed in the WSSe surface, the Gibbs free energy change are -0.093 eV and -0.984 eV, which tends to zero, which can promote the spontaneous reaction of electrocatalytic water decomposition to produce H2. In addition, the AlN/WSSe heterojunction exhibits significant photoelectric effect photocurrent (1.15 a02/photon) in the armchair direction and the heterojunctions have lower threshold voltage (1.5 V), that indicate the AlN/WSSe and WSSe/AlN heterojunction have great application prospect in manufacturing high-performance optoelectronic devices with fast response and low power consumption.

Synthesis of tetranuclear cyclopalladated complex using thiosemicarbazone derivative ligand: Spectral, biological and molecular docking studies

New tetranuclear Palladium(II) complex, (Pd-(OMe)-TSC)4, has been successfully synthesized from the reaction of potassium tetrachloridopalladate (II) salt (K2[PdCl4]) with methoxy‑functionalized thiosemicarbazone ligand, OMe-TSC, and characterized using various spectroscopic techniques such as FT-IR, UV–Vis, 1H NMR, 13C NMR, 1H-1H COSY, 13C-APT, 1H-13C HMQC, elemental analyses and high-resolution mass spectroscopy. The in-vitro anticancer activity was investigated by using MTT test in breast cancer cells (MCF-7 cell line). Anticancer activity of the complex was higher than ligand and the results inferred that the complex showed comparable activitiy with cis-platin. Furthermore, fluorescence and UV–Vis spectroscopies had been used to investigate the binding interaction of the synthesized samples with Bovine Serum Albumin (BSA). Three different drugs namely, Warfarin, Ibuprofen, and Digoxin, were employed to study the competitive bindings to different sites on BSA. The obtained results demonstrated that the binding sites were mainly located within site I and II of BSA for the (Pd-(OMe)-TSC)4 complex and (OMe)-TSC ligand, respectively. In addition, the suggested structures of ligand and complex have been optimized by semi-emprical method and the aforementioned results of BSA interaction were supported by molecular docking and molecular dynamics calculations. Also, The free binding energies of -4.16 kcal/mol and -5.80 kcal/mol were calculated for the interaction of the ligand and complex with SARS-CoV-2, respectively, which indicated the interaction is a spontaneous process and is a evidence for antiviral potential of (Pd-(OMe)-TSC)4 complex.

Electrostatic energy-driven contact electrification mechanism from the ReaxFF molecular dynamics perspective.

Understanding the underlying principles of contact electrification is critical for more efficient triboelectric nanogenerator (TENG) development. Herein, we use ReaxFF molecular dynamics simulations in conjunction with a charge equilibration method to investigate the contact electrification mechanism in polyisoprene (PI), a natural rubber polymer, when it comes into contact with copper (Cu) and polytetrafluoroethylene (PTFE). The simulations reveal that the charge transfer directions in the PI/Cu and PI/PTFE contact models are opposite, and the amount of charge transfer in the former is substantially less than that in the latter, which are consistent with our TENG measurements. Contact electrification is revealed to be a spontaneous process that occurs to lower electrostatic energy, and the electrostatic energy released during contact electrification of PI/PTFE is greater than that of PI/Cu, which can be correlated with the relative strength of triboelectric charging observed for the two systems. A compression simulation of the PI/Cu contact model reveals that the quantity of charge transfer grows exponentially as compressive strain increases. Despite increasing the total energy of the system due to densification and distortion of the polymer structure, the applied deformation results in an energetically more stable electrostatic arrangement. We also find that the incorporation of a carbonaceous material into a polyisoprene matrix causes a faster increase in the amount of charge transfer with compressive strain, which is governed by a steeper electrostatic energy profile. This study provides an alternative perspective on the contact electrification mechanism, which could be beneficial for the development of energy harvesting devices.

In‐Situ Solid Electrolyte Interface via Dual Reaction Strategy for Highly Reversible Zinc Anode

AbstractIn situ construction of solid electrolyte interfaces (SEI) is an effective strategy to enhance the reversibility of zinc (Zn) anodes. However, in situ SEI to afford high reversibility under high current density conditions (≥20 mA cm−2) is highly desired yet extremely challenging. Herein, we propose a dual reaction strategy of spontaneous electrostatic reaction and electrochemical decomposition for the in situ construction of SEI, which is composed of organic‐rich upper layer and inorganic‐rich inner layer. Particularly, in situ SEI performs as “growth binder“ at small current density and “orientation regulator” at high current density, which significantly suppresses side reactions and dendrite growth. The in situ SEI affords the record‐breaking reversibility of Zn anode under practical conditions, Zn//Zn symmetric cells can stably cycle for over 1300 h and 400 h at current densities of 50 mA cm−2 and 100 mA cm−2, respectively, showcasing an exceptional cumulative capacity of 67.5 Ah cm−2. Furthermore, the practicality of this in situ SEI is verified in Zn//PANI pouch cells with high mass loading of 25.48 mg cm−2. This work provides a universal strategy to design advanced SEI for practical Zn‐ion batteries.

Long cycle life aqueous zinc-ion battery enabled by a ZIF-N protective layer with electron-withdrawing group and zincophilicity on the Zn anode

Aqueous zinc-ion batteries (AZIBs) have garnered attention from researchers for their high theoretical capacity, safety, and low cost. However, the uncontrolled growth of zinc (Zn) dendrites and spontaneous corrosion reactions on the Zn anode significantly compromise the cycle life of AZIBs. This paper proposes the utilization of a novel zeolitic imidazole framework (ZIF-N) material with zincophilicity and hydrophilicity for modifying the Zn anode of AZIBs. ZIF-N incorporates numerous electron-withdrawing nitro groups at the Zn/ZIF-N interface to regulate the uneven electron distribution on the Zn anode. The modified Zn anode (Zn@ZIF-N) exhibits a lower polarization ratio (32.18 mV at 4 mA cm−2) and an extended cycle life (over 700 h at 4 mA cm−2). At a current density of 1 mA cm−2, the battery composed of a Zn@ZIF-N anode and NVO (NaV3O8) achieves a cycle life of 1600 cycles. This work provides a straightforward and cost-effective strategy for modifying the Zn anode to prolong the cycle life of AZIBs.

Active Molecular Gripper as a Macrocycle Synthesizer.

A confined space preorganizes substrates, which substantially changes their chemical reactivity and selectivity; however, the performance as a reaction vessel is hampered by insensitivity to environmental changes. Here, we show a dynamic confined space formed by substrate grasping of an amphiphilic host with branched aromatic arms as an active molecular gripper capable of performing substrate grasping, macrocyclization, and product release acting as a macrocycle synthesizer. The confined reaction space is formed by the substrate grasping of the molecular gripper, which is further stabilized by gel formation. Confining a linear substrate in the closed form of the gripper triggers a spontaneous ring-forming reaction to release a macrocycle product by opening. The consecutive open-closed switching enables repetitive tasks to be performed with remarkable working efficiency.

In-Situ Solid Electrolyte Interface via Dual Reaction Strategy for Highly Reversible Zinc Anode.

In situ construction of solid electrolyte interfaces (SEI) is an effective strategy to enhance the reversibility of zinc (Zn) anodes. However, in situ SEI to afford high reversibility under high current density conditions (≥20 mA cm-2) is highly desired yet extremely challenging. Herein, we propose a dual reaction strategy of spontaneous electrostatic reaction and electrochemical decomposition for the in situ construction of SEI, which is composed of organic-rich upper layer and inorganic-rich inner layer. Particularly, in situ SEI performs as "growth binder" at small current density and "orientation regulator" at high current density, which significantly suppresses side reactions and dendrite growth. The in situ SEI affords the record-breaking reversibility of Zn anode under practical conditions, Zn//Zn symmetric cells can stably cycle for over 1300 h and 400 h at current densities of 50 mA cm-2 and 100 mA cm-2, respectively, showcasing an exceptional cumulative capacity of 67.5 Ah cm-2. Furthermore, the practicality of this in situ SEI is verified in Zn//PANI pouch cells with high mass loading of 25.48 mg cm-2. This work provides a universal strategy to design advanced SEI for practical Zn-ion batteries.

Sustainable application of modified Luffa cylindrica biomass for removal of trimethoprim in water by adsorption with process optimization.

The present study describes a set of methodological procedures (seldom applied together), including (i) development of an alternative adsorbent derived from abundant low-cost plant biomass; (ii) use of simple low-cost biomass modification techniques based on physical processing and chemical activation; (iii) design of experiments (DoE) applied to optimize the removal of a pharmaceutical contaminant from water; (iv) at environmentally relevant concentrations, (v) that due to initial low concentrations required determination by ultra-performance liquid phase chromatography coupled to mass spectrometry (UPLC-MS/MS). A central composite rotational design (CCRD) was employed to investigate the performance of vegetable sponge biomass (Luffa cylindrica), physically processed (crushing and sieving) and chemically activated with phosphoric acid, in the adsorption of the antibiotic trimethoprim (TMP) from water. The optimized model identified pH as the most significant variable, with maximum drug removal (91.1 ± 5.7%) achieved at pH 7.5, a temperature of 22.5°C, and an adsorbent/adsorbate ratio of 18.6mgµg-1. The adsorption mechanisms and surface properties of the adsorbent were examined through characterization techniques such as scanning electron microscopy (SEM), point of zero charge (pHpzc) measurement, thermogravimetric analysis (TGA), specific surface area, and Fourier-transform infrared spectroscopy (FTIR). The best kinetic fit was obtained by the Avrami fractional-order model. The hypothesis of a hybrid behavior of the adsorbent was suggested by the equilibrium results presented by the Langmuir and Freundlich models and reinforced by the Redlich-Peterson model, which achieved the best fit (R2 = 0.982). The thermodynamic study indicated an exothermic, spontaneous, and favorable process. The maximum adsorption capacity of the material was 2.32 × 102µgg-1 at an equilibrium time of 120min. Finally, a sustainable and promising adsorbent for the polishing of aqueous matrices contaminated by contaminants of emerging concern (CECs) at environmentally relevant concentrations is available for future investigations.

Finite orbit width effects on turbulent transport of ion parallel momentum

Abstract A kinetic model for ion turbulent parallel momentum transport is developed with finite orbit width effects for Tokamak plasmas. It is shown that the curvature and gradient drifts of ions can introduce pressure perturbations into the transport equation of ion parallel momentum, which leads to a new source term. And the source term can be understood as a Coriolis force and can play a key role in the toroidal symmetry breaking during the spontaneous spin-up process.

No Switching Cooperativity between Coordinated Azo Ligands on Complexes Having {MII(phosphane-κ2P)}2+ (M = Pd, Pt) Scaffolds.

A series of square-planar palladium and platinum compounds with cis-blocking phosphanes and terminal azobenzene ligands [M(dppp)(azo)2](OTf)2 (azo = CN(C6H4)-N═N-(C6H4)CN (iso-cyano), CN(C6H4)-N═N-(C6H5) (iso-Ph)) and [{M2(tpbz)}(azo)4](OTf)4 (azo = CN(C6H4)-N═N-(C6H5) (iso-Ph)) have been synthesized and fully characterized. Similarly to the uncoordinated ligands, the new coordination compounds have shown to be photochemically active with respect to their trans-to-cis isomerization process. Their cis-to-trans back spontaneous reaction have been studied as a function of solvent, temperature and pressure and the corresponding activation parameters determined in order to investigate the mechanism of these transformations. The results obtained are indicative of the operation of a rotational mechanism with no cooperativity between the azo ligands attached to the same metal. Density functional theory calculations have been carried out in order to estimate the relative energies of the different photoisomers for the theoretical interpretation of the experimental data.

Core-shell V2O5- Gum ghatti grafted poly (acrylamide-co-methacrylic acid) adsorbent for the removal of methylene blue dye in water: Kinetic, equilibrium and thermodynamic studies

Herein, vanadium pentoxide (V2O5) encapsulated Gum ghatti grafted poly(acrylamide-co- methacrylic acid) adsorbent was synthesized to remove methylene blue dye from water. The materials were characterized by FTIR, TEM, SEM, Raman and XRD analysis. Batch adsorption studies were performed on the materials. Several variables' effects on methylene blue removal, including pH, contact time, initial dye concentration, and adsorbent dosage, were examined. Kinetics and thermodynamic analysis were also carried out for the adsorbent-adsorbate interaction to determine the maximum adsorption and mechanism for adsorption. By using UV-Vis spectrophotometric analysis, the dye concentration was evaluated both before and after adsorption. Langmuir, Freundlich, and Dubini-Radushkevic's isotherm models were used to analyze the adsorption data. Results showed a maximum adsorption efficiency of 92 % at a pH of 9 and 0.2 g as the maximum adsorbent dosage. The study followed the Langmuir isotherm model with a correlation coefficient (R2) of 0.9995. The results from the kinetic studies show a pseudo-second-order mechanism. The negative values of the Gibbs free energy change ΔG° ranging from −10.57 KJmol−1 to −9.64 Kmol−1 within the temperatures of 298 K to 313 K is an indication of a spontaneous process. A negative enthalpy change (ΔH° = −29.05 KJmol−1) shows an exothermic process and a negative entropy change (ΔS° = −0.06 KJmol−1) represents a highly ordered system. ANOVA in Microsoft Excel and other statistical analyses were used to evaluate the effects of time, pH, concentration, dose, temperature, and other factors on the effectiveness of dye adsorption. Importantly, every parameter that was investigated showed statistically significant impacts on the removal of dye (p < 0.05), revealing their important impact on the adsorption process.

Thermodynamic Study of Mehtylene Blue Adsorption and Photocatalytic Degradation on The N‐Doped TiO2 Thin Films: A DFT and Experimental Study

AbstractN‐Doped TiO2 coatings (N‐TiO2) were synthesized and characterized. The effect of the doping process on the physical‐chemical properties and photocatalytic efficiency of Methylene Blue (MB) under visible light irradiation were studied. The bare TiO2 showed only anatase crystalline structure. Furthermore, after the doping process, a slight transition from anatase to rutile was verified. The HRXPS confirmed that the doping process was effective. The N2 sorption using the BET assay showed a slight increase in surface area after the doping process. MB adsorption kinetic showed also a slight increase for doped TiO2 films, showing as best fitting the Langmuir model. Furthermore, a modification on the electronic structure was observed, showed by the modification of the optical absorption profile in the doped material. The results showed that the MB adsorption on N‐TiO2 thin films was endothermic (▵H=11 kJ mol−1) and a spontaneous process (▵G=−6.45 kJ mol−1). We performed DFT calculations to three simulated doped‐structures. The Gap value, the global reactivity indexes and, the Fukui function isosurfaces are presented. Finally, the scavenger tests suggested that and OH⋅ could be the main ROS driving the photocatalytic process.

Effects On Palatal Surface Area In Mixed Dentition Patients Treated With Leaf Expander And Rapid Palatal Expander, Compared To Untreated Subjects: A Randomised Clinical Trial.

To evaluate palatal surface effects induced by LE and RPE, alongside spontaneous changes in an untreated group, and to compare differences in canine and molar inclination among the three groups. This randomised clinical trial aimed to compare digital models pre- and post-treatment over 12 months in patients receiving tooth-borne Leaf Expander® (LE) and tooth-borne Hyrax-type maxillary expander (RPE) treatments, alongside untreated patients. Analysis included 24 LE patients (13 males, 11 females, mean age 8.5±1.5), 22 RPE patients (10 males, 12 females, mean age 7.9±1.6), and 17 untreated subjects (7 males, 10 females, mean age 8.1±1.2). Inclusion criteria comprised indications for maxillary expansion treatment, mixed dentition, CVMS ≤ 3, erupted first molars, and good oral hygiene. Digital models were obtained using an intraoral scanner pre- and post-treatment. Palatal surface, segmented into anterior, median, and posterior zones, and canine/molar inclination were measured at T0-T1 using VAM software as the primary and secondary endpoint. Statistical analyses involved paired-sample T-tests for intra-group comparisons and ANOVA tests with Bonferroni correction for inter-group comparisons. No significant difference in palatal surface increment was found between the two experimental groups (LE and RPE); both demonstrated a significant increase in palatal surface. The greatest increment occurred in the median palate zone for both experimental groups. The increment in the untreated control group was not significant. Furthermore, the RPE group showed a greater inclination of permanent molars compared to those treated with LE, indicating that expansion with lighter and continuous forces may lead to fewer dental side effects.

Comparative Analysis of Jirga System as a Socio- Cultural Heritage in the Pre and Post Militancy in Swat

This paper evaluates the Jirga's significance as a socio-cultural legacy in Swat District and considers how militancy has affected its evolution. By comparing the pre- and post-militancy eras, the study employs a qualitative research methodology to investigate how conflict affects an established institution (jirga). In the pre – militancy, jirga served as revered and respected institution in district Swat. But the Taliban insurgency targeted many formal and informal institutions in the region, including jirga. They created a system of their own which diminished the effectiveness of jirga system. Most of the elders and leaders of a jirga system were killed and some were kidnapped in the region. This research study is conducted in District Swat through qualitative research methodology. The data was collected from 13 participants through in-depth interview. The collected data was then analyzed by thematic analysis. Moreover, the results show that militancy had a significant negative impact on the Jirga, a crucial institution in Pashtun society. Its initial cultural importance was lost as a result of changes made to its structure, role, and operating procedures by societal pressure and governmental compulsion rather than spontaneous change. In addition, the local population overwhelmingly resented the newly forced framework, and popular confidence in the Jirga declined. This brought attention to the conflict's wider societal repercussions by increasing insecurity and escalating domestic conflicts.x

Graphene Oxide Decorated with Nickel Cobaltite Nanoparticles as an Adsorbent for Cationic Methyl Green Dye: Kinetic, Isotherm, and Thermodynamic Studies

‎تم في هذه الدراسة ، تزيين ‏رقائق أكسيد الجرافين (‏GO‏) بجسيمات ‏كوبلتيت النيكل النانوية ‏NiCo2O4‎‏(‏NC‏) عن طريق الترسيب في ‏الموقع ، وتم استخدام المتراكب ‏المحضر (‏NC: GO‏) كسطح ماز لإزالة ‏صبغة الميثيل الخضراء ( ‏MG‏) من ‏المحاليل المائية. تم التحقق من ‏التغطية الناجحة لأوكسيد الجرافين ‏بجزيئات كوبلتيت النيكل النانوية ‏‏(‏NC‏) باستخدام دراسات ‏FT-IR‏ وحيود ‏الأشعة السينية (‏XRD‏). كانت أحجام ‏الجسيمات البلورية لل ‏NC‏ و ‏ لل ‏GO‏ المزين ب NCهي ‏‎10.53‎‏ نانوميتر ‏‏9.30 نانومتر على التوالي. تم دراسة ‏تأثير العديد من العوامل التجريبية ‏، بما في ذلك زمن التلامس ، وكمية ‏السطح الماز ، ودرجة الحرارة. كان ‏وقت التلامس الأمثل وكمية السطح 120 ‏دقيقة و 3 مجم / لتر على التوالي. ‏تتلائم بيانات الامتزاز بشكل أفضل مع ‏ايزوثيرم ‏Freundlich‏. تم استخدام ‏أربعة نماذج حركية لتتبع عملية ‏الامتزاز: معادلة زائفة من الدرجة ‏الأولى ، ومعادلة زائفة من الدرجة ‏الثانية ، ومعادلة الانتشار داخل ‏الجسيمات ، ومعادلة بويد. أظهرت ‏نمذجة البيانات التجريبية أن حركية ‏الامتزاز كانت ممثلة بشكل جيد ‏بنموذج الرتبة الثانية الزائفة (‏R2 ‎‎= 0.9945‎‏) مع معدل ثابت سرعة يبلغ 3.2 ‏‏× 10 - 3 (جم / مجم. دقيقة). يتم ‏امتصاص صبغة ‏MG‏ تدريجيًا بواسطة ‏الجسيمات النانوية ‏NC‏ من خلال ‏الانتشار داخل الجسيمات ويتم ‏الاحتفاظ بها بعد ذلك في مسام أصغر. ‏أظهرت قيم التحليل الديناميكي ‏الحراري أن عملية امتزاز صبغة ‏MG‏ ‏كانت ماصة للحرارة بطبيعتها ، و ‏تلقائية وعملية الامتزاز فيزيائية. الكلمات المفتاحية: الانتشار داخل الجسيمات ، المسافات البينية، النموذج الزائف من الدرجة الأولى ، معادلة بويد

Using the reactive/transport dispersive models to simulate a monolithic anion exchanger: Experimental parameter determination, simultaneous model evaluation, and validation.

Selecting an adequate model to represent the mass transfer mechanisms occurring in a chromatographic process is generally complicated, which is one of the reasons why monolithic chromatography is scarcely simulated. In this study, the chromatographic separation of model proteins bovine serum albumin (BSA), β-lactoglobulin-A, and β-lactoglobulin-B on an anion exchange monolith was simulated based on experimental parameter determination, simultaneous model testing, and validation under three statistical criteria: retention time, dispersion accuracies, and Pearson correlation coefficient. Experimental characterization of morphologic, physicochemical, and kinetic parameters was performed through volume balances, pressure drop analysis, breakthrough curve analysis, and batch adsorptions. Free Gibbs energy indicated a spontaneous adsorption process for proteins and counterions. Dimensionless numbers were estimated based on height equivalent to a theoretical plate analysis, finding that pore diffusion controlled β-lactoglobulin separation, whereas adsorption/desorption kinetics was the dominant mechanism for BSA. The elution profiles were modeled using the transport dispersive model and the reactive dispersive model coupled with steric mass action (SMA) isotherms because these models allowed to consider most of the mass transport mechanisms that have been described. RDM-SMA presented the most accurate simulations at pH 6.0 and at low (250mM) and high (400mM) NaCl concentrations. This simulation will be used as reference to forecast the purification of these proteins from bovine whey waste and to extrapolate this methodology to other monolith-based separations using these three statistical criteria that have not been used previously for this purpose.

Experimental and Quantum Chemical Studies of a Green Corrosion Inhibitor for Mild Steel in Acidic Chloride Solution

AbstractA green corrosion inhibitor was prepared from the bio‐based platform compound 5‐hydroxymethylfurfural through a green synthetic route, which avoid the use of toxic reagent. The inhibition performance and mechanism of this compound for the corrosion of mild steel in 0.1 M HCl was investigated by using the weight loss experiments, polarization measurements, EIS measurements and quantum chemical calculations. The corrosion inhibition efficiency by weight loss measurement (ηWLM%) of this inhibitor can reach up to 90.3 % at 303 K with 1.2 mM concentration. Moreover, the electrochemical experiments revealed that this corrosion inhibitor acts as a mixed‐type inhibitor. Thermodynamic studies gave the values of the standard Gibbs free energy , fall within the range of −20 kJ/mol to −40 kJ/mol, suggested the adsorption of this compound is a spontaneous process involving both physisorption and chemisorption. In addition, quantum chemical calculations were conducted to further validate the formation of an effective absorption layer by this inhibitor on metal surfaces, which showed that the electron density iso‐surfaces of HOMO was mainly distributed on chloride ions, while LUMO tended to be distributed on furan rings and aldehyde groups. Besides, the other quantum chemical parameters of this inhibitor were also calculated to explore the molecular activity, such as, the molecular volume (ν, 333.105 Å), global hardness (η, 4.706 eV), global softness (σ, 0.2125 eV), electronegativity (χ, 4.93 eV), dipolemoment (μ, 13.1429 D) and vertical ionization energy (VIE, 7.2646 eV).

Interactions of memantine and rivastigmine with graphene oxide nanocarrier and beta-amyloid protein using molecular docking and in-silico methods

Alzheimer's disease is characterized by the accumulation of beta-amyloid plaques and neurofibrillary tangles. Effective therapeutic strategies involve inhibiting the formation of beta-amyloid aggregates and destabilizing existing ones. A significant challenge in current treatments is the inability of therapeutic agents to cross the blood-brain barrier, a limitation addressed by employing drug nanocarriers. This study investigates the interactions between memantine, rivastigmine, beta-amyloid structures, and graphene oxide nanocarriers using molecular docking and in silico methods. The goal is to enhance drug development through cost-effective and efficient computational techniques. Results indicate that the binding energies for memantine-beta-amyloid and rivastigmine-beta-amyloid complexes are −9.03 kcal/mol and −7.81 kcal/mol, respectively, suggesting superior stability for the memantine-beta-amyloid complex. The electrostatic energies are −1.91 kcal/mol for memantine and −0.81 kcal/mol for rivastigmine, further supporting the greater stability of the memantine complex. Additionally, memantine's interaction with graphene oxide results in more negative adsorption energy (−92.47 kJ/mol) compared to rivastigmine (−86.36 kJ/mol), indicating a stronger binding affinity. The charge transfer (Q) values are −0.41 kJ/mol for memantine and −0.33 kJ/mol for rivastigmine. The negative enthalpy (ΔH) of −85.71 kJ/mol and Gibbs free energy (ΔG) of −41.52 kJ/mol for the memantine-graphene oxide interaction suggest a spontaneous process. Both memantine and rivastigmine display similar electronic properties, but memantine shows a more effective interaction with graphene oxide, likely due to its amine functional group and spatial configuration. The adsorption energy analysis confirms that memantine forms a more stable complex with graphene oxide than rivastigmine.

Investigation into the effects of Na2B4O7 on the removal of titanium and vanadium from aluminium matrix

ABSTRACT This study proposes a method of adding Na₂B₄O₇ to remove titanium and vanadium impurities from primary aluminium. The effect of Na₂B₄O₇ to the aluminium melt on the removal of titanium and vanadium impurities was investigated, with a focus on the influence of varying addition amounts and holding times. According to the results, the chemical reaction occurring within the melt was postulated and a thermodynamic calculation was conducted. At 750°C and holding times of 30 min, the impurity contents of titanium and vanadium gradually decrease with an increase the amount of Na₂B₄O₇. At an addition of 0.8 wt.%, the removal rates were observed to be 53.3% and 76.3%, respectively. The impurity removal effect exhibited a positive correlation with the holding times. Holding for 90 min, the content of titanium and vanadium impurities decreased from 15 and 97 ppm to 1 and 6 ppm, with removal rates of 93.3% and 93.8%, respectively. Thermodynamic calculation results indicate that B undergoes spontaneous reaction with titanium and vanadium, forming TiB₂ and VB₂, which precipitate at the bottom, thereby explaining the observed decrease in impurities. This study provides ideas and data reference for the removal of titanium and vanadium impurities in aluminium matrix.

Preparation of PdNi bimetallic loaded amino modified porous carbon material catalyst based on chitosan and its applications

The utilization efficiency of palladium-based catalysts has sharply increased in many catalytic reactions. However, numerous studies have shown that preparing alloys of palladium with other metals has superior catalytic activity than pure palladium. Additionally, hierarchical porous carbon has gradually developed into an excellent carrier for loading bimetallic nanoparticles. In this study, we firstly pyrolyzed chitosan, sodium bicarbonate and nickel nitrate to create highly dispersed porous carbon materials doped with Ni NPs. The carbon materials were then grafted with silane coupling agent (APTMS) to afford them with amino groups on the surface. Taking advantage of the fact that Pd2+ can react with Ni in spontaneous reduction reaction, Pd was deposited on the surface of Ni to produce PdNi bimetallic-loaded carbon catalysts containing amino groups. The resulting catalysts were examined by a series of characterizations and were found to have a hierarchically porous structure and large specific surface area, which increased the number of active sites of the catalysts. In comparison to other Pd catalysts, the PdNi/HPCS-NH2 catalysts displayed remarkable activity for Suzuki coupling reaction and hydro reduction of nitroaromatics, which exhibited a high turnover frequency value (TOF) of 37,857 h−1 and 680.9 h−1, respectively. These were mainly due to the high dispersion of the PdNi NPs and the superior structure of the carriers. Moreover, the catalysts did not experience a significant decline in activity after ten cycles. All in all, this investigation has created a new approach for the fabrication of novel carriers for Pd catalysts, which is in line with the concept of green chemistry and recyclable.