Transition Energies Research Articles

Understanding the behavior of a potential anticancer lamotrigine in explicit solvent (water and DMSO) using quantum mechanical tools and abinitio molecular dynamics

Lamotrigine is a medication used to treat epilepsy and help stabilize mood in individuals with bipolar disorder. Epilepsy includes different types of seizures, such as focal seizures, tonic-clonic seizures, and Lennox-Gastaut syndrome, and Lamotrigine is specifically designed to manage this condition. The effectiveness of the drug relies on how it interacts with different liquid environments. In our study, we employed two methods, namely PBE0-D3/def2-TZVP, for optimizations and various calculations. We utilized this approach for NBO, NCI, and wavefunction assay. Additionally, we used PBE0-D3/def2-TZVP and DLPNO-CCSD(T) for analyzing LED, MD, and the bond energy of Lamotrigine in both a vacuum and a complex setting (with water and DMSO). Our findings revealed that Lamotrigine can break down into four fragments: triazine, dichlorophenyl-, 10 amine at the second position in triazine, and 10 amines at the fourth position in triazine. The bond energy for these fragments is measured at 351.84 kcal/mol. NBO provided insights into the electronic transition energies of Lamotrigine in different environments, including a vacuum and with solvents. NCI helped us understand the non-covalent interactions of Lamotrigine in both a vacuum and with water and DMSO (complex) molecules through their two pores: inter and intra interactions. We further explored binding energies and total binding energies of Lamotrigine with water and DMSO. Simulations indicated that Lamotrigine with DMSO pore1 exhibited the highest energy changes over time with a positive sign, while Lamotrigine with water pore2 showed the lowest energy changes over time with a negative sign. In our implicit solvation assay using the SMD model and the CPCM method, we found that Lamotrigine with water had a lower free energy compared to the Lamotrigine-DMSO system.

Challenging beyond-the-standard-model solutions to the fine-structure anomaly in heavy muonic atoms

The leading-order contribution of a new boson to the muonic fine-structure anomaly, which refers to a discrepancy between the predicted transition energies and spectroscopic measurements of μ−90Zr, μ−120Sn, and μ−208Pb, is investigated. We consider bosons of scalar, vector, pseudoscalar, and pseudovector type. Spin-dependent couplings sourced by pseudoscalars or pseudovectors are disfavoured as solutions to the anomaly due to the nuclei in question having vanishing angular momentum. Spin-independent interactions resulting from scalar or vector exchange are also disfavoured because no parameter space exists to simultaneously fit different atomic states of the same nucleus. Therefore, we conclude that a ‘Beyond-the-Standard-Model’ resolution of the muonic fine-structure anomaly is generally disfavoured, and the first-order solution by a single new boson is excluded.

Theoretical design of alkaline earthides M+(36 adz) Be− (M+ = V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) with excellent nonlinear optical response and ultraviolet transparency

A novel series of alkaline earthides containing eight complexes based upon 36adz complexant are designed by placing carefully transition metals (V–Zn) on inner side and alkaline earth metal outer side of the complexant i.e., M+(36adz) Be− (M+ = V, Cr, Mn, Fe, Co, Ni, Cu and Zn). All the designed compounds are electronically and thermodynamically stable as evaluated by their interaction energy and vertical ionization potential respectively. Moreover, the true nature of alkaline earthides is verified through NBOs and FMO study, showing negative charge and excess electrons on alkaline earth metal respectively. Furthermore, true alkaline earthides characteristics are evaluated graphically by spectra of partial density state (PDOS). The energy gap (HOMO -LUMO gap) is very small (ranging 2.95 eV–1.89 eV), when it is compared with pure cage 36adz HOMO-LUMO gap i.e., 8.50 eV. All the complexes show a very small value of transition energy ranging from 1.68eV to 0.89eV. Also, these possess higher hyper polarizability values up to 2.8 x 105au (for Co+(36adz) Be−). Furthermore, an increase in hyper polarizability was observed by applying external electric field on complexes. The remarkable increase of 100fold in hyper polarizability of Zn+(36adz) Be− complex is determined after application of external electric field i.e., from 1.7 x 104 au to 1.7 x 106 au when complex is subjected to external electric field of 0.001 au strength. So, when external electric field is applied on complexes it enhances the charge transfer, polarizability and hyper polarizability of complexes and proves to be effective for designing of true alkaline earthides with remarkable NLO response.

Rheological Behavior of a New Amorphous Alloy (Al74Cu16Mg10)99,7Zr0.3

A new amorphous alloy (Al74Cu16Mg10)99,7Zr0.3 was prepared the applying a melt-spinning technique. Temperature dependence of viscosity of the alloy was determined using data from a PerkinElmer TMS2 thermo-mechanical analyzer processed according to a methodology based on the Free Volume Model (FVM). The strength of the alloy was calculated according to the Yang equation and the glass-forming ability was calculated according to the values of the Angell index mA. The activation energy of crystallization and the activation energy of the glass transition were computed using data from differential scanning calorimetry and thermomechanical experiments respectively. The activation energy of crystallization Еx = 168 ± 3.7 kJ/mol, was found to be higher than the activation energy of the glass transition Еg = 156 ± 1.4 kJ/mol, which means a dominant contribution of the atomic transport barrier, compared to the nucleation barrier. The relatively high temperature interval of the supercooled melt state Tx-Tg = 32 K and the low viscosity values in the same range ƞ(Тg) = 3.40E + 11 Pa.s and ƞ(Тx) = 1.87E + 10 Pa.s would allow thermomechanical treatment of the alloy in the temperature range of supercooled melt.

Frozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group.

We present a reduced-cost implementation of the state-averaged driven similarity renormalization group (SA-DSRG) based on the frozen natural orbital (FNO) approach. The natural orbitals (NOs) are obtained by diagonalizing the one-body reduced density matrix from SA-DSRG second-order perturbation theory (SA-DSRG-PT2). We consider three criteria to truncate the virtual NOs for the subsequent electron correlation treatment beyond SA-DSRG-PT2. An additive second-order correction is applied to the SA-DSRG Hamiltonian to reintroduce correlation effects from the discarded orbitals. The FNO SA-DSRG method is benchmarked on 35 small organic molecules in the QUEST database. When keeping 98-99% of the cumulative occupation numbers, the mean absolute error in the vertical transition energies due to FNO is less than 0.01 eV. Using the same FNO threshold, we observe a speedup of 9 times compared to the conventional SA-DSRG implementation for nickel carbonyl with a quadruple-ζ basis set. The FNO approach enables nonperturbative SA-DSRG computations on chloroiron corrole [FeCl(C19H11N4)] with more than 1000 basis functions, surpassing the current limit of a conventional implementation.

Glass transition and crystallization of Se95Te5 chalcogenide glassy semiconductor

The study is dedicated to the investigation of thermo-physical characteristics of Se95Te5 chalcogenide glassy semiconductor during its glass formation and crystallization processes, employing various scanning rates of 5, 10, 15 and 20 K/min in non-isothermal modes through DSC measurement. Analysis of the structural relaxation kinetics involves the Kissinger’s, Augis and Bennett's, as well as Matusita’s approaches. Experimental data yield contains the determination of crucial parameters such as glass transition (𝑇𝑇𝑔𝑔), crystallization(𝑇𝑇𝑐𝑐), and melting temperatures alongside factors like reduced temperature of glass transition (𝑇𝑇𝑟𝑟𝑟𝑟), Hruby’s parameter (𝐾𝐾𝑔𝑔𝑔𝑔), fragility index (𝐹𝐹𝑖𝑖), Avrami exponents (n, m), glass transition (140.24 kJ/mol) and crystallization (Ec = 95.11 kJ/mol) energies, respectively. The results confirm that Se95Te5 chalcogenide system as an efficient glass former. Matusita’s method reveals that the crystallization mechanism (n = 2.51, m = 1.9) corresponds to volumetric nucleation with two-dimensional growth.

Tailored Phototherapy Agent by Infection Site In Situ Activated Against Methicillin-Resistant S. aureus.

Phototherapy, including photodynamic therapy (PDT) and photothermal therapy (PTT), is a promising treatment approach for multidrug resistant infections. PDT/PTT combination therapy can more efficiently eliminate pathogens without drug resistance. The key to improve the efficacy of photochemotherapy is the utilization efficiency of non-radiation energy of phototherapy agents. Herein, a facile phototherapy molecule (SCy-Le) with the enhancement of non-radiative energy transfer is designed by an acid stimulation under a single laser. Introduction of the protonated receptor into SCy-Le results in a distorted intramolecular charge in the infected acidic microenvironment, pH ≈ 5.5, which in turn, enhances light capture, reduces the singlet-triplet transition energies (ΔES1-T1), promotes electron system crossing, enhances capacity of reactive oxygen speciesgeneration, and causes a significant increase in temperature by improving vibrational relaxation. SCy-Le shows more than 99% bacterial killing rate against both methicillin-resistant Staphylococcus aureus and its biofilms in vitro and causes bacteria-induced wound healing in mice. This work will provide a new perspective for the design of phototherapy agents, and the emerging photochemotherapy will be a promising approach to combat the problem of antibiotic resistance.

Experimental study of the vacuum arc motion-diffuse transition in cup-shaped transverse magnetic field contacts

The arc in transverse magnetic field (TMF) contacts transitions to diffusion mode before current zero, affecting arc morphology and motion. TMF-generated force competes with local overheating's stagnation effect, impacting contact surface ablation. Cup-shaped TMF contacts exhibit slow, fast, and unstable transitions. Arc voltage declines gently, rapidly, or in repeated steps. Peak current, contact diameter, contact piece structure, and iron core influence transition characteristics. Transition energy increases linearly with peak current. Larger contact diameter and iron cores make transition constant earlier and transition current higher. Compared to circular contacts, annular contacts delay transition constant and widen transition current range. Scanning electron microscope (SEM) images showed that the ablation cathode surfaces exhibited five morphologies: melting pit, periphery, lamellar, particle, and pore. Energy dispersive spectrum (EDS) analyses show that the periphery has a higher Cu content than the interior, suggesting less Cu loss during fracture and less droplet splashing. The peripheral Cu content is comparable between the two contacts, 62.94 % vs. 62.37 %. However, the interior Cu content of contact NO.4 is higher than NO.6 at 60.54 % vs. 56.26 %. This indicates that the difference in the effect of fast and slow transitions on the cathode surface activity is mainly in the interior region.

The excitation energies and hyperfine structures for 2l, 3l states in lithiumlike ions

Combining the multi-configuration Dirac–Hartree–Fock method and the model-quantum electrodynamics (QED) approach, the wave functions, transition energies and hyperfine structure constants for 2l, 3l states in Li-like Ne7+, Mg9+, Al10+, P12+, Ar15+ and Ca17+ ions are calculated. The effects of electron correlation, Breit interactions, nuclear recoil and QED effects are analyzed in detail. We find that the contribution of the non-diagonal elements of the self-energy is significant for the 2p1/2→2s1/2 and 2p3/2→2s1/2 transitions. However, for the 3l→2s1/2 transitions, the contribution of non-diagonal elements is small. The accuracy of the currently calculated hyperfine structure constants is expected to be within 1%.

Foreign Investments and Energy Transition in the Netherlands

Affordability, competitiveness, security of supply, and sustainability are among the goals set for the field of the energy transition for 2030 through 2050. In order to meet these goals, the energy sector of the European Union (EU) will require a continuous inflow of capital, particularly Foreign Direct Investment (FDI). Unfortunately, FDI has raised severe national security concerns in EU Member States, leading to the need to adopt and subsequently revisit the FDI screening framework on the EU level. On a domestic level, several EU Member States, such as the Netherlands, have either strengthened or are considering strengthening their screening mechanisms. States have been screening FDI on national security grounds for decades, but the scope of new mechanisms has dramatically expanded to cover more sectors, transactions, and types of investors. In particular, FDIs that affect energy infrastructure, supply of energy, raw materials, dual-use items, and critical technologies necessary for the energy transition should be subjected to more rigid scrutiny. These regulatory and policy developments might hinder the flow of investments into the energy sector and the advancement of new technologies and thus have implications for the prospects and speed of the energy transition in Europe. This Article will discuss the overarching question of how states can organize their investment screening mechanisms in a way that balances their national security interests against the need for free flow of FDI to stimulate development of technologies that accelerate the energy transition. This includes a case study of the FDI policy of the Netherlands, one of the major destinations of global FDI. This Article initially distills the principles necessary to balancing competing security and economic interests of host states in the investment law context. Based on such principles, it further examines the extent to which existing regulatory mechanisms in the Netherlands are adequate in addressing security concerns posed by FDI while continuing to attract investments in the energy sector and related technologies. Specifically, this Article aims to identify trends in investment screening in the Netherlands, reflect on their coherence with overarching EU investment policy objectives and the multilateral guidance on a good policy design, and discuss the potential implications of recent regulatory developments for the future of the energy transition in Europe. More broadly, this Article contextualizes the case of the Netherlands within the global movement of tightening control over FDI and explores the relationship between the investment policy of a State, on the one hand, and its objectives to combat climate change and safeguard energy security, on the other.

Electronic structure and optical spectral analysis of the MnO42- anion with consideration of site and Jahn-Teller distortion.

The ground state of 3d1 MnO42- was studied by density functional theory (DFT) and complete active space self-consistent field (CASSCF) methods in terms of a variety of molecular point group structures to ascertain the site and Jahn-Teller (JT) distortion effect. Modeling results from UB3LYP/6-31+G(d) calculations with natural bond orbital analysis show the four Mn-O bonds are coordinate covalent. The one-electron matrix elements from CASSCF(AILFT) (abinitio ligand field theory) with a second order perturbation treatment were used to calculate the parameters of the angular overlap model. These allowed the calculation of JT stabilization energies and first and second order JT coupling constants for MnO42- with C2v and D2d symmetry. Absorption spectra and excited state transition energies were calculated assuming the lattice distorted geometry was C2v with time-dependent DFT (TDDFT) using the unrestricted coulomb-attenuating UCAM-B3LYP density functional and with the spin-adapted spin-flip DFT using the UBH&HLYP density functional, both with the AUG-CC-PVTZ basis set. The mean absolute deviation of the calculations from experimental excited states for the ligand field and ligand-to-metal charge transfer (LMCT) bands was better than 0.1eV. Several new assignments for LMCT excited states were made on the basis of the TDDFT excitation results.

Study on An Interaction between Titan Yellow and Orange S Indicators in Water and Ethanol by using Spectroscopy Technique

Charge transfer complex (CTC) of Orange S (donor) and Titan Yellow (acceptor) has been studied in ethanol, and water solvents at room temperature (20°C) using absorption spectrophotometer. The results indicate that formation of CTC in high polar solvent is high. The stoichiometry of the complex was found to be 1:1 ratio by straight-line method between donor and acceptor with maximum absorption bands and present of isosbestic point suggest this fact. The data are discussed in terms of formation constant (KCT), molar extinction coefficient (εCT), standard free energy (ΔGo), transition energy (ECT), and ionization potential (IP). The formation constant (KCT) for the complex was shown to be dependent upon the polarity of solvents that were used. Electronic absorption spectra, which indicate the CT interaction, associated with proton migration from the acceptor to the donor followed by hydrogen bonding.

Confined-Coordination Induced Intergrowth of Metal-Organic Frameworks into Precise Molecular Sieving Membranes.

Metal-organic framework (MOF) membranes with rich functionality and tunable pore system are promising for precise molecular separation; however, it remains a challenge to develop defect-free high-connectivity MOF membrane with high water stability owing to uncontrollable nucleation and growth rate during fabrication process. Herein, we report on a confined-coordination induced intergrowth strategy to fabricate lattice-defect-free Zr-MOF membrane towards precise molecular separation. The confined-coordination space properties (size and shape) and environment (water or DMF) were regulated to slow down the coordination reaction rate via controlling the counter-diffusion of MOF precursors (metal cluster and ligand), thereby inter-growing MOF crystals into integrated membrane. The resulting Zr-MOF membrane with angstrom-sized lattice apertures exhibits excellent separation performance both for gas separation and water desalination process. It was achieved H2 permeance of ~1200 GPU and H2/CO2 selectivity of ~67; water permeance of ~8 L ⋅ m-2 ⋅ h-1 ⋅ bar-1 and MgCl2 rejection of ~95 %, which are one to two orders of magnitude higher than those of state-of-the-art membranes. The molecular transport mechanism related to size-sieving effect and transition energy barrier differential of molecules and ions was revealed by density functional theory calculations. Our work provides a facile approach and fundamental insights towards developing precise molecular sieving membranes.

Confined‐Coordination Induced Intergrowth of Metal–Organic Frameworks into Precise Molecular Sieving Membranes

AbstractMetal–organic framework (MOF) membranes with rich functionality and tunable pore system are promising for precise molecular separation; however, it remains a challenge to develop defect‐free high‐connectivity MOF membrane with high water stability owing to uncontrollable nucleation and growth rate during fabrication process. Herein, we report on a confined‐coordination induced intergrowth strategy to fabricate lattice‐defect‐free Zr‐MOF membrane towards precise molecular separation. The confined‐coordination space properties (size and shape) and environment (water or DMF) were regulated to slow down the coordination reaction rate via controlling the counter‐diffusion of MOF precursors (metal cluster and ligand), thereby inter‐growing MOF crystals into integrated membrane. The resulting Zr‐MOF membrane with angstrom‐sized lattice apertures exhibits excellent separation performance both for gas separation and water desalination process. It was achieved H2 permeance of ~1200 GPU and H2/CO2 selectivity of ~67; water permeance of ~8 L ⋅ m−2 ⋅ h−1 ⋅ bar−1 and MgCl2 rejection of ~95 %, which are one to two orders of magnitude higher than those of state‐of‐the‐art membranes. The molecular transport mechanism related to size‐sieving effect and transition energy barrier differential of molecules and ions was revealed by density functional theory calculations. Our work provides a facile approach and fundamental insights towards developing precise molecular sieving membranes.

Analysis of volatiles from the thermal decomposition of Amadori rearrangement products in the cysteine-glucose Maillard reaction and density functional theory study

The Amadori rearrangement products are an important flavor precursor in the Maillard reaction. Its thermal decomposition products usually contribute good flavors in foods. Therefore, investigating the thermal breakdown of Amadori products is significant for understanding the flavor forming mechanism in the Maillard reaction. In this study, volatiles from thermal decomposition of Amadori products in cysteine and glucose Maillard reaction was investigated by a thermal desorption cryo-trapping system combined with gas chromatography-mass spectrometry (GC-MS). A total of 60 volatiles were detected and identified. Meanwhile, the forming mechanism of 2-methylthiophene, a major decomposition product, was also investigated by using density functional theory. Seventeen reactions, 12 transition states, energy barrier and rate constant of each reaction were finally obtained. Results reveal that it is more likely for Amadori products of cysteine and glucose to undergo decomposition under neutral or weakly alkaline conditions.

Dual-Energy-Barrier Stable Superhydrophobic Structures for Long Icing Delay.

Using superhydrophobic surfaces (SHSs) with the water-repellent Cassie-Baxter (CB) state is widely acknowledged as an effective approach for anti-icing performances. Nonetheless, the CB state is susceptible to diverse physical phenomena (e.g., vapor condensation, gas contraction, etc.) at low temperatures, resulting in the transition to the sticky Wenzel state and the loss of anti-icing capabilities. SHSs with various micronanostructures have been empirically examined for enhancing the CB stability; however, the energy barrier transits from the metastable CB state to the stable Wenzel state and thus the CB stability enhancement is currently not enough to guarantee a well and appliable anti-icing performance at low temperatures. Here, we proposed a dual-energy-barrier design strategy on superhydrophobic micronanostructures. Rather than the typical single energy barrier of the conventional CB-to-Wenzel transition, we introduced two CB states (i.e., CB I and CB II), where the state transition needed to go through CB I and CB II then to Wenzel state, thus significantly improving the entire CB stability. We applied ultrafast laser to fabricate this dual-energy-barrier micronanostructures, established a theoretical framework, and performed a series of experiments. The anti-icing performances were exhibited with long delay icing times (over 27,000 s) and low ice-adhesion strengths (0.9 kPa). The kinetic mechanism underpinning the enhanced CB anti-icing stability was elucidated and attributed to the preferential liquid pinning in the shallow closed structures, enabling the higher CB-Wenzel transition energy barrier to sustain the CB state. Comprehensive durability tests further corroborated the potentials of the designed dual-energy-barrier structures for anti-icing applications.

ENHANCING BIOAVAILABILITY OF RESVERATROL THROUGH COMPLEXATION WITH π-ACCEPTORS: A SPECTROSCOPIC INVESTIGATION

Polyphenols, including the highly effective resveratrol, have garnered attention due to their potential as drug candidates for COVID-19 prevention and treatment, as well as their diverse biological activities. However, clinical application is hindered by limited bioavailability. To address this, complexation of resveratrol (RES) with electron-accepting compounds, such as TCNE and DDQ, was investigated. A spectroscopic and thermodynamic study of these charge transfer complexes was conducted in methanol and ethanol using UV-visible spectrophotometry. The composition of the charge transfer complexes (CTC) were determined using molar ratio method and Job's continuous variation method. Benesi-Hildbrand equation was used to calculate the formation constants KCT and the molar extinction coefficient ɛCT of the formed complexes. Thermodynamic parameters (∆G°), (∆H°), (∆S°) and other physical factors, transition energy (ECT), ionization potential (IP), resonance energy (RN), oscillator strength (ƒ) and dipole moment (μ) were determined too.Solid CTC were characterized by FT-IR and NMR spectroscopy. CTC formed in the reaction of resveratrol with both π -acceptors have high formation constants KCT indicating the high stability of these complexes. The solvent nature was identified as a factor influencing KCT values. Specifically, the KCT values for [RES-DDQ] CTC formed in ethanol surpassed those of the same complex formed in methanol. Conversely, the KCT values of [RES-TCNE] CTC formed in methanol were higher than those of the same complex formed in ethanol.This research offers insights into enhancing the properties of resveratrol through charge transfer complex formation, paving the way for potential applications in anticancer therapeutics.

Does the transition to low-carbon energy alleviate urban-rural energy inequality? The case of China

This paper aims to investigate whether China can reduce urban-rural energy inequality during its transition to low-carbon energy. Using data from 30 Chinese provinces between 2006 and 2019, we employ the system generalized method of moments (SYS-GMM) to investigate the correlation between low-carbon energy transition (LET) and urban-rural energy inequality. Furthermore, to investigate the mechanism, this study also considers energy service accessibility and industrial structure upgrading. The results of the study show that the degree of LET in China is increasing but with uneven spatial distribution. Moreover, LET is effective in reducing urban-rural energy inequality in China. Specifically, 1 % increase in LET corresponds to 0.045 % reduction in the urban-rural energy inequality index. Additionally, energy service accessibility and industrial structure upgrading are identified as effective channels for LET to mitigate urban-rural energy inequality. Furthermore, our study demonstrates that the alleviating impact of LET on energy inequality is more significant in regions where LET and urban-rural energy inequality levels are high. Drawing on our research results, we suggest policy recommendations to encourage the adoption of low-carbon energy sources and diminish urban-rural energy inequality.

Phase transformation behavior and shape memory effect of nickel-titanium shape memory alloy using the magnetic field assisted wire electrical discharge machining

Nickel-titanium shape memory alloy (NiTi-SMA) can restore its original shape after deformation, making it show great application in the fields of biomedicine, aerospace, etc. The wire electrical discharge machining (WEDM) has the advantage of machining micro and complex structures, which can greatly promote the application of NiTi-SMA. However, there are issues such as heat affected layer (HAL) on the surface of WEDM, which can affect the functionality of NiTi-SMA. Therefore, when using WEDM to NiTi-SMA, more attention should be paid to the functional changes after machining. This article primarily examine is the impact of peak current and pulse on time on the phase transformation behavior, shape memory effect, and mechanical properties of NiTi-SMA during WEDM, and introduces into the magnetic field assisted (MFA) process to improve the machining performance of NiTi-SMA. The results indicate that the HAL formed on the surface of NiTi-SMA is primarily composed of the irreversible phase transformation of B2 austenite. This layer induces a hardening effect, resulting in an increase in the phase transition temperature and a decrease in the phase transition energy (∆HM-A), as a result, the martensitic phase transformation behavior is suppressed. When the peak current and pulse on time increase, the surface quality of the NiTi-SMA processed decreases. The thickness of the HAL and microhardness increase, causing an increase in the phase transition temperature of the NiTi-SMA processed samples. Additionally, the transformation energy ∆HM-A, shape recovery rate, and mechanical properties decrease, and after recovery, more surface cracks appear and show larger extensions. MFA-WEDM can improve the surface quality of NiTi-SMA processing, reduce the thickness of the HAL, and effectively enhance the phase transformation temperature and energy ∆HM-A of the NiTi-SMA processed samples. With a magnetic field strength of 0.45T, the tensile shape recovery rates of 98%, 94.4%, and 91.0% were achieved at 2%, 5%, and 8% strain, respectively. This represents an improvement of 8.9% compared to the maximum shape recovery rate with conventional WEDM. At the same time, it also inhibits the generation and propagation of surface cracks after deformation recovery. Additionally, MFA-WEDM improves the mechanical properties of NiTi-SMA, and reduces the thickness of the brittle fracture region by 49.7% compared to conventional WEDM. Therefore, MFA-WEDM can effectively enhance the shape memory effect of NiTi-SMA. However, it is important to avoid excessive peak currents and pulse on time to achieve optimal shape memory functionality.

Efficient removal of bisphenol a from water using a novel organic–inorganic hybrid heterojunction

Organic-inorganic hybrid heterojunctions have the ability to efficiently remove trace pollutants from water due to efficient photosensitivity. In this work, an organic–inorganic hybrid S-scheme heterojunction photosensitizer (RCP-BW) was successfully fabricated by growing cross-linked β-CD/riboflavin copolymer on the surface of bismuth tungstate (Bi2WO6). The fabrication of the copolymer retains the photosensitivity of riboflavin and the confinement effect of β-CD and forms an internal electric field with Bi2WO6 to enhance the photoelectron transport ability. Photogenerated electrons are transferred and stacked from Bi2WO6 to β-CD/riboflavin copolymers, which greatly enhances the ability of organic copolymers to reduce oxygen and produce superoxide radicals. We combined electrochemistry, free radical chemistry and DFT to study the photoelectron migration mechanism and photocatalytic performance enhancement mechanism in S-scheme heterojunctions. The pseudo-first-order reaction kinetic constant (kRCP-BW = 0.081 min−1) for BPA degradation was four times that of unmodified BW (kBW = 0.020 min−1). β-CD regulates the band structure of riboflavin to match with Bi2WO6, and utilizes charged contaminants and intermediate degradation products to promote the production of reactive oxygen species through interface electron transfer and excited state transition energy transfer. This work provides theoretical support and technical means for photocatalytic oxidation technology to control endocrine disruptors.