Entropy Research Articles

Sustainable synthesis and dual adsorption of methyl orange and cadmium ions using biogenic silica-based fibrous silica functionalized with crown ether ionic liquid

In pursuit of sustainable nanomaterial production, this study presents a novel biogenic fibrous silica sphere functionalized with a crown ether ionic liquid for advanced dual-adsorption of methyl orange and Cd(II) from aqueous solution. Sorghum waste serves as the silica source in the adsorbent preparation process, ensuring an eco-friendly approach. The benzo-15-crown-5 ionic liquid is coupled to thiol-functionalized fibrous silica spheres through an efficient thiol-ene click reaction. Under constant conditions (temperature: 298 K, solution volume = 50 mL, adsorbent dosage = 5 mg, pH = 7, shaking speed = 200 rpm), the synthesized material demonstrates maximum adsorption capacities of 507.1 mg g−1 and 306.3 mg g−1 for methyl orange and Cd(II), respectively, according to the Langmuir model. Thermodynamic investigations reveal exothermic adsorption for methyl orange with an enthalpy change of −77.49 KJ mol−1, while endothermic adsorption is observed for Cd(II) with an enthalpy of +24.10 KJ mol−1. The entropy change of adsorption is −0.153 KJ mol−1 K−1 for methyl orange, indicating a more ordered state, and + 0.192 KJ mol−1 K−1 for Cd(II), suggesting increased disorder. The change in Gibbs free energy ranges from −32.66 to −29.60 KJ mol−1 for methyl orange and −32.29 to −35.99 KJ mol−1 for Cd(II), demonstrating that both adsorption processes are spontaneous. These results indicate that the adsorbent has potential as a dual-adsorption material for water remediation applications.

Ab initio calculations of high-entropy clusters for oxygen reduction and evolution as well as CO2 reduction reactions

This study introduces a design concept for a high-entropy cluster (HEC) comprising of Fe, Co, Ni, Cu, and Rh metals supported on nitrogen-doped graphene. Five different configurations including CoNiCuRh@FeN4, FeNiCuRh@CoN4, FeCoCuRh@NiN4, FeCoNiRh@CuN4, as well as; FeCoNiCu@RhN4 with the mixing entropy change of ΔSmix = 0.14 meV/K were considered. The positive dissociation potential and negative formation energy suggested the electrochemical and thermodynamic stabilities of these materials. According to density functional theory (DFT + U) calculations, the CoNiCuRh@FeN4 catalyst led to the overpotentials of 0.37 VRHE, 0.37 VRHE, and 0.24 VRHE for the oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and CO2 reduction reaction (CO2RR) towards CO production, respectively. It was determined that, FeN4 acted as an active site, while CoNiCuRh-HEC behaved as the modulator. Also, FeNiCuRh@CoN4 catalyst led to the CO2RR overpotential of 0.35 VRHE towards CH3OH formation where CoN4 acted as the active site, and FeNiCuRh-HEC species acted as the modulator surpassing the activity of single-atom catalysts (SAC). Moreover, the density of states (DOS) and charge transfer analyses suggested that, the presence of a high-entropy cluster may enhance the charge transfer and stabilize the reaction intermediates, toward selective methanol formation. Therefore, a DFT-based strategy to design a high-entropy cluster was developed through electrochemistry and beyond.

Rational design of MnCoGe alloys for enhanced magnetocaloric performance and reduced thermal hysteresis

MnCoGe alloys are widely recognized as an important family of rare-earth-free magnetocaloric materials by engineering its magnetostructural coupling for giant entropy changes. However, its practicability for magnetic refrigeration is largely hindered by the large thermal hysteresis. In this work, we show that the co-doped MnCoGe compound, namely Mn0.95Cu0.03CoGe with 2 both mol% Mn vacancies and 3 mol% Cu-doping for Mn, displays a maximum entropy change of 29.0 J kg−1K−1 at 295 K under a magnetic field of 5 T, together with a relative cooling power as high as 314.5 J kg−1 and a record low thermal hysteresis of 16 K. The co-doping strategy in MnCoGe finely tunes the structural transition temperature within the range of Curie temperature window, leading to a strong magnetostructural coupling and giant magnetocaloric effect. Meanwhile, Mn-deficiency and Cu-doping considerably reduce the energy difference between martensitic and austenitic MnCoGe, rendering a minimal thermal hysteresis. Our co-doped MnCoGe alloys are robust candidates for near-room-temperature magnetic refrigeration.

Deciphering the Entropy-Driven Host-Guest Interactions within Single Covalent Organic Frameworks for Trapping of 131I.

By combining dark-field optical microscopy with an in situ thermochemical aqueous solution system, we report a single-particle imaging strategy to investigate the host-guest interactions between covalent organic framework-300 (COF-300) as a representative COF host and a series of linear-chain fatty amines. The thermodynamic parameters, such as dissociation constant, Gibbs free energy changes, enthalpy changes, and entropy changes for the binding events within COF-300 are quantified. Correlation between the hydrophobicity of various amines and other data suggests that the mechanism of the host-guest bindings arises from the entropy-driven noncovalent interactions such as hydrogen bonds and van der Waals forces. These mechanistic insights allow for the rational design and preparation of COF-300-encapsulated n-octylamine with enhanced trapping performance of radioactive 131I-. This study not only provides thermodynamic insights into the host-guest interactions within the COF framework but also establishes a structure-property relationship between fatty amines and energetic magnitude information.

Kinetic origin of hysteresis and the strongly enhanced reversible barocaloric effect by regulating the atomic coordination environment

Hysteresis is an inherent property of first-order transition materials that poses challenges for solid-state refrigeration applications. Extensive research has been conducted, but the intrinsic origins of hysteresis remain poorly understood. Here, we report a study of the kinetic origin of hysteresis and the enhanced barocaloric effect (BCE) in MnCoGe-based alloys with ~2% nonmagnetic In atoms. First-principles calculations demonstrate that substituting In atoms at Ge sites rather than Co sites results in a lower energy barrier, indicating a narrower hysteresis for the former. Combining neutron powder diffraction (NPD) with magnetic and calorimetric measurements completely verified the theoretical prediction. Electron local function (ELF) calculations further reveal the atomic coordination origin of regulated hysteresis due to weaker Co–Ge bonds when In atoms replace Ge, which is opposite to Co sites. Moreover, we experimentally investigate the BCE and find that although MnCo(Ge0.98In0.02) has a lower barocaloric entropy change ΔSP than does Mn(Co0.98In0.02)Ge, the reversible ΔSrev of the former is advantageous owing to a smaller hysteresis. The maximum ΔSrev of MnCo(Ge0.98In0.02) is 1.7 times greater than that of Mn(Co0.98In0.02)Ge. These results reveal the atomic-scale mechanism regulating hysteresis and provide insights into tailoring the functional properties of novel caloric refrigeration materials.

A Computational Study of Heteroatom Analogues of Selenoxide and Selenone syn Eliminations.

Selenoxide syn elimination is a widely used method for the synthesis of alkenes because it proceeds under exceptionally mild conditions, typically with excellent regio- and stereoselectivity. Surprisingly, hetero-selenoxide eliminations, where one or both olefinic carbon atoms are replaced with heteroatoms, have been little investigated, and their selenonyl counterparts even less so. A variety of such reactions, where the heteroatoms included combinations of O, N and S, as well as C, were investigated computationally. Selenoxides typically have lower activation energies and are slightly endothermic, while the corresponding selenones display higher activation energies and are exothermic in the gas state. The results are consistent with concerted, five-centre processes, leading to the formation of dioxygen, aldehydes, diazenes and imines from seleninyl or selenonyl peroxides, esters, hydrazines and amines, respectively. The more acidic selenenyl hydrodisulfide analogue undergoes proton transfer to the basic selenoxide oxygen atom instead of concerted elimination, resulting in the formation of a zwitterion. However, the formation of the corresponding selenonyl zwitterion is disfavoured compared to concerted syn elimination. The effects of solvents were also computed along with changes in enthalpy, entropy and free energy. Solvent effects were variable, while free energy calculations indicated overall ΔG values ranging between 3.60 and -32.12 kcal mol-1 for the syn eliminations of methyl methanethioseleninate and methaneperoxyselenonic acid, respectively. These computations suggest that the olefin-forming selenoxide syn elimination may be more general than currently understood and that replacement of the two carbon atoms with heteroatoms can lead to viable processes.

A thermodynamic framework for nonequilibrium self-assembly and force morphology tradeoffs in branched actin networks.

Branched actin networks are involved in a variety of cellular processes, most notably the formation of lamellipodia in the leading edge of the cell. These systems adapt to varying loads through force dependent assembly rates that allow the network density and material properties to be modulated. Recent experimental work has described growth and force feedback mechanisms in these systems. Here, we consider the role played by energy dissipation in determining the kind of growth-force-morphology curves obtained in experiments. We construct a minimal model of the branched actin network self assembly process incorporating some of the established mechanisms. Our minimal analytically tractable model is able to reproduce experimental trends in density and growth rate. Further, we show how these trends depend crucially on entropy dissipation and change quantitatively if the entropy dissipation is parametrically set to values corresponding to a quasistatic state. Finally, we also identify the potential energy costs of adaptive behavior by branched actin networks, using insights from our minimal models. We suggest that the dissipative cost in the system beyond what is necessary to move the load may be necessary to maintain an adaptive steady state. Our results hence show how constraints from stochastic thermodynamics and non-equilibrium thermodynamics may bound or constrain the structures that result in such force generating processes.

Optimising Nanoparticle Dispersion Time for Enhanced Thermomechanical Properties in DGEBA-Based Shape Memory Polymer Composites

Shape-memory polymers (SMPs) are smart materials that can change shape upon an external stimulus. This phenomenon is called the shape memory effect (SME), which is caused by entropy change due to rapid molecular motion in the polymer segments. Due to the inherently weak thermomechanical properties, use of SMPs is limited in many engineering applications. Therefore, SMPs are often reinforced with fibres and nanoparticles (NPs). NPs offered greater flexibility due to their superior physical, chemical, electrical, mechanical, and thermal properties. However, the homogeneous distribution of NPs is crucial for composition’s stability and enhancement of the base material’s properties. Among the different techniques used for dispersing NPs, ultrasonic irradiation has shown excellent emulsifying and crushing performance. The sonication process is essential for mitigating agglomerates; however, prolonged sonication time probably increases epoxy temperature, micro-bubbles, cavitation, breaking apart molecules and finally degrading the epoxy resin performances. This paper provides critical insight of nanoparticle dispersion into diglycidyl ether of bisphenol A epoxies (DGEBA). DGEBA epoxy resin was added to TiO2 NPs and sonicated for 60 min with 5 min intervals while the temperature of epoxy was maintained below 60oC by using a water cooling throughout the sonication process. The process parameters such as amplitude, mode, epoxy volume and the weight percentage of NPs were kept constant. After each sonication step, Fourier-transform infrared spectroscopy (FTIR) was performed using Thermo Scientific™ and analysed through OMNIC™ Professional quantitation software. In accordance with FTIR results, until 30 min of the sonication, DGEBA resin was not degraded. In order to confirm the performances and the reinforcing effect of NPs, thermo-mechanical and shape memory properties were compared with the neat specimen. The outcomes of this research have suggested quick guidance to find optimum NP dispersion time for DGEBA resins, which has been hardly studied before.

Giant magnetocaloric effect of Ni-Co-Mn-Ti all-d Heusler alloys in high magnetic fields

Ni-Co-Mn-Ti all-d Heusler alloys are attracting considerable attention for solid-state caloric cooling applications due to their promising combination of excellent caloric and mechanical properties. Here, we report on the maximum attainable magnetocaloric effect in Ni37Co13Mn34.5Ti15.5, which shows a first-order magnetostructural martensitic transformation around room temperature. Heat capacity measurements reveal a giant transition entropy change of 43.5J(kgK)−1 and are utilized to estimate the magnetocaloric effect as well as the magnetic fields required to saturate it in isothermal and adiabatic conditions. Confirming the results based on this approach, we achieve maximum isothermal entropy changes and directly measured adiabatic temperature changes of 37.8J(kgK)−1 and −20.2K, respectively. Thus, the herein reported maximum attainable magnetocaloric effect outperforms classical Ni-Mn-based Heusler alloys, such as Ni(-Co)-Mn-In. Especially the saturated adiabatic temperature change surpasses all previously published values of magnetic field-induced first-order phase transitions measured around room temperature in pulsed magnetic fields in recent years. Thereby, we demonstrate that Ni(-Co)-Mn-Ti Heusler alloys are particularly suitable for the application of sufficiently large external stimuli to fully induce the phase transition and exploit their intrinsically large caloric effect.

Characterization and utilization of apple peel and grape stems extract constituents as green restraints for aluminum dissolution

Different flavone extracts from apple peel and aldehydes from grape stems were investigated as restraints of the anodic aluminum dissolution procedure in 60% H3PO4:40% H2SO4. The potential-limiting current correlation for Al anode was assessed and associated with regularly improving apple peel and grape stems extract concentration (100 to 1000 ppm range). The limiting current reduces whereas retardation effectiveness (%) increases as the concentrations of apple peel and grape stems extract rise. Apple peel/grape stems mixture extract is pondered to have the most retardation impact. Apple peel and grape stems extract retardation mechanism depends on the adsorption manner at the aluminum metal, which was confirmed via scanning electron microscopy (SEM) and UV-VIS-NIR spectra which reflect that elevated extract concentration (1000 ppm) have a hopeful and positive impact on the Al surface quality. The activation energy and activation constraints (changes in enthalpy, entropy, and Gibbs free energy) were established, and suggestions for powerful interaction between the additives and the aluminum surface were conveyed. The extract items were inspected via Fourier transform infrared spectroscopy and Gc-mass. The apple peel and grape stems extract establish perspective as a natural electro-polishing green restraint. The weight loss data obtained is in excellent conformity with the result obtained by electrochemical measurements. The synergistic influence between apple peel/grape stems (S = 1.64–1.83 ) is noticeable. The lowest Ra and PV estimates are recorded via an apple peel /grape stems mixture, which achieves the greatest reflectance estimate and retardation effectiveness. This is recognized high active site number for apple peel /grape stems mixture extract.

Misshaped boundary classifier model for license plate detection in haze weather using entropy CNN

Weather that creates haze can cover up car license plates, creating warped lines that make it difficult to see and identify them. This paper suggests a novel Primitive Boundary Classifier Model (PBCM) that uses the unique properties of bright and dark boundaries to solve this problem. Iteratively extracting characteristics from the input image, the PBCM draws volatile borders and ends linearity at particular pixel positions. To detect irregular boundaries in the hidden layers through changes in entropy and regularity terminations, this procedure is combined with linear entropy learning, which is accomplished by altering a convolutional neural network. Identifying the license plate area and its related embedding is possible by finding these terminating border pixel locations. The model evaluates its performance during validation by considering similarity and false rate metrics. The comparative analysis, this model improves the 7.34% detection precision with 15.98% high similarity and 8.95% less false rate for the maximum epochs performance ratio of 90.1% and error rate of 11.2%.

Approach Based on the Ordered Fuzzy Decision Making System Dedicated to Supplier Evaluation in Supply Chain Management.

The selection of suppliers represents a pivotal aspect of supply chain management and has a considerable impact on the success and competitiveness of the organization in question. The selection of a suitable supplier is a multi-criteria decision making (MCDM) problem based on a number of qualitative, quantitative, and even conflicting criteria. The aim of this paper is to propose a novel MCDM approach dedicated to the supplier evaluation problem using an ordered fuzzy decision making system. This study uses a fuzzy inference system based on IF-THEN rules with ordered fuzzy numbers (OFNs). The approach employs the concept of OFNs to account for potential uncertainty and subjectivity in the decision making process, and it also takes into account the trends of changes in assessment values and entropy in the final supplier evaluation. This paper's principal contribution is the development of a knowledge base and the demonstration of its application in an ordered fuzzy expert system for multi-criteria supplier evaluation in a dynamic and uncertain environment. The proposed system takes into account the dynamic changes in the value of assessment parameters in the overall supplier assessment, allowing for the differentiation of suppliers based on current and historical data. The utilization of OFNs in a fuzzy model then allows for a reduction in the complexity of the knowledge base in comparison to a classical fuzzy system and makes it more accessible to users, as it requires only basic arithmetic operations in the inference process. This paper presents a comprehensive framework for the assessment of suppliers against a range of criteria, including local hiring, completeness, and defect factors. Furthermore, the potential to integrate sustainability and ESG (environmental, social, and corporate governance) criteria in the assessment process adds value to the decision making framework by adapting to current trends in supply chain management.

Device Model for a Solid‐State Barocaloric Refrigerator

Solid‐state refrigeration represents a promising alternative to vapor compression cooling systems. Solid‐state devices based on magnetocaloric, electrocaloric, and elastocaloric effects have demonstrated the ability to achieve high‐efficiency, reliable, and environment‐friendly refrigeration. Cooling devices based on the barocaloric (BC) effect—entropy change due to applied hydrostatic pressure, however, has not yet been realized despite the significant promise shown in material‐level studies. As a step toward demonstrating a practical cooling system, this work presents a thermodynamic and heat transfer model for a BC refrigerator The model simulates transient thermal transport within the solid refrigerant and heat exchange with hot and cold thermal reservoirs during reversed Brayton refrigeration cycle operation. The model is used to evaluate the specific cooling power (SCP) and coefficient of performance (COP) of the device comprising nitrile butadiene rubber (NBR) as a representative BC refrigerant. Experimentally validated BC properties of NBR are used to quantify the contribution of different operating parameters including cycle frequency, applied pressure, operating temperatures, and heat transfer coefficient. The results show that a BC refrigerator operating with a temperature span of 2.4 K and 0.1 GPa applied pressure can achieve an SCP of 0.024 W g−1 at 10 mHz cycle frequency and a COP as high as 5.5 at 1 mHz cycle frequency—exceeding that of conventional vapor compression refrigerators. In addition, to identify key refrigerant properties, the effect of bulk modulus, thermal expansion coefficient, heat capacity, and thermal conductivity on device performance are quantified. The results highlight the trade‐off between different material properties to maximize the BC response, while minimizing mechanical work and improving thermal transport. This work demonstrates the promise of solid‐state cooling devices based on soft BC materials and provides a framework to quantify its performance at the device‐level.

Anisotropic magnetic entropy change and magnetic critical behavior in van der Waals Fe3GaTe2

Fe3GaTe2, with intrinsic magnetism at ambient temperature and high perpendicular magnetic anisotropy, is a promising van der Waals material for 2D-materials-based spintronic devices. Herein, we report the anisotropic magnetocaloric effects and magnetic critical phenomena in Fe3GaTe2 single crystal. Owing to the large anisotropy, magnetic entropy change (−ΔSM) shows anisotropic character with −ΔSMmax of 1.67 J kg−1 K−1 along the c axis and 1.11 J kg−1 K−1 in the ab plane under field change of 5 T. The rotating ΔSM from the ab plane to the c axis reaches 0.67 J kg−1 K−1 at magnetic field of 5 T. By carefully fitting the −ΔSMmax and relative cooling power (RCP), we determine their relationships to be −ΔSMmax∝Hn (n = 0.694(1)) and RCP∝Hm (m = 1.301(3)) for the magnetic field along the c-axis. Further analysis of critical behavior near TC reveals critical exponents β = 0.41(1) at TC = 341.5(1) K, γ = 1.01(1) at TC = 341.6(3) K, and δ = 3.67(15) at TC = 340 K, indicating a three-dimensional complex magnetic exchange.

Advanced Anti-icing and Deicing Strategies for Overhead Power Transmission Lines Based on Giant Magnetocaloric Effect of La0.7Ca0.254Sr0.046MnO3.

Perovskite manganates (AMnO3) exhibit diverse structural, thermal, electrical, and magnetic properties. Their strong magnetocaloric effect (MCE) near the Curie temperature (TC) makes them ideal for magnetic-thermal anti-icing and deicing in power transmission lines. Below TC, ferromagnetic AMnO3 produces heat through multiple mechanisms, with the changing magnetic field induced by the strong AC current, causing heat through magnetic hysteresis and eddy currents, alongside the direct MCE. Above TC, no heating is generated, as MCE is unfavorable, thus preventing additional energy loss at elevated temperatures. In this work, La0.7Ca0.254Sr0.046MnO3 with TC close to 0 °C were synthesized by solid-state reaction. It is found that particle size >10 μm is beneficial for a large MCE, based on the results of particle size dependence of MCE. The resulting maximum magnetic entropy change at 277 K is 7.69 J·kg-1·K-1, and an adiabatic temperature change of 3.87 K at 277 K is achieved under 5 T. The prototype cable is fabricated using a well-established wire drawing process. A climate-simulation chamber is employed for the anti-icing and deicing experiments. The prototype cables demonstrated a strong capability for deicing and anti-icing. This simple and cost-effective prototype cable shows significant potential for mitigating the icing problem of overhead high-voltage power transmission lines.

Tuning the magnetocaloric and structural properties of La0.67Sr0.28Pr0.05Mn1–xCoxO3 refrigeration materials

Abstract The structural, magnetic and magnetocaloric properties of perovskite manganites La0.67Sr0.28Pr0.05Mn1−x Co x O3 (x = 0.05, 0.075 and 0.10) (LSPMCO) are investigated. LSPMCO crystallizes as a rhombohedral structure with R-3c space group. As the Co content increases, the cell volume expands, the Mn–O–Mn bond angle reduces and the length of the Mn–O bond increases. The samples show irregular submicron particles under a Zeiss scanning electron microscopy. The particle size becomes larger with increasing doping. The chemical composition of the samples is confirmed by x-ray photoelectron spectroscopy (XPS). The ferromagnetic (FM) to paramagnetic (PM) phase transition occurs near the Curie temperature (T C), and all transitions are second-order phase transitions (SMOPT) characterized by minimal thermal and magnetic hystereses. Critical behavior analysis indicates that the critical parameters of LSPMCO closely align with those predicted by the mean-field model. The T C declines with Co doping and reaches near room temperature (302 K) at x = 0.075. The maximum magnetic entropy change ( − Δ S M max ) at x = 0.05 is 4.27 J/kg⋅K, and the relative cooling power (RCP) peaks at 310.81 J/K. Therefore, the system holds significant potential for development as a magnetic refrigeration material, meriting further professional and objective evaluation.

The Dynamic Impact of Synthetic Dyes on the Physicochemical Parameters of Cationic and Anionic Surfactants

Introduction: The interaction of dyes (crystal violet, malachite green, and congo red) with cationic (cetrimide) and anionic surfactants (sodium dodecyl sulfate) in the aqueous medium were studied via conductometric and UV-visible spectroscopy. Method: The critical micelle concentration (CMC) of both cetrimide and SDS upsurges in all the selected dyes on increasing the temperature. Thermodynamic parameters like change in Gibb’s free energy of micellization (Δ G°m ), change in enthalpy of micellization (Δ H°m ) as well as change in entropy of micellization (Δ S°m ) were calculated by employing mass action model. Result: The Δ S°m values obtained are positive with Δ G°m and Δ H°m values being negative signified that the phenomenon of micellization is spontaneous as well as exothermic in nature. Moreover, the more negative Δ H°m in water as well as in the presence of dyes signify the presence of electrostatic forces of attraction between the oppositively charged dyes and surfactant moieties. UV-spectroscopy reveals that spectral changes occur because of the interaction of surfactants with dye molecules. Conclusion: By analyzing shifts in absorption peaks, changes in intensity, and alterations in band shape, insights into the nature of surfactant-dye complexes and their potential applications in various industries can be assessed. This understanding can help in the design and optimization of products and processes involving surfactants and dyes.

Exploring conformational changes in β-lactoglobulin (β-LG) induced by silibinin: A comprehensive analysis of polyphenol-protein interaction

This study investigates the comprehensive characterization of the interaction between β-lactoglobulin (β-LG) and Silibinin using various spectroscopic techniques. Fluorescence quenching experiments at different temperatures (298, 303, 308, and 313 K) revealed substantive interactions between β-LG and Silibinin, as indicated by a reduction in fluorescence intensity and a red shift in emission maxima. Further analysis, including Stern-Volmer quenching constants (KSV), bimolecular quenching rate constants (kq), and thermodynamic parameters demonstrated static quenching mechanism and strong binding affinities (Ka range: 0.138–1.483 × 105 M−1) between BLG-Silibinin complex. Thermodynamic study suggested positive enthalpy and entropy changes (ΔHo=43.31 kcal mol−1; ΔSo=164.33 cal mol−1 K−1), suggesting a spontaneous reaction with negative ΔGo values (-5.66 to -7.30 kcal mol−1). Forster resonance energy transfer (FRET) measurements confirmed optimal distances (r and Ro) for FRET occurrence, endorsing the static quenching mechanism. Molecular docking supported these findings, showcasing a 1:1 stoichiometric binding ratio for β-LG: Silibinin. The β-LG and Silibinin complex is primarily stabilized by hydrogen bonds and hydrophobic interactions. Molecular dynamics simulations over 200 ns highlighted stability in the β-LG-Silibinin complex, indicated by RMSD convergence, consistent RMSF values, and compactness illustrated by Rg. Conformational changes in β-LG upon Silibinin binding were further confirmed through UV-Vis absorption spectroscopy, FTIR, far-UV CD, synchronous fluorescence, and 3D fluorescence analyses. Functionally, the antioxidant capacity of β-LG increased after complexation with silibinin as quantified by DPPH assay. These results collectively depict the intricate network of interactions between Silibinin and β-LG, shedding light on the molecular details of their binding and offering insights into potential functional implications in biological contexts.

Investigation of the molecular interaction between apraclonidine, an α2-adrenergic receptor agonist, and bovine serum albumin using fluorescence and molecular docking techniques

Apraclonidine (APR) is a potent and selective α2-adrenergic receptor agonist used in the diagnosis of Horner’s Syndrome, and the residuals of APR that accumulate in tissues of animals can cause central nervous and cardiovascular systems influences in humans. Therefore, to understand the influence of APR on human health, we examined the interaction of APR with the carrier protein in plasma, bovine serum albumin (BSA). The BSA fluorescence signal was quenched due to the APU–BSA complex formation and a weak binding affinity was estimated between APR and BSA. The inclusion of fluorescence, UV–vis absorption, molecular docking, and dynamics simulation techniques employed to broadly investigate the combination of APR with BSA at typical physiological conditions. The thermodynamic results revealed that enthalpy (ΔH0) and entropy (ΔS0) changes were computed as +11.14 kJ mol−1 and +97.56 J mol−1 K−1, respectively, which represented the binding is principally entropy-driven and the hydrophobic forces acting a significant role in the reaction. Analysis of synchronous and 3-D fluorescence signals revealed microenvironmental variations close to BSA’s Trp and Tyr residues upon APR addition. Both the competitive site marker as well as molecular docking results detected that APR exhibited a stronger binding affinity towards Drug Site 2 (DS2) compared to Drug Site 1 (DS1).

Enhanced magnetocaloric effect in a frustrated spin-5/2 Ising hexagonal bipyramid

We study the thermodynamic properties of a frustrated Ising spin-5/2 hexagonal bipyramidal cluster. By employing exact enumeration, we investigate the ground-state phase diagram and the roles of thermal fluctuations and external magnetic field on the behavior of magnetization and entropy. The magnetocaloric effect of this nanosystem is also investigated by computing the isentropes in the temperature-magnetic field plane and the isothermal entropy change. The ground state exhibits magnetization plateaus at 1/4 and 1/2 of the saturation magnetization and a large degeneracy can be found at specific strengths of exchange couplings and magnetic field. The large ground-state degeneracy leads to an enhanced magnetocaloric effect manifested in the isentropic curves. More importantly, a significant reduction of temperature can be achieved by the isentropic removal of a very weak external field for a wide range of exchange couplings. Therefore, our results indicate that the frustrated spin-5/2 Ising hexagonal bipyramidal cluster is a nanostructure with potential application in efficient magnetic cooling.