Dispersion Properties Research Articles

Molecular Simulation and Impact of Solvent‐Based Analysis of 2‐Methoxy‐4‐Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy

ABSTRACTBreast cancer is a leading cause of cancer‐related morbidity and mortality among women globally. It arises from the abnormal proliferation of cells within breast tissue and can manifest in several subtypes, classified by the expression of hormone receptors. The main objective of this work is to assess the effect of solvent on 2‐methoxy‐4‐allylphenol's (2M4AP) in quantum chemical calculations and ability of 2M4AP to bind with the proteins associated with breast cancer. The non‐toxic nature of 2M4AP was initially validated through drug‐likeness studies and it complies with Lipinski's criteria. The optimization of 2M4AP structure was carried out in gas and liquid phase in DFT technique with B3LYP/6‐311++G (d, p) level. Then the electronic spectrum was calculated in TD‐DFT technique and the transition was determined to be n → σ*. The steadiness, charge dispersal and electronic properties were assessed and the band energy value was calculated to be 5.58 eV (gas) and 5.64 eV (liquid), exhibiting a stable confirmation of 2M4AP structure. Topological characteristics exhibited the intermolecular connections of 2M4AP along with electronic features. From the simulated results, the effect of solvent (water) in 2M4AP was very minimal and the structure is stable in both gas and liquid phase. Further, the docking studies, 2M4AP exhibited highest binding score of −7.3 kcal/mol with progesterone receptor, confirming the better ability of 2M4AP to react in hormone‐positive breast cancer. The Ramachandran plot confirms the stability of interacted amino acids with the ligand molecule. Thus, 2M4AP can be considered as a potent candidate for treatment of breast cancer after clinical studies.

Supramolecular Modulation for Selective Mechanochemical Iron‐Catalyzed Olefin Oxidation

AbstractThe development of a mechanochemical Fe‐catalyzed Wacker oxidation of olefins with a sustainable and benign procedure holds significant promise for industrial applications. However, navigating the intricate interactions inherent in ball‐milling conditions to fine‐tune reaction selectivity remains a formidable challenge. Herein, leveraging the dispersive and/or trapping properties of cyclodextrins, an innovative mechanochemical approach is developed through the integration of cyclodextrins into a Fe‐catalyzed system, enabling a streamlined Wacker oxidation process from simple and/or commercially available alkenes. Our efforts have yielded optimized mechanochemical conditions demonstrating exceptional reactivity and selectivity in generating a diverse array of ketone products, markedly enhancing catalytic efficiency compared to conventional batch methods. Mechanistic investigations have revealed a predominantly Markovnikov‐selective catalytic cycle, effectively minimizing undesired alcohol formation, hydrogenation, and the other competing pathways, boosting both reaction yield and selectivity.

Supramolecular Modulation for Selective Mechanochemical Iron-Catalyzed Olefin Oxidation.

The development of a mechanochemical Fe-catalyzed Wacker oxidation of olefins with a sustainable and benign procedure holds significant promise for industrial applications. However, navigating the intricate interactions inherent in ball-milling conditions to fine-tune reaction selectivity remains a formidable challenge. Herein, leveraging the dispersive and/or trapping properties of cyclodextrins, an innovative mechanochemical approach is developed through the integration of cyclodextrins into a Fe-catalyzed system, enabling a streamlined Wacker oxidation process from simple and/or commercially available alkenes. Our efforts have yielded optimized mechanochemical conditions demonstrating exceptional reactivity and selectivity in generating a diverse array of ketone products, markedly enhancing catalytic efficiency compared to conventional batch methods. Mechanistic investigations have revealed a predominantly Markovnikov-selective catalytic cycle, effectively minimizing undesired alcohol formation, hydrogenation, and the other competing pathways, boosting both reaction yield and selectivity.

Effect of ultrasonication time on the performance of carbon black water nanofluid in solar absorption

This research reveals an innovative way of finding the ultimate time of ultrasonication that offers photothermal capability across carbon black (CB) water nanofluids, a great contribution to the field of solar energy absorption and nanofluid technology. The samples were generated using a two-step procedure with varying ultrasonication periods employed, ranging from 15 to 120 minutes, in concentrations of 0.005 wt% CB nanoparticles and 0.005 wt% sodium dodecyl sulfate (SDS) surfactant. Thirty days after preparation visible observation and UV spectroscopy, scanning electron microscopy (SEM) images, and particle size distribution were used to confirm the samples’ stability. The stability properties results demonstrated the beneficial effects of ultrasonication on the dispersion properties of nanofluids. Ultrasonication of less than 30 minutes resulted in the early sedimentation of nanoparticles. According to the results, the investigated nanofluids have high photothermal conversion capability with ultrasonication time. According to the findings, 30 minutes is the “optimal” ultrasonic duration to maximize photothermal conversion efficiency.

Application of quantum graph theory to metamaterial design: Negative refraction of acoustic waveguide modes

We leverage quantum graph theory to quickly and accurately characterize acoustic metamaterials comprising networks of interconnected pipes. Anisotropic bond lengths are incorporated in the model that correspond to space-coiled acoustic structures to exhibit dispersion spectra reminiscent of hyperbolic metamaterials. We construct two metasurfaces with embedded graph structure and, motivated by the graph theory, infer and fine-tune their dispersive properties to engineer nonresonant negative refraction of acoustic surface waves at their interface. Agreement between the graph model, full-wave simulations, and experiments bolsters quantum graph theory as a new paradigm for metamaterial design. Published by the American Physical Society 2024

Comparative study on predicting turbulent kinetic energy budget using high-order upwind scheme and non-dissipative central scheme

The accurate computation of different turbulent statistics poses different requirements on numerical methods. In this paper, we investigate the capabilities of two representative numerical schemes in predicting mean velocities, Reynolds stress and budget of turbulent kinetic energy (TKE) in low Mach number flows. With concerns on numerical order of accuracy, dissipation and dispersion properties, a high-order upwind scheme with relatively good dispersion and dissipation and a second-order non-dissipative central scheme with perfect dissipation but poor dispersion are adopted for this comparative study. By carrying out a series of numerical simulations including Taylor-Green vortex, turbulent channel flow at Reτ=180\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$Re_{\ au }=180$$\\end{document} and turbulent flow over periodic hill at Reb=10595\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$Re_{b}=10595$$\\end{document}, it can be obtained that although the high-order upwind scheme lacks perfection of dissipation in high wave number range, it still demonstrates superior predictive capability compared with the second-order non-dissipative central scheme, especially with relatively coarse grids. Finally, by taking the high-order upwind scheme as a suitable selection for turbulence simulation, the turbulent flow over a 30P30N multi-element airfoil is investigated as an application study. After briefly comparing the simulated profiles and spectrum with reference experimental results as validation, the budget of TKE is analyzed to locate the dominant flow structures and regions. It is found that the production and dissipation terms behave in a “monopole” pattern in the locations with strong shears and wakes. Whereas the advection and diffusion terms show an “inward” pattern and an “outward” pattern, which indicate the spatial transport of TKE between the center of the shear layer and nearby locations.

Ultrasonic Treatment of Soybean Protein Isolate: Unveiling the Mechanisms for Gel Functional Improvement and Application in Chiba Tofu.

Soybean protein isolate (SPI) cannot meet the needs of modern food production due to various shortcomings. By change of its structural characteristics, its application in the food field may be increased. This study explored the impact of ultrasonic treatment on the structural and gelation properties of the SPI dispersions. By subjecting SPI to ultrasonic treatment at 0-800 W for 10 min, it was found that this treatment significantly reduced the particle size of SPI to 196 nm and caused an increase in its solubility, surface hydrophobicity, and sulfhydryl content as well as significant changes in the protein structure. At an optimal ultrasonic power of 200 W, SPI gels demonstrated an enhanced gelling ability, strength, and water-holding capacity, forming a more uniform and compact structure. Application in Chiba tofu showed that water retention, elasticity, and sensory quality were optimized at 200 W. The findings highlight that a sonication power of 200 W significantly improves the physicochemical and structural properties of SPI, resulting in a denser and more functional gel suitable for Chiba tofu production.

Nonlinear plane-wave expansion method for analyzing dispersion properties of piezoelectric metamaterial lattices with encapsulated resonators

Nonlinear plane-wave expansion method for analyzing dispersion properties of piezoelectric metamaterial lattices with encapsulated resonators

Chirped fiber Bragg gratings directly inscribed by a femtosecond laser in an ytterbium-doped fiber for spectrum recovery, loss compensation and effective use in a CPA scheme

Point-by-point femtosecond laser inscribed chirped Bragg gratings are good candidates for use in fiber chirped pulse amplification systems due to the high flexibility of their dispersion properties, low cost, and no length limitation. However, such gratings have two significant drawbacks: high losses and distortions of the short-wavelength part of the spectrum when operating in the normal group velocity dispersion mode. We propose a novel approach based on writing such gratings in a highly doped active fiber, which allows us to correct both shortcomings. We have also demonstrated, for the first time to our knowledge, a successful use of such gratings as stretchers in a fiber chirped pulse amplification system.

Flexibility, Dispersion Property, and Giant Sunlight Absorption of Monolayer MX2 (M = Zr, Hf; X = S, Se) and Related Janus MXY (M = Zr, Hf; X = S, Y = Se)

IVB–VIA transition metal dichalcogenides (TMDs) MX2 (M = Zr, Hf; X = S, Se) and related Janus MXY (M = Zr, Hf; X = S, Y = Se) have garnered significant attention due to their unique optoelectronic properties. To further explore their potential in flexible photonics, their mechanical, band dispersion, and optical dielectric properties using orbital hybrid theory are investigated. The results reveal that the out‐of‐plane linear compression resistance of these materials is considerably lower than their in‐plane resistance, primarily because van der Waals interactions are much weaker compared to ionic bond interactions. This characteristic makes them less susceptible to external pressure and torsional forces, positioning them as promising candidates for flexible optoelectronic devices. Furthermore, the presence of multiple energy bands at the same momentum state suggests a tendency toward metal–insulator transitions. Notably, the materials exhibit a high photon flux, indicating robust photoelectric conversion capabilities, making them suitable for applications in photoelectric transducers. This study not only deepens the understanding of the optoelectronic and mechanical properties of IVB–VIA TMD materials, but also offers theoretical guidance for the development and application of flexible optoelectronic devices based on IVB‐VIA TMDs and related Janus materials.

Measurement of dispersion properties in a short optical fiber for an efficient quantum frequency converter.

Optical fibers have played a pivotal role in the long-distance transportation of quantum states and quantum key distribution due to their low loss. They have garnered attention for photon-pair generation and quantum frequency conversion due to their engineered dispersion properties. Accurate measurement of dispersion properties is essential for these applications. In this study, we introduce a new method to measure the dispersion properties of short optical fibers using Bragg-scattering four-wave mixing (BS-FWM). We successfully measured properties, including zero group-velocity-dispersion wavelength, dispersion slope, and the nonlinear coefficient, for fiber lengths ranging from 9.7 m to 392.7 m. Furthermore, we achieved efficient quantum frequency conversion with an efficiency of 83.8±0.8% using parameters extracted from a 53.9-m-long optical fiber. Our research offers a valuable resource for improving the performance of fiber-based photon-pair sources and quantum frequency converters and has potential implications for advancing fiber-based quantum information processing.

Pollutant Dispersion of Aircraft Exhaust Gas during the Landing and Takeoff Cycle with Improved Gaussian Diffusion Model

Evaluating aviation emissions and examining the dispersion properties of contaminants are crucial for understanding atmospheric pollution. To assess the pollutant emissions and dispersion of aircraft during the landing and takeoff (LTO) cycle, and address air pollution surrounding the airport resulting from flight operations, this study evaluated emissions throughout the LTO phase based on Quick Access Recorder (QAR) data in conjunction with the first-order approximation method. An improved Gaussian diffusion model for mobile point sources was employed to examine the diffusion characteristics of contaminants. Additionally, CFD calculation outcomes for various exhaust velocities and wind speeds were utilized to validate the trustworthiness of the improved Gaussian model. The discussion also encompasses the influence of diffusion time, wind direction, wind speed, temperature gradient, and particle deposition on the concentration distribution of contaminants. The findings indicated that the Gaussian diffusion model aligned with the results of the CFD calculations. The diffusion distribution of contaminants around airports varies over time and is significantly influenced by atmospheric environmental factors, including wind direction, wind speed, and atmospheric stability. Specifically, a change in wind direction from 0° to 45° caused a shift of approximately 1000 m in the contaminant’s center. An increase in wind speed from 3 m/s to 5 m/s led to a decrease in concentration by about 15%. Furthermore, a transition in atmospheric stability from category ‘a’ (very unstable) to ‘f’ (very stable) resulted in a two-order-of-magnitude increase in contaminant concentrations.

Revealing protein aggregation behaviour and dispersion properties induced by molecular interactions between sucrose esters and myofibrillar protein in an aqueous phase system

The effects of sucrose esters (SE) with varying hydrophilic-lipophilic balance (HLB) values (SE 11, 13, 15) and different concentrations (0.01, 0.1, 1.0 mM) on the dispersion properties and structure of myofibrillar proteins (MPs) in the aqueous phase were investigated. The results demonstrated that the SE 11 and SE 13 reduced the particle size and enhanced the distribution uniformity of the MPs. All of the SE exhibited a slight reduction in the ζ-potential absolute values of the MPs. Meanwhile, the SE 11 significantly reduced the turbidity of the MPs, especially in the 0.1 mM group. Macroscopic and microscopic images showed that the optimum dispersion state was in the SE 11–0.1 group. Furthermore, the interactions between SE and MPs exerted a significant impact on the proteins structure. The SE 13 and SE 15 caused significant changes, which presented concentration correlation, in the tertiary and secondary spatial structures of the MPs. Nevertheless, slight structural changes were observed in MPs with different SE11 concentrations. The SE did not alter the molecular weight of the MPs, i.e. it did not induce irreversible aggregation, nor degradation of the proteins. These results were verified by the surface hydrophobicity, UV–Vis spectroscopy, intrinsic fluorescence, circular dichroism, and SDS-PAGE. Molecular docking simulation showed that hydrophobic interactions and hydrogen bonds were the main interaction force between SE 11 and MPs. Therefore, our findings provided meaningful insights into the dispersion state of the MPs aqueous containing SEs and contributed to the practical application of non-ionic surfactants in meat protein processing.

Optimization of Rotational Hydrodynamic Cavitation Reactor Geometry

A Rotary-Pulsation Apparatus (RPA), also known in the literature as a Rotational Hydrodynamic Cavitation Reactor (RHCR), is a device which typically consists of a rotating mechanism that generates pulsations or vibrations within a fluid. This can be achieved through various means such as mechanical agitation, pneumatic pulses, or hydraulic forces. It is widely used in food, chemical, pharmaceutical, and microbiological industries to improve the mixing of different fluids, dispersion, pasteurization, and sterilization. In the present paper, a CFD study was conducted to develop and optimize the geometry of the RPA’s rotor and stator to induce cavitation in the fluid flow. The effect of cavitation has the potential to improve dispersion and emulsion properties and to significantly reduce operation pressure, in comparison to conventional mixing systems.

Aspect sensitivity measurement of backscattering radar echoes from 205 MHz Stratosphere–Troposphere radar at a tropical coastal station

Aspect sensitivity in VHF radar refers to the extent to which the power and spectrum width of echoes vary with changes in the zenith angle, which is related to the backscattering process. The scattering of clear air signals is primarily caused by Fresnel reflection, anisotropic scattering, and isotropic scattering. The aspect sensitivity and accuracy of moment and wind estimation in clear air radars are influenced by the beam width, beam pointing angle from zenith, and atmospheric conditions. This study proposes a method to determine the sensitivity of the recently developed Stratosphere–Troposphere (ST) wind profile Radar in Cochin, India (10.04°N, 76.33°E). The radar operates at a distinct frequency of 205 MHz in the far VHF band. The experiment is conducted at an altitude of 5 to 20 km above the ground by adjusting the beam’s orientation with a resolution of 2°in both the east–west and north-south directions. The estimation of wind components is subject to uncertainty due to the varying aspect angles caused by the distinct dispersion properties in this height range. The study found that power variance is lowest between 6 and 12 km in both north-south and east–west directions, while daily fluctuations in aspect-sensitive echoes complicate wind component estimation. Correlation length (ζ) ranges from 0.5 to 15 m, indicating various air scattering processes. Notably, θs is smaller near the zenith and increases with tilt angles, exceeding 20°up to 14 km before declining at higher altitudes, indicating significant anisotropy at elevated levels. The wide range of R factor values (0.1 to 0.9) across different heights causes significant ambiguity in wind estimation. In this study, the impact of various aspect sensitivity parameters on wind estimation on days with clear air has been analyzed.

Functional and rheological investigations on hydrophilic nanoclay blended bitumen

Functional and rheological characteristics are two essential criteria for the success of any modifiers for the modification of bitumen. Recently, nanoclay has grabbed extensive attention as a key solution for enhancing the performance of bitumen. This study focuses on evaluating the dispersion, storage stability, high-temperature performance, and aging resistance potential properties of bitumen VG-30 modified with montmorillonite bentonite hydrophilic nanoclay (NC). Various proportions (0, 2, 4, 6, and 8% by weight of bitumen) of NC were blended with VG-30 using a high shear mixer (HSM). Various performance assessments, including kinematic viscosity by Brookfield Rotational Viscometer (BRV), multiple stress creep recovery (MSCR), high-temperature performance grade (PG), frequency sweep along with scanning electron microscopy (SEM) were conducted. SEM images and viscosity data analysis show that dispersion problem arises beyond 6% of NC addition while phase separation is in the acceptable range. Further, considerable increment in Superpave rutting parameter (G*/Sinδ) and recovery percentage (%R), and decrease in non-recoverable compliance (Jnr) was seen, resulted up to 30% improvement in rutting performance of the bitumen. Furthermore, the potential for aging resistivity resulted a significant drop in aging index (AI) values, suggesting that introducing NC to bitumen could significantly improve aging resistivity. Moreover, rheological approaches can be helpful to understand temperatures and frequency dependent aging behaviours of bitumen.

Mitoxantrone release from Fmoc-protected amino acids coated magnetic carbon nanotubes: Computational and experimental study for cancer treatment

Nanoparticles have a high potential for use as drug carrier systems in cancer treatment to reduce severe side effects, as in the treatment of many other diseases. Due to their unique properties, carbon-based nanoparticles such as carbon nanotubes (CNTs) are among the most frequently used nanoparticles in drug carrier systems. In this study, magnetic single-walled CNTs (mCNTs) were synthesized, characterized, coated and their ability to carry the anticancer drug mitoxantrone (MTO) was investigated using computational and experimental methods. First, the mCNT coating capabilities of Fmoc-protected amino acids, Fmoc-Cys(trt)-OH and Fmoc-Trp-OH were demonstrated by Raman spectroscopy, thermogravimetric analysis, and X-ray photoelectron spectroscopy. Then, full-atom molecular dynamics simulations of MTO-CNT complexes in explicit water were used to understand Fmoc-amino acid and MTO loading experiments at the molecular level. Binding free energies calculated by the Molecular Mechanics/Poisson-Boltzmann Surface Area method suggested MTO-CNT complex stability even at elevated temperatures up to 350 K that can be achieved due to external magnetic stimuli. Drug loading at pH 9 and releases at physiological (pH 7.4) and lysosomal pH (pH 5.5) were carried out for uncoated and coated mCNTs. The drug release and characterization results showed that coated mCNTs have pH-responsive drug release, enhanced dispersibility, and superparamagnetic properties so they promise to be beneficial for MTO delivery in cancer treatment. Cell viability results demonstrated that the mCNT-Fmoc-Cys samples had higher cell viability compared to the mCNT and mCNT-Fmoc-Trp groups.

Dual-targeted TfRA4-DNA1-Ag@AuNPs: An innovative radiosensitizer for enhancing radiotherapy in glioblastoma multiforme

Radiation therapy (RT) is one of the most effective and widely used treatment methods for glioblastoma multiforme (GBM). However, its efficacy is often compromised by the inherent radioresistance of tumor cells, while the restrictive nature of the blood-brain barrier (BBB) specifically impedes the delivery of radiosensitizer. Thus, we constructed and characterized polyethylene glycol (PEG)-functionalized silver-gold core-shell nanoparticles (PSGNPs) targeting both BBB (TfRA4) and GBM (DNA1) (TDSGNPs). Afterwards, studies conducted both in vitro and in vivo were employed to assess the BBB penetration capabilities, abilities of GBM targeting and radiosensitization effect. Transmission electron microscope images of PSGNPs showed a core-shell structure, and the results of ultraviolet-visible absorption spectroscopy and dynamic light scattering displayed that TDSGNPs were successfully constructed with excellent dispersion properties. TDSGNPs could be specifically taken up by U87MG cells and the uptake peaked at 24 h. TDSGNPs combined with RT obviously increased the apoptosis proportion of the cells. It was shown by the in vitro and in vivo investigations that TDSGNPs could target U87MG cells after crossing the BBB, and further study revealed that TDSGNPs showed an uptake peak in the tumor sites after 3 h intravenous injection. The radiosensitization of TDSGNPs was better than that of the nanoparticles modified with single aptamers and the median survival of tumor-bearing mice was greatly extended. This study demonstrated that TDSGNPs could penetrate BBB to target GBM, functioning as a promising radiosensitizer for the targeted therapy of GBM.

Fabricating hollow silica microsphere-supported bimetallic nickel-copper catalyst to promote the vapor phase hydrogenation of levulinic acid to γ-valerolactone

Bimetallic NiCu was first loaded on SiO2 by a complexing-impregnation method and then subjected to hydrothermal treatment to create a hollow structure. Characterization techniques including SEM, TEM, N2 adsorption/desorption isotherms, XRD, XPS, H2-TPR, H2-chemisorption, in situ pyridine-probed FT-IR and TG etc. were utilized to study the structure-activity relationships. The results showed that the creation of hollow structure enlarged the specific surface area. Ni species exhibited stronger affinity for the SiO2 support compared to Cu species, the formation of nickel silicate stabilized the Ni species, making them hard to reduce. Reduced metallic Cu0 sites served as active centers instead, influencing the metal dispersion and acidic properties. Medium and strong acidic sites were more prevalent in the samples with lower Ni/Cu ratios. Consequently, the bimetallic NiCu catalysts outperformed monometallic catalyst in the hydrogenation of levulinic acid to γ-valerolactone. The Ni1Cu1/SiO2 catalyst achieved the highest LA conversion of 73.0 %, GVL selectivity of 99.0 %, and showed good catalytic stability due to the improved coke resistance.

Study on increasing polymer gel strength with Janus nanoparticles and its feasibility in profile control and water plugging

In formations subjected to prolonged flooding, dominant channels are formed in high permeability layers, thereby reducing the displacement efficiency in medium- and low-permeability layers. In this study, the Janus synthesis method was employed to produce Janus Nano-TiO2 with a particle size range of 60–120 nm and superior dispersion properties. These nanoparticles were subsequently combined with polyacrylamide to formulate a high-strength polymer nano-gel for water plugging applications. The successful synthesis of the material was confirmed through FTIR and TGA. Gelation experiments indicated that the gelation strength and time augmented significantly with the increased addition of Janus-T6. Conversely, an increase in temperature or salinity resulted in a reduction of both gelation strength and time. Rheological experiments demonstrated a decrease in polymer viscosity with rising shear rates or temperatures, revealing significant shear thinning behavior in the water-plugging agent solution. System viscosity increased with more Janus-T6. Flow experiments revealed decreasing resistance coefficients at higher permeabilities, while all cores exhibited plugging rates above 85%. Additionally, the breakthrough pressure continuously rose with the increased addition of Janus-T6. Ultimately, displacement experiments indicated a 22.83% increase in the recovery rate after employing PNG plugging followed by secondary water flooding, compared to primary water flooding alone.