Search Results (156)

Tailoring the chirality of an optical vortex is crucial for advancing helical chiroptical spectroscopy techniques in various scenarios and attracts great attention. In contrast to the single vortex, the optical vortex pair exhibits richer, fantastic chirality properties due to its additional adjustment parameters. Here, a comprehensive investigation of the chirality for linearly polarized optical vortex pairs based on the vector angular spectrum decomposition method is conducted. The numerical results show that the magnitudes and distributions of local chirality density, helical dichroism, and enantioselective force of the optical vortex pair can be flexibly customized by the position as well as sign combination of vortices, and can vary during free space propagation. The underlying physical mechanism behind these phenomena is ascribed to the interplay of two vortices. Our work can deepen the understanding of the chirality for multiple vortices and open-up the prospect for relevant applications in chiral recognition and manipulation. Full article

In this study, three alternating donor–acceptor (D–A) type [12]cycloparaphenylene ([12]CPP) derivatives ([12]CPP 1a, 2a, and 3a) were designed through precise molecular engineering, and their multidimensional photophysical responses and chiroptical properties were systematically investigated. The effects of the alternating D–A architecture on electronic structure, excited-state dynamics, and optical behavior were elucidated through density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The results show that the alternating D–A design significantly reduced the HOMO–LUMO energy gap (e.g., 3.11 eV for [12]CPP 2a), enhanced charge transfer characteristics, and induced pronounced red-shifted absorption. The introduction of an imide-based acceptor ([12]CPP 2a) further strengthened the electron push-pull interaction, exhibiting superior performance in two-photon absorption, while the symmetrically multifunctionalized structure ([12]CPP 3a) predominantly exhibited localized excitation with the highest absorption intensity but lacked charge transfer features. Chiral analysis reveals that the alternating D–A architecture modulated the distribution of chiral signals, with [12]CPP 1a displaying a strong Cotton effect in the low-wavelength region. These findings not only provide a theoretical basis for the molecular design of functionalized CPP derivatives, but also lay a solid theoretical foundation for expanding their application potential in optoelectronic devices and chiral functional materials. Full article

The scattering interaction between a circularly polarized Bessel pincer light-sheet beam and a chiral particle is investigated within the framework of generalized Lorenz–Mie theory (GLMT). The incident electric field distribution is rigorously derived via the vector angular spectrum decomposition method (VASDM), with subsequent determination of the beam-shape coefficients (BSCs) $p_{mn}^u$ and $q_{mn}^u$ through multipole expansion in the basis of vector spherical wave functions (VSWFs). The expansion coefficients for the scattered field ($A_{mn}^s$$B_{mn}^s$) and interior field ($A_{mn}$$B_{mn}$) are derived by imposing boundary conditions. Simulations highlight notable variations in the scattering field, near-surface field distribution, and far-field intensity, strongly influenced by the dimensionless size parameter $ka$, chirality $\kappa$, and beam parameters (beam order l and beam scaling parameter ${\alpha }_0$). These findings provide insights into the role of chirality in modulating scattering asymmetry and localization effects. The results are particularly relevant for applications in optical manipulation and super-resolution imaging in single-molecule microbiology. Full article

The efficient employment of chiral porous organic cages (POCs) for asymmetric catalysis is of great significance. In this work, we have synthesized a chiral N-rich organic cage constructed through chiral (S, S)-1,2-cyclohexanediamine and benzene-1,3,5-tricarbaldehyde utilizing dynamic imine chemistry according to the literature. Following reduction with NaBH₄, the resulting amine-based POCs (RCC3) feature appended chiral diamine moieties capable of coordinating Cu²⁺ cations. This Cu²⁺ coordination provides RCC3 with excellent enantioselectivity as a supramolecular nanoreactor in asymmetric decarboxylative Mannich reactions, providing up to 94% ee of the product. We found that the spatial distribution of chiral amine sites and the coordination of Cu²⁺ in the RCC3 have a significant impact on catalytic activity, especially enantioselectivity. This work provides insights into the structure–function relationship within supramolecular catalytic systems Full article

This study developed cholesteric liquid crystal broadband reflective films using zinc oxide nanoparticles (ZnO NPs) and homotriazine UV-absorbing dye (UV-1577) to enhance infrared shielding. Unlike benzotriazole-based UV absorber UV-327, which suffers from volatility and contamination, UV-1577 exhibits superior compatibility with liquid crystals, higher UV absorption efficiency, and enhanced processing stability due to its larger molecular structure. By synergizing UV-1577 with ZnO NPs, we achieved a gradient UV intensity distribution across the film thickness, inducing a pitch gradient that broadened the reflection bandwidth to 915 nm and surpassing the performance of previous systems using UV-327/ZnO NPs (<900 nm). We conducted a detailed examination of the factors influencing the reflective bandwidth. These included the UV-1577/ZnO NP ratio, the concentrations of the polymerizable monomer (RM257) and chiral dopant (R5011), along with polymerization temperature, UV irradiation intensity, and irradiation time. The resultant films demonstrated efficient ultraviolet shielding via the UV-1577/ZnO NPs collaboration and infrared shielding through the induced pitch gradient. This work presents a scalable strategy for energy-saving smart windows. Full article

Carbon nanotubes (CNTs) are cylindrical nanostructures formed by rolling a graphene sheet—a hexagonal lattice of carbon atoms—into a tube. Based on the rolling direction, CNTs are categorized as armchair, zigzag, or chiral. The chiral vector, derived from the graphene lattice, defines the CNT’s structure, with chiral CNTs denoted by indices (n, m), where m > 0 and m ≠ n. The mechanical properties and structural stability of CNTs are highly sensitive to defects and impurities within their atomic framework. Among these, point defects such as single-atom vacancies are the most prevalent and can significantly degrade mechanical performance. These defects alter stress distribution, reduce stiffness, and impair strength, thereby limiting the functional reliability of CNTs in advanced applications such as nanocomposites, sensors, and electronic devices. This study examines the influence of vacancy defects on CNT mechanical behavior through a multiscale modeling framework. Molecular dynamics (MD) simulations are conducted using LAMMPS, with structural visualization via Visual Molecular Dynamics (VMD). Concurrently, a finite element (FE) model is developed in ANSYS, where the CNT is idealized as a space frame of elastic beam elements representing carbon–carbon bonds. The integration of atomistic and continuum approaches offers a comprehensive understanding of defect-induced mechanical degradation. The MD and FEM results are in strong agreement with findings in existing literature, validating the adopted methodology. These findings contribute valuable insights into the design and optimization of CNT-based materials for high-performance engineering applications. Full article

In this paper, I investigate the gluon distributions for the kaon and pion, as well as the improvement of the valence-quark distributions, in the framework of the gauge-invariant nonlocal chiral quark model (NL$\chi$QM), where the momentum dependence is taken into account. I then compute the gluon distributions for the kaon and pion that are dynamically generated from the splitting functions in the Dokshitzer–Gribov–Lipatov–Altarelli–Parisi (DGLAP) QCD evolution. In a comparison with the recent lattice QCD and JAM global analysis results, it is found that the results for the pion gluon distributions at $Q=$ 2 GeV, which is set based on the lattice QCD, have a good agreement with the recent lattice QCD data; this is followed up with the up valence-quark distribution of the pion results at $Q=$ 5.2 GeV in comparison with the reanalysis experimental data. The prediction for the kaon gluon distributions at $Q=2$ GeV is consistent with the recent lattice QCD calculation. Full article

Farrerol, a bioactive compound found in Folium Rhododendri daurici, demonstrates various biological and pharmacological effects. Nevertheless, the stereoselectivity of in vivo processes and bioactivity between its enantiomers have not been thoroughly investigated. This study aimed to explore the stereoselectivity and pharmacological activity variations in farrerol enantiomers, focusing on stereoselective pharmacokinetics, tissue distribution, in vitro metabolism using liver microsomes, in vivo intestinal absorption, molecular simulations of binding affinity with antiproliferative target, and cell viability assessed through the CCK-8 assay. The findings indicated that the pharmacokinetic characteristics of farrerol in rats’ plasma, liver, and kidney tissues displayed enantioselectivity after intragastric administration. Then, no chiral transformation between farrerol enantiomers was observed in the rat plasma when (+)-farrerol and (−)-farrerol were orally administered. Additionally, there are notable stereoselective differences in the inhibition of CYP 1A2, CYP 2C9, CYP 2C19, and CYP 3A4/5 enzymes by (+)-farrerol and (−)-farrerol (p < 0.01). These differences may contribute to the stereoselectivity observed in the hepatic metabolism of the two enantiomers of farrerol. In addition, there were selective differences in the binding of farrerol enantiomers to anti-proliferative targets, including UCHL3, STAT3β, PTP1B, and GSK3β. Farrerol enantiomers exhibited similar growth inhibitory effects in HT-29 cell. Overall, our work will provide a solid theoretical basis and experimental reference for the further development and utilization of farrerol enantiomers. Full article

This paper elaborates on the proposal of a new analytical model for a non-ballistic transport scenario for Schottky barrier carbon nanotube field effect transistors (SB-CNTFETs). The non-ballistic transport scenario depends on incorporating the effects of acoustic phonon (A-Ph) and optical phonon (O-Ph) electron scattering mechanisms. The analytical model is rooted in the solution of the Landauer integral equation, which is modified to account for non-ballistic transport through a set of approximations applied to the Wentzel–Kramers–Brillouin (WKB) transmission probability and the Fermi–Dirac distribution function. Our proposed model was simulated to evaluate the total current and transconductance, considering scenarios both with and without the electron–phonon scattering effect. The simulation results revealed a substantial decrease of approximately 78.6% in both total current and transconductance due to electron–phonon scattering. In addition, we investigated the impact of acoustic phonon (A-Ph) and optical phonon (O-Ph) scattering on the drain current under various conditions, including different temperatures, gate lengths, and nanotube chiralities. This comprehensive analysis helps in understanding how these parameters influence device performance. Compared with experimental data, the model’s simulation results demonstrate a high degree of agreement. Furthermore, our fully analytical model achieves a significantly faster runtime, clocking in at around 2.726 s. This validation underscores the model’s accuracy and reliability in predicting the behavior of SB-CNTFETs under non-ballistic conditions. Full article

Molecular alignment under strong laser pulses is an important tool for manipulating quantum states and investigating ultrafast phenomena. This review summarizes two decades of advancement in laser-driven alignment techniques, such as cross-polarized double pulses, optical centrifuges, and elliptically truncated fields. Given the prominent emphasis on transformational applications in current alignment research, we outline its importance in cutting-edge applications under strong laser pulses, such as chiral discrimination, high-harmonic generation (HHG), photoelectron angular distributions (PADs) and ionization yields in photoionization, and Terahertz (THz) manipulation. These interdisciplinary developments provide fundamental insights into ultrafast molecular dynamics. They also establish frameworks for advanced light–matter interaction control. Full article

The regulation of superhelical stress, mediated by the combined action of topoisomerases and fork rotation, is crucial for DNA replication. The conformational changes during DNA replication are still experimentally challenging, mainly due to the rapid kinetics of the replication process. Here, we present the first molecular dynamics simulations of partially replicated circular DNA molecules, with stalled replication forks at both early and late stages of DNA replication. These simulations allowed us to map the distribution of superhelical stress after deproteinization. We propose a five-component model that determines the linking number difference of replication intermediates. At a thermodynamic equilibrium, the contribution of these five components was correlated to the progress of the replication forks. Additionally, we identified four types of segment collision events in replication intermediates, characterized by their geometric properties, including chirality and topological sign. The distribution of these collision events between the early and late stages of DNA replication provides new insights into the coordinated function of topoisomerases, warranting further discussion. Full article

ω-Transaminases are biocatalysts capable of asymmetrically synthesizing high-value chiral amines through the reductive amination of carbonyl compounds, and they are ubiquitously distributed across diverse microorganisms. Despite their broad natural occurrence, the industrial utility of naturally occurring ω-transaminases remains constrained by their limited catalytic efficiency toward sterically bulky substrates. Over recent decades, the use of structure-guided molecular modifications, leveraging three-dimensional structures, catalytic mechanisms, and machine learning-driven predictions, has emerged as a transformative strategy to address this limitation. Notably, these advancements have unlocked unprecedented progress in the asymmetric synthesis of bulky chiral amines, which is exemplified by the industrial-scale production of sitagliptin using engineered ω-transaminases. This review systematically explores the structural and mechanistic foundations of ω-transaminase engineering. We first delineate the substrate binding regions of these enzymes, focusing on their defining features such as substrate tunnels and dual pockets. These structural elements serve as critical targets for rational design to enhance substrate promiscuity. Next, we dissect the catalytic and substrate recognition mechanisms of (S)- and (R)-ω-transaminases. Drawing on these insights, we consolidate recent advances in engineering ω-transaminases to highlight their performance in synthesizing bulky chiral amines and aim to guide future research and the industrial implementation of tailored ω-transaminases. Full article

This study explores Hall transport phenomena by expanding upon prior research on magnetic disk arrays (MDAs). We examine the dynamics of charged particles using collision models akin to those in Lorentzian plasma. Previously, we derived transport coefficients under isotropic and mono-kinetic conditions. In this study, we adopt an anisotropic framework, enhanced by Fourier transformation, and employ the local Maxwellian distribution function. These assumptions allow us to calculate the Hall diffusivity, electrical conductivity, and thermal Hall conductivity tensors. Our findings contribute to a deeper understanding of the Hall transport in magnetic disk arrays and chiral active systems. Full article

Chiral metasurfaces exploit structural asymmetry to control circular polarized light, presenting new possibilities for the design of optical devices, specifically in the dynamic control of light and enhanced optical sensing fields. This study employed theoretical and computational methods to examine the chiroptical properties of a bilayer crescent chiral metasurface, demonstrating the effect of the angle of rotation on the chiroptical response. We particularly investigated the changes in transmittance, electric field distribution, and circular dichroism (CD) across various rotation angles. The crescent chiral metasurface demonstrated the maximum CD and showed significant control over the CD and electric field distribution across different rotation angles in the near-infrared region. The highest CD value was observed at a 23° rotation angle, where the chiroptical response reached its maximum. In addition, the left circular polarized light showed a stronger intensity of the electric field along the crescent metasurface edge relative to the right circular polarized light, underscoring the significant difference in the intensity and field localization. It was also shown that the configuration with a 2 by 2-unit cell, compared with a single-unit cell, exhibited significantly enhanced CD, thus underlining the importance of the unit cell arrangement in optimizing the chiroptical properties of metasurfaces for advanced photonic applications. These results prove that the 2 by 2 bilayer crescent chiral metasurface can be tailored to a fine degree for specific applications such as improved biosensing, enhanced optical communications, and precise polarization control by optimizing the configuration. The insight presented by this theoretical and computational study will contribute to the broad understanding of chiroptical phenomena as well as pave the way for potential applications in developing advanced optical devices with tuned chiroptical interactions. Full article

Tea tree oil (TTO), acquired from Melaleuca alternifolia (Maiden & Betche) Cheel, Myrtaceae, is a widely utilized essential oil (EO) due to its bioactive properties. The identification and quantification of TTO ingredients is generally performed by GC-MS, which provides the most accurate results. However, in some instances, the cost and time of analysis may pose a challenge. Thin-layer chromatography (TLC) and high-performance thin-layer chromatography (HPTLC) offer a simpler, faster, cost-effective alternative capable of simultaneously analyzing and quantifying multiple samples. In addition, for more complex oils, two-dimensional (2D) or multigradient development (MGD) TLC provide better separation. Nevertheless, further development is sometimes necessary for the isolation of comigrating components. This study showcases a combined 2D-MGD TLC/HPTLC method for the successful separation of TTO components of interest. While human error, limited separation, and the partial evaporation of volatile components may still present a challenge during the process, considerable recovery of mono- and sesquiterpenes was achieved. This protocol also resulted in the successful isolation of target oxygenated monoterpenes (OMs) producing highly pure terpinen-4-ol (100%) and α-terpineol (≥94%), confirmed by GC-MS. The accurate enantiomeric distribution of these major OMs was verified by GC-FID through the use of a chiral cyclodextrin-based stationary phase. The observed positive enantiomer range (area percent) as well as (+)/(−) ratio for each terpinen-4-ol and α-terpineol were within acceptable ISO criteria. Full article