3′,6′-Bis(diethyl­amino)-2-[(E)-2-(4-hy­droxy-3-meth­oxy­benzyl­idene­amino)­eth­yl]spiro­[isoindoline-1,9′-xanthen]-3-one ethanol monosolvate

In the title compound, C38H42N4O4·C2H6O, prepared via a spiro­lactam ring-formation reaction in a rhodamine dye, the xanthene ring system is approximately planar (r.m.s. deviation = 0.0014Å) and subtends dihedral angles of 88.10 (3) and 86.92 (4)° with the spiro­lactam (r.m.s. deviations = 0.0012 Å) and benzene rings, respectively. The crystal structure consists of chains parallel to [-101], formed via O—H⋯O inter­actions

Controllable Antibacterial Activity through Acid-Triggered Molecular Cage Release of Stored Ag+

Aiming for solving the emergence of drug-resistant bacteria worldwide, the construction of novel supramolecular self-assembly systems with antibacterial functions is attracting growing research attention. Herein, using dynamically reversible Schiff-base imine bonds as the assembly strategy, a three-dimensional pure organic cage, namely 4-cage, was obtained in high yield. By taking advantage of the bidentate chelating capability of its imine-based skeleton, 4-cage was demonstrated to serve as an Ag+-carrier. Owing to the acid-induced decomposition of this skeleton, the Ag+-loaded 4-cage can controllably release Ag+ through pH regulation, hence, as a proof-of-concept, it is proved to be applicable as a controllable release antibacterial reagent. Such pH-responsive Ag+-carried supramolecular architecture may shed light on the molecule design strategies for bacterial elimination in different environments, or for controllable functions in various other fields

Passenger travel characteristics and bus operational states: a study based on IC card and GPS data in Yinchuan, China

In recent years, public transport has been developing rapidly and producing large amounts of traffic data. Emerging big data-mining techniques enable the application of these data in a variety of ways. This study uses bus intelligent card (IC card) data and global positioning system (GPS) data to estimate passenger boarding and alighting stations. First, an estimation model for boarding stations is introduced to determine passenger boarding stations. Then, the authors propose an innovative uplink and downlink information identification model (UDI) to generate information for estimating alighting stations. Subsequently, the estimation model for the alighting stations is introduced. In addition, a transfer station identification model is also developed to determine transfer stations. These models are applied to Yinchuan, China to analyze passenger flow characteristics and bus operations. The authors obtain passenger flows based on stations (stops), bus lines, and traffic analysis zones (TAZ) during weekdays and weekends. Moreover, average bus operational speeds are obtained. These findings can be used in bus network planning and optimization as well as bus operation scheduling

Revealing and Tuning the Photophysics of C=N Containing Photothermal Molecules: Excited State Dynamics Simulations

Molecular photothermal conversion materials are recently attracting increasing attention for phototherapy applications. Herein we investigate the excitation and de-excitation processes of a photothermal molecule (C1TI) that is among the recently developed class of small-molecule-based photothermal imines with superb photothermal conversion efficiencies (PTCEs) up to 90% and a molecule (M2) that is constructed by replacing the amino group of C1TI with an H atom, via excited-state dynamics simulations based on the time-dependent density functional theory (TD-DFT). The simulations reveal fast (<150 fs of average time) nonradiative decays of the lowest excited singlet (S1) state to a conical intersection (CI) with the ground (S0) state in high yields (C1TI: 93.9% and M2: 87.1%). The fast decays, driven by C=N bond rotation to a perpendicular structural configuration, are found to be barrierless. The slight structural difference between C1TI and M2 leads to drastically different S0-S1 energy surfaces, especially M2 features a relatively much lower CI (0.8 eV in energy) and much more decay energy (1.0 eV) to approach the CI. This work provides insights into the de-excitation mechanisms and the performance tuning of C=N enabled photothermal materials

Spatiotemporal Patterns of Carbon Emissions and Taxi Travel Using GPS Data in Beijing

Taxis are significant contributors to carbon dioxide emissions due to their frequent usage, yet current research into taxi carbon emissions is insufficient. Emerging data sources and big data–mining techniques enable analysis of carbon emissions, which contributes to their reduction and the promotion of low-carbon societies. This study uses taxi GPS data to reconstruct taxi trajectories in Beijing. We then use the carbon emission calculation model based on a taxi fuel consumption algorithm and the carbon dioxide emission factor to calculate emissions and apply a visualization method called kernel density analysis to obtain the dynamic spatiotemporal distribution of carbon emissions. Total carbon emissions show substantial temporal variations during the day, with maximum values from 10:00–11:00 (57.53 t), which is seven times the minimum value of 7.43 t (from 03:00–04:00). Carbon emissions per kilometer at the network level are steady throughout the day (0.2 kg/km). The Airport Expressway, Ring Roads, and large intersections within the 5th Ring Road maintain higher carbon emissions than other areas. Spatiotemporal carbon emissions and travel patterns differ between weekdays and weekends, especially during morning rush hours. This research provides critical insights for taxi companies, authorities, and future studies

Theoretical Prediction and Experimental Validation of the Glass-Forming Ability and Magnetic Properties of Fe-Si-B Metallic Glasses from Atomic Structures

Developing new soft magnetic amorphous alloys with a low cost and high saturation magnetization (Bs) in a simple alloy system has attracted substantial attention for industrialization and commercialization. Herein, the glass-forming ability (GFA), thermodynamic properties, soft magnetic properties, and atomic structures of Fe80+xSi5−xB15 (x = 0–4) amorphous soft magnetic alloys were investigated by ab initio molecular dynamics (AIMD) simulations and experiments. The pair distribution function (PDF), Voronoi polyhedron (VP), coordination number (CN), and chemical short- range order (CSRO) were analyzed based on the AIMD simulations for elucidating the correlations between the atomic structures with the glass-forming ability and magnetic properties. For the studied compositions, the Fe82Si3B15 amorphous alloy was found to exhibit the strongest solute–solute avoidance effect, the longest Fe-Fe bond, a relatively high partial CN for the Fe-Fe pair, and the most pronounced tendency to form more stable clusters. The simulation results indicated that Fe82Si3B15 was the optimum composition balancing the saturation magnetization and the GFA. This prediction was confirmed by experimental observations. The presented work provides a reference for synthesizing new Fe-Si-B magnetic amorphous alloys

Poly(carbazole-co-1,4-dimethoxybenzene): Synthesis, Electrochemiluminescence Performance, and Application in Detection of Fe³⁺

In this study, four polycarbazole derivatives (PCMB-Ds) with different alkyl side chains were designed and synthesized via Wittig–Horner reaction. A novel solid-phase electrochemiluminescence (ECL) system was prepared by immobilizing PCMB-D on an indium tin oxide (ITO) electrode with polyvinylidene fluoride (PVDF) in the presence of tripropylamine (TPrA). It could be found that the increase in alkyl side chain length had little effect on the ECL signal of PCMB-D, while the increase in the degree of polymerization (DP) greatly enhanced the ECL signal. Furthermore, the P-3/ITO ECL sensor based on the polyoctylcarbazole derivative (P-3) with the best ECL performance was successfully constructed and detected Fe3+ under the optimal experimental conditions. The ECL signal steadily diminished with the increased concentration of Fe3+ because of the competition and complexation between Fe3+ and P-3 under the condition of pH 7.4. This P-3/ITO platform could realize a highly sensitive and selective detection of Fe3+ with a wide detection range (from 6 × 10−8 mol/L to 1 × 10−5 mol/L) and low detection limit of 2 × 10−8 mol/L, which could allow the detection of Fe3+ in multiple scenarios, and would have a great application prospect

High-Temperature Liquid–Liquid Phase Transition in Glass-Forming Liquid Pd₄₃Ni₂₀Cu₂₇P₁₀

Liquid–liquid phase transition (LLPT) is a transition from one liquid state to another with the same composition but distinct structural change, which provides an opportunity to explore the relationships between structural transformation and thermodynamic/kinetic anomalies. Herein the abnormal endothermic LLPT in Pd43Ni20Cu27P10 glass-forming liquid was verified and studied by flash differential scanning calorimetry (FDSC) and ab initio molecular dynamics (AIMD) simulations. The results show that the change of the atomic local structure of the atoms around the Cu-P bond leads to the change in the number of specific clusters and , which leads to the change in the liquid structure. Our findings reveal the structural mechanisms that induce unusual heat-trapping phenomena in liquids and advance the understanding of LLPT

Resolving the graft ischemia-reperfusion injury during liver transplantation at the single cell resolution

Abstract Ischemia–reperfusion injury (IRI) remains the major reason for impaired donor graft function and increased mortality post-liver transplantation. The mechanism of IRI involves multiple pathophysiological processes and numerous types of cells. However, a systematic and comprehensive single-cell transcriptional profile of intrahepatic cells during liver transplantation is still unclear. We performed a single-cell transcriptome analysis of 14,313 cells from liver tissues collected from pre-procurement, at the end of preservation and 2 h post-reperfusion. We made detailed annotations of mononuclear phagocyte, endothelial cell, NK/T, B and plasma cell clusters, and we described the dynamic changes of the transcriptome of these clusters during IRI and the interaction between mononuclear phagocyte clusters and other cell clusters. In addition, we found that TNFAIP3 interacting protein 3 (TNIP3), specifically and highly expressed in Kupffer cell clusters post-reperfusion, may have a protective effect on IRI. In summary, our study provides the first dynamic transcriptome map of intrahepatic cell clusters during liver transplantation at single-cell resolution