AI-enhanced chemical paradigm: From molecular graphs to accurate prediction and mechanism.

The development of accurate and interpretable models for predicting reaction constants of organic compounds with hydroxyl radicals is vital for advancing quantitative structure-activity relationships (QSAR) in pollutant degradation. Methods like molecular descriptors, molecular fingerprinting, and group contribution methods have limitations, as traditional machine learning struggles to capture all intramolecular information simultaneously. To address this, we established an integrated graph neural network (GNN) with approximately 12 million learnable parameters.

Effect of O-doping on electronic and optical properties of monolayer MoSe under shear deformation.

Context: In this study, the electronic structures and optical properties of the pure MoSe and O-doped MoSe systems under different shear deformations are calculated based on the first-principles approach. It is hoped to provide new possibilities for the design of novel controllable optoelectronic devices and to provide guidance for the application of MoSe in the field of optoelectronic devices. The findings indicate that both pure MoSe and O-doped MoSe systems are somewhat impacted by shear deformation.

First-principles study of the effect of doping on the optoelectronic properties of defective monolayers of MoSe.

Context: In this paper, the structural stability, electronic structure, and optical properties of monolayer MoSe doped with C, O, Si, S, and Te atoms, respectively, under defective conditions are investigated based on first principles. It is found that the system is more structurally stable when defecting a single Se atom as compared to defecting a single Mo or two Se atoms. The electronic structure analysis of the system reveals that intrinsic MoSe is a direct bandgap semiconductor.

Characterization of risks and pathogenesis of respiratory diseases caused by rural atmospheric PM.

Forty-six percent of the world's population resides in rural areas, the majority of whom belong to vulnerable groups. They mainly use cheap solid fuels for cooking and heating, which release a large amount of PM and cause adverse effects to human health. PM exhibits urban-rural differences in its health risk to the respiratory system.

Photodegradation of anthelmintic drugs under natural sunlight and simulated irradiation: kinetics, mechanisms, transformation products, and toxicity.

Albendazole (ALB) and bithionol (BIT) are two anthelmintic drugs (ADs) with high consumption from benzimidazole group and diphenylsulfide group, respectively. However, information on the transformation of the two anthelmintics under environmental condition is scare. Therefore, in the present study, we investigated the natural attenuation of the two ADs in the aquatic environment, including biodegradation, hydrolysis, and direct and indirect photodegradation.

Reconstruction of a century of air pollution history in Nanjing, China, using trace elements in situ leaf specimens of Platanus × hispanica and Pittosporum tobira.

Leaves can specifically uptake trace elements from the surrounding environment. And tree leaves are a good biological indicator for air pollution. Therefore, chemical analysis of leaf specifications can be used to reproduce a historical record of air pollution.

Coupling pretreatment of ultraviolet/ferrate (UV/Fe(vi)) for improving the ultrafiltration of natural surface water.

Ultrafiltration (UF) is a high-potential technology for purifying natural surface water; however, the problem of membrane fouling has limited its widespread application. Herein, ultraviolet (UV)-activated ferrate (Fe(vi)) was used to purify natural surface water and improve the performance of the UF membrane. The combination of UV and Fe(vi) could generate active species (Fe(v), Fe(iv), ˙OH and O˙) to degrade pollutants, while the produced Fe(iii) had the effect of coagulation.

Safe utilization evaluation of two typical traditional Chinese medicinal materials in Cd-contaminated soil based on the analysis of Cd transfer and AHP model.

Due to the increasing scarcity of wild resources, most traditional Chinese medicinal materials (TCMMs) in the market are produced via artificial cultivation. The widespread pollution of cadmium (Cd) in soil limits the safe cultivation and use of TCMMs. This study investigated Cd accumulation, distribution, and the medicinal component content under simulated field conditions to clarify the differences in the Cd absorption, transfer and detoxification mechanisms of Polygonatum cyrtonema Hua and Bletilla striata, and provide the preliminary safe utilization conditions of TCMMs based on the analytic hierarchy process (AHP).

Development of landslide susceptibility maps of Tripura, India using GIS and analytical hierarchy process (AHP).

Landslides are one of the most extensive and destructive geological hazards on the globe. Tripura, a northeastern hilly state of India experiences landslides almost every year during monsoon season causing casualties and huge economic losses. Hence, it is required to assess the landslide susceptibility of the area that would support short- and long-term planning and mitigation.

Sample preparation, analytical characterization, monitoring, risk assessment and treatment of naphthenic acids in industrial wastewater and surrounding water impacted by unconventional petroleum production.

Industrial extraction of unconventional petroleum results in notable volumes of oil sands process water (OSPW), containing elevated concentrations of naphthenic acids (NAs). The presence of NAs represents an intricate amalgamation of dissolved organic constituents, thereby presenting a notable hurdle for the domain of environmental analytical chemistry. There is growing concern about monitoring the potential seepage of OSPW NAs into nearby groundwater and river water.

Heart disease symptoms and health-related quality of life in pediatric heart transplant recipients: A serial multiple mediator analysis.

Background: A serial multiple mediator analysis was conducted to test the predictive effects of heart disease symptoms on pediatric heart transplant recipients health-related quality of life (HRQOL) from their perspective with patient-perceived cognitive problems, patient health communication, and treatment anxiety as hypothesized mediators.

Methods: One hundred and nineteen pediatric heart transplant recipients aged 8-18 completed the Pediatric Quality of Life Inventory (PedsQL) 4.0 Generic Core Scales and the PedsQL Cardiac Module Heart Disease Symptoms Scale, Cognitive Problems Scale, Communication Scale and Treatment Anxiety Scale.

Infusing phytate-based biomass flame retardants into the cellulose lumens of Chinese fir wood attains superior flame retardant efficacy.

To be suitable for certain construction and furniture applications, wood must be treated with a flame retardant and impregnating flame retardants into the cellulose lumens of wood is an effective flame retardant method. Phytic acid, the main storage form of phosphorus in various plant tissues, is an inexpensive, and non-toxic biomaterial that shows potential applications as an environmentally friendly bio-based flame retardant. In this study, phytic acid and zinc phytate were used to impregnate delignified wood under vacuum and pressure, which greatly enhanced the flame retardancy and smoke suppression properties of Chinese fir, while still maintaining its original texture.

Mechanical Properties and Microstructure of Polypropylene-Glass-Fiber-Reinforced Desert Sand Concrete.

In order to improve the performance of desert sand concrete, polypropylene fiber (PF) and glass fiber (GF) were used to prepare desert sand concrete (DSC) with different fiber and volume content, and the basic mechanical properties, such as cube compressive, tensile and flexural strengths, were tested and studied. Based on the mercury injection method (MIP) and scanning electron microscopy (SEM), the evolution of pore structure and interface structure was analyzed. The mechanism of fiber toughening was revealed at the microscopic level.

Reactivation performance and sludge transformation after long-term storage of Partial denitrification/Anammox (PD/A) process.

This study explores the startup of innovative Partial denitrification/Anammox (PD/A) process using long-term stored sludge (>2 years at 4 °C). Results indicate a swift recovery performance, characterized by a progressive increase in the activity of functional microorganisms with improved nitrogen volumetric loading rate during operation. Stable nitrogen removal efficiency of 99.

C4-HSL-mediated quorum sensing regulates nitrogen removal in activated sludge process at Low temperatures.

The activated sludge process faces challenges in achieving adequate nitrification ability under low-temperature conditions. Therefore, we investigated the effects of different concentrations of exogenous N-butyryl-homoserine lactone (C4-HSL) on nitrogen removal in lab-scale sequencing batch reactors (SBRs) at 10 °C. The results revealed that both 10 and 100 μg/L of C4-HSL could improve NH-N removal efficiency by 26% and reduce the effluent TN concentration to below 15 mg/L.

The Impact of Sensory Stimuli on Healthcare Workers and Outcomes in Trauma Rooms: A Focus Group Study.

Objective: This study investigated issues related to noise, lighting, and temperature in trauma rooms that impact patient care and staff performance.

Background: Uncontrolled sensory stimuli can hinder healthcare delivery quality in trauma rooms. High noise and temperature levels can increase staff stress and discomfort as well as patient discomfort.

Enhancing Energy Storage via Confining Sulfite Anions onto Iron Oxide/Poly(3,4-Ethylenedioxythiophene) Heterointerface.

Multiple oxidation-state metal oxide has presented a promising charge storage capability for aqueous supercapacitors (SCs); however, the ion insert/deinsert behavior in the bulk phase generally gives a sluggish reaction kinetic and considerable volume effect. Herein, iron oxide/poly(3,4-ethylenedioxythiophene) (FeO/PEDOT) heterointerface was constructed and enabled boosted Faradaic pseudocapacitance by dual-ion-involved redox reactions in NaSO electrolytes. The FeO/PEDOT interface served as a "bridge" to couple electrode and anion SO and exhibited a strong force and stable bonding with SO, thus providing an additional Faradaic charge storage contribution for SCs.

Janus Zn-IV-VI: Robust Photocatalysts with Enhanced Built-In Electric Fields and Strain-Regulation Capability for Water Splitting.

The use of 2D materials to produce hydrogen (H ) fuel via photocatalytic water splitting has been intensively studied. However, the simultaneous fulfillment of the three essential requirements-high photon utilization, rapid carrier transfer, and low-barrier redox reactions-for wide-pH-range production of H still poses a significant challenge with no additional modulation. By employing the first-principles calculations, it has been observed that the Janus ZnXY structures (X = Si/Ge/Sn, Y = S/Se/Te) exhibit significantly enhanced built-in electric fields (0.

Vanadium extraction from steel slag: Generation, recycling and management.

The metal vanadium has superior physical and chemical properties and has a wide range of applications in many fields of modern industry. The increasing demand for vanadium worldwide has led to the need to guarantee sustainable vanadium production. The smelting process of vanadium and titanium magnetite produces vanadium-bearing steel slag, a key material for vanadium extraction.

Differences in Nurses' Satisfaction and Demand for Spatial Design Among Different Departments of Nursing Units: A Case Study in China.

Objectives: The study aimed to extend original research and identify operational and space-related requirements for specialization from the perspectives of nursing behavior and process.

Background: Studies related to the specialty of different nursing units have been widely conducted in nursing science, while few studies have explored the specialized requirements for the physical environments of nursing units in different departments.

Method: Questionnaire survey data were collected from 125 nurses in 11 clinical departments, and nurse shadowing (approximately 68 hr) was conducted in four clinical departments.

Mechanistic investigation of the electricity and gallic acid synergistically accelerated Fe(III)/Fe(II) cycle for the degradation of carbamazepine.

This study investigated the application of a natural plant polyphenol, gallic acid (GA) to form complex with iron to promote the redox cycle of Fe(III)/Fe(II) under neutral initial pH conditions in the electrochemical (EC) system for activation of peroxymonosulfate (PMS) to efficiently degrade carbamazepine (CBZ). Results demonstrated that the synergistic effects of GA and EC significantly improved the removal efficiency, and the EC/GA/Fe(III)/PMS system effectively removed 100% of CBZ within a wide initial pH range of 3.0-7.

Active Center Size-Dependent Fenton-Like Chemistry for Sustainable Water Decontamination.

Accurately controlling catalytic activity and mechanism as well as identifying structure-activity-selectivity correlations in Fenton-like chemistry is essential for designing high-performance catalysts for sustainable water decontamination. Herein, active center size-dependent catalysts with single cobalt atoms (CoSA), atomic clusters (CoAC), and nanoparticles (CoNP) were fabricated to realize the changeover of catalytic activity and mechanism in peroxymonosulfate (PMS)-based Fenton-like chemistry. Catalytic activity and durability vary with the change in metal active center sizes.