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New particle formation (NPF) events are an increasingly interesting topic in air quality and climate science. In this study, the particle number size distributions, and the frequency of NPF events over Hefei were investigated from November 2018 to February 2019. The proportions of the nucleation mode, Aitken mode, and accumulation mode were 24.59%, 53.10%, and 22.30%, respectively, which indicates the presence of abundant ultrafine particles in Hefei. Forty-six NPF events occurred during the observation days, accounting for 41.82% of the entire observation period. Moreover, the favorable meteorological conditions, potential precursor gases, and PM2.5 range of the NPF events were analyzed. Compared to non-NPF days, the NPF events preferentially occurred on days with lower relative humidity, higher wind speeds, and higher temperatures. When the PM2.5 was 15–20, 70–80, and 105–115 μg/m3, the frequency of the NPF events was higher. Nucleation mode particles were positively related to atmospheric oxidation indicated by ozone when PM2.5 ranged from 15 to 20 μg/m3, and related to gaseous precursors like SO2 and NO2 when PM2.5 was located at 70-80 and 105–115 μg/m3. On pollution days, NPF events did not directly contribute to the increase in the PM2.5 in the daytime, however, NPF events would occur during the night and the growth of particulate matter contributes to the nighttime PM2.5 contents. This could lead to pollution that lasted into the next day. These findings are significant to the improvement of our understanding of the effects of aerosols on air quality.

We study the boundary traces of Newton-Sobolev, Hajlasz-Sobolev, and BV (bounded variation) functions. Assuming less regularity of the domain than is usually done in the literature, we show that all of these function classes achieve the same "boundary values", which in particular implies that the trace spaces coincide provided that they exist. Many of our results seem to be new even in Euclidean spaces but we work in a more general complete metric space equipped with a doubling measure and supporting a Poincare inequality., Comment: 29 pages

The efficient removal of uranium (VI) (UO22+) is of great significance to the ecological environment. However, there is still a lack of efficient adsorption materials to remove UO22+ in wastewater economically. Because natural basswood has high porosity, natural hydrophilicity, and abundant surface functional groups, wood as a support material has a good application prospect in water treatment. In the present work, the amidoxime functional group (AO) is grafted to the hydroxyl group of the wood fiber (AO-wood). A carbon layer is formed on the surface of the basswood by heating, and some Ag nanoparticles with good optothermal effect are added to the wood tunnel (Ag-C-AO-wood). Ag-C-AO-wood is used for efficient wastewater treatment under light conditions. The adsorption kinetic of Ag-C-AO-wood is 4.6 h under one irradiation, which is 7 times faster than AO-wood. It has approached or even surpassed some traditional carbon materials with stirring. This method is expected to break the traditional stirring method. Ag-C-AO-wood can not only remove uranium up to 82% but also have a good removal efficiency (27%) on iodide ions. More importantly, due to basswood characteristics, it is possible to large-scale preparation and explore its potential application value in wastewater.

Metal intercalation under graphene has attracted extensive experimental and theoretical research because of its capability to manipulate the electronic structure and properties of graphene. However...

The pursuit of two-dimensional (2D) borides, MBenes, has proven to be challenging, not the least because of the lack of a suitable precursor prone to the deintercalation. Here, we studied room-temperature topochemical deintercalation of lithium from the layered polymorphs of the LiNiB compound with a considerable amount of Li stored in between [NiB] layers (33 at. % Li). Deintercalation of Li leads to novel metastable borides (Li similar to 0.5NiB) with unique crystal structures. Partial removal of Li is accomplished by exposing the parent phases to air, water, or dilute HCl under ambient conditions. Scanning transmission electron microscopy and solid-state Li-7 and B-1(1) NMR spectroscopy, combined with X-ray pair distribution function (PDF) analysis and DFT calculations, were utilized to elucidate the novel structures of (Li similar to 0.5NiB) and the mechanism of Li-deintercalation. We have shown that the deintercalation of Li proceeds via a "zip-lock" mechanism, leading to the condensation of single [NiB] layers into double or triple layers bound via covalent bonds, resulting in structural fragments with Li[NiB](2) and Li[NiB](3) compositions. The crystal structure of Li similar to 0.5NiB is best described as an intergrowth of the ordered single [NiB], double [NiB](2), or triple [NiB](3) layers alternating with single Li layers; this explains its structural complexity. The formation of double or triple [NiB] layers induces a change in the magnetic behavior from temperature-independent paramagnets in the parent LiNiB compounds to the spin-glassiness in the deintercalated Li similar to 0.5NiB counterparts. LiNiB compounds showcase the potential to access a plethora of unique materials, including 2D MBenes (NiB).

We performed molecular dynamics simulations to study the crystallization of the P3Sn4 phase from P2Sn5 liquid using a machine learning (ML) interatomic potential with desirable efficiency and accur...

Amorphous diamond structures are generated by quenching high-density high-temperature liquid carbon using tight-binding molecular-dynamics simulations. We show that the generated amorphous diamond structures are predominated by strong tetrahedral bonds with the sp3 bonding fraction as high as 97%, thus exhibit an ultra-high incompressibility and a wide band gap close to those of crystalline diamond. A small amount of sp2 bonding defects in the amorphous sample contributes to localized electronic states in the band gap while large local strain gives rise to localization of vibrational modes at both high and low frequency regimes.

Small-object detection is a basic and challenging problem in computer vision tasks. It is widely used in pedestrian detection, traffic sign detection, and other fields. This paper proposes a deep learning small-object detection method based on image super-resolution to improve the speed and accuracy of small-object detection. First, we add a feature texture transfer (FTT) module at the input end to improve the image resolution at this end as well as to remove the noise in the image. Then, in the backbone network, using the Darknet53 framework, we use dense blocks to replace residual blocks to reduce the number of network structure parameters to avoid unnecessary calculations. Then, to make full use of the features of small targets in the image, the neck uses a combination of SPPnet and PANnet to complete this part of the multi-scale feature fusion work. Finally, the problem of image background and foreground imbalance is solved by adding the foreground and background balance loss function to the YOLOv4 loss function part. The results of the experiment conducted using our self-built dataset show that the proposed method has higher accuracy and speed compared with the currently available small-target detection methods.

Metal doping is a common strategy for the regulation of the structure of carbon nitride materials at the molecular level. A wide range of intriguing applications of metal-doped carbon nitride (M–CN) materials have recently been investigated from the mainstream of photocatalysis to other emerging fields, including electrocatalysis, organic synthesis, biosensors, and nanozymes. From a fundamental point of view, M–CN is an essential branch of carbon nitride materials and opens a new avenue for the preparation of single-atom catalysts and even endows the materials with new exciting properties. In particular, M–Nx structures as active sites in numerous M–CN materials have been widely demonstrated using both experiments and theoretical calculations. This review summarizes the state-of-the-art preparation methods, characterization techniques, and diverse applications of M–CN. Finally, future perspectives on the fabrication and application prospects of M–CN materials are discussed.

We systematically study the effects of Gd adsorption and intercalation on the electronic band structure of double-layer epitaxial graphene on Si-terminated SiC(0001) by first-principles calculations. We show that Gd adsorption and intercalation exhibit strong effects on the coupling between the graphene layers and between the buffer layer and substrate. Different adsorption/intercalation geometries can result in very different electron band structures. The number of Dirac cones and the positions of the Dirac cones relative to the Fermi level can be effectively manipulated through controlling the Gd adsorption/intercalation geometries. Our calculations provide useful insights to guide the experimental design of graphene-based materials with desirable functionalities for applications.

As a class of metal-free two-dimensional (2D) semiconductor materials, polymeric carbon nitrides have attracted wide attention recently due to its facile regulation of the molecular and electronic structures, availability in abundance and high stability. According to the different ratios of C and N atoms in the framework, a series of CxNy materials have been successfully synthesized by virtue of various precursors, which further triggers extensive investigations of broad applications ranging from sustainable photocatalytic reactions and highly sensitive optoelectronic biosensing. In view of topological structures on their electronic structures and material properties, the as-reported CxNy could be generally classified into two main categories with three- or six-bond-extending frameworks. Owing to the effective n→π* transition in most CxNy materials, the relative energy level of the lone-pair electrons on N atoms is high, which thus endows the materials with the capability of visible light absorption. Meanwhile, the different repeating units, bridging groups and defect sites of these two kinds of CxNy allow them to effectively drive a diverse of promising applications that require specific electronic, interfacial and geometric properties. This review paper aims to summarize the recent progress in topological structure design and the relevant electronic band structures and striking properties of CxNy materials. In the final part, we also discuss the existing challenges of CxNy and outlook the prospect possibilities.

We experimentally investigated the toxicity of stannic oxide nanoparticles (SnO2 NPs) to three freshwater species including Scenedesmus obliquus, Daphnia magna, and Danio rerio. To evaluate effect, toxicological impacts were compared to that of stannic chloride (SnCl4). Based on the actual concentration of Sn, SnO2 NPs suspensions inhibited growth of S. obliquus in a dose-dependent manner, demonstrating a median effect concentration of 2.28 ± 0.53 mg/L. However, SnO2 NP suspensions were found to exhibit limited acute toxicity in D. magna and D. rerio. Moreover, the toxicity of the SnO2 NP suspension was lower than SnCl4 for all three trophic aquatic organisms. Comparison of component-specific contribution to overall toxicity indicated that, in SnO2 NP suspensions, particulate Sn more significantly contributed to toxicity than dissolved Sn-ions. Furthermore, we found that the toxic mechanism of the SnO2 NP suspension involved the induction of oxidative stress by increasing intracellular ROS accumulation.

Z-scheme photocatalytic systems are an ideal band alignment structure for photocatalysis because of the high separation efficiency of photo-induced carriers while simultaneously preserving the strong reduction activity of electrons and oxidation activity of holes. However, the design and construction of Z-scheme photocatalysts is challenging because of the need for appropriate energy band alignment and built-in electric field. Here, we propose a novel approach to a Z-scheme photocatalytic system using density functional theory calculations with the HSE06 hybrid functional. The undesirable type-I g-C3 N4 /MoSe2 heterojunction is transformed into a direct Z-scheme system through boron doping of g-C3 N4 (B-doped C3 N4 /MoSe2 ). Detailed analysis of the total and partial density of states, work functions and differential charge density distribution of the B-doped C3 N4 /MoSe2 heterojunction shows the proper band alignment and existence of a built-in electric field at the interface, with the direction from g-C3 N4 to MoSe2 , demonstrating a direct Z-scheme heterojunction. Further investigation on the absorption spectra reveals a large enhancement of the light absorption efficiency after boron doping. The results consistently confirm that electronic structures and photocatalytic performance can be effectively manipulated by a facile boron doping. Modulating the band alignment of heterojunctions in this way provides valuable insights for the rational design of highly efficient heterojunction-based photocatalytic systems.

An optical 32QAM-OFDM-PON system with different numbers of sub-carriers using discrete multitone (DMT) modulation and demodulation is designed and demonstrated by experiment. Electron-optic generation, directly photoelectric detection, and electrical self-mixing reception of 32QAM-OFDM downstream signals are achieved. 5Gb/s 32QAM-OFDM downlink signals with different numbers of sub-carriers are successfully transmitted over 42 km SMF-28. Peak-to average power ratio (PAPR) characteristic, computational complexity and bit error rate (BER) performance are analyzed. The results show that the sub-carriers numbers of 32QAM-OFDM downlink signals should be carefully selected according to the actual requirements, if spectral efficiency, PAPR characteristic, computational complexity and receiver sensitivity are considered.

The demand for disorder-tolerant quantum logic and spin electronics can be met by generating and controlling dissipationless spin currents protected by topology. Dirac fermions with helical spin-locking surface transport offer a way of achieving such a goal. Yet, surface-bulk coupling can lead to strong Dirac electron scattering with bulk carriers and phonons as well as impurities, assisted by such dissipative channel, which results in “topological breakdown”. Here, we demonstrate that coherent lattice vibrations periodically driven by a single-cycle terahertz (THz) pulse can significantly suppress such dissipative channel in topological insulators. This is achieved by reducing the phase space in the bulk available for Dirac fermion scattering into during coherent lattice oscillations in Bi2Se3. This light-induced suppression manifests as a remarkable transition exclusively in surface transport, absent for bulk, above the THz electric fields for driving coherent phonons, which prolongs the surface transport lifetime. These results, together with simulations, identify the critical role of spin–orbit coupling for the “phase space contraction” mechanism that suppresses the surface-bulk coupling. Imposing vibrational quantum coherence into topological states of matter may become a universal light control principle for reinforcing the symmetry-protected helical transport.

Interactions between defects in graphene and the lattice distortion and electronic charge localization induced by the defect interactions are studied by tight-binding (TB) calculations using the recently developed three-center TB potential model. The interaction between two 5–7 Stone–Wales defects gliding along the zig-zag (ZZ) direction of graphene, which has been observed by experiment, is studied at first to validate the TB calculations. Reconstructed divacancy defect pairs and di-adatom defect pairs separated along the glide ZZ and armchair (AC) directions in graphene, respectively, are then studied. We show that the characteristics (i.e., attractive or repulsive) and the strength of interactions between these defects are dependent on the type of defects and on the direction and distance of the defect separation on graphene. Although elastic interaction due to graphene lattice distortion induced by the defect has significant contribution to the total interaction energy, redistribution of electron char...

Due to the high cost and insufficient resources of lithium, alternative sodium-ion batteries have been widely investigated for large-scale applications. NaFePO4 has the highest theoretical capacity of 154 mA h g-1 among the iron-based phosphates, which makes it an attractive cathode material for Na-ion batteries. Experimentally, LiFePO4 has been highly successful as a cathode material in Li-ion batteries because its olivine crystal structure provides a stable framework during battery cycling. In NaFePO4, maricite replaces olivine as the most stable phase. However, the maricite phase is experimentally found to be electrochemically inactive under normal battery operating voltages (0-4.5 V). We found that partial substitutions of Na with Li stabilize the olivine structure and may be a way to improve the performance of NaFePO4 cathodes. Using the previously developed structural LiFePO4 database, we examined the low-energy crystal structures in the system when we replace Li with Na. The known maricite and olivine NaFePO4 phases are reconfirmed and an unreported phase with energy between them is identified by our calculations. Besides, the Li-doped olivine type compound LixNa1-xFePO4 with mixed alkali ions retains better energetic stability compared with the other two types of structures of the same composition, as long as the proportion of Li exceeds 0.25. The thermodynamic stability of o-type LixNa1-xFePO4 can be further improved at finite temperatures. The primary limitation of the calculations is that we mainly focus on the zero-temperature condition; however, the relative stability of the structures may vary depending on the ambient temperature.

Phase change memory is an excellent candidate for next-generation memory technologies with a high operation speed, but the memory capacity is not very satisfactory, due to which engineers have to add the 3D stacking technology (3D XPoint) for new products. Alternatively, multi-level storage is an easy approach to enable large data density and probably future neuromorphic computing. Lately, K2Sb8Se13 has attracted considerable attention as a multi-level phase change material because it exhibits an interesting amorphous-to-amorphous (polyamorphic) transformation before crystallization, and these two polyamorphic states as well as the crystalline phase show distinct resistances, adding a new data state to the existing “0” and “1”. Understanding and stabilizing this new amorphous state is the key to the application of this material; here, we have investigated these two amorphous states through ab initio simulations. We found that these two states showed obvious differences in the local structures, and the void concentration revealed by the low-electron-density areas indicated stronger interactions between the atomic clusters in the denser phase. The density of states and electron localization function were analyzed and we confirmed that adding electronic holes were largely responsible for the decrease in resistance. In this work, we have discovered the origin of multi-level resistance states in K2Sb8Se13, paving the way for the design of new phase change memory devices based on this material.

Phase-change materials such as Ge–Sb–Te compounds have attracted much attention due to their potential value in electrical data storage. In contrast to the amorphous and crystalline phases, supercooled liquids are far from being deeply understood despite their inevitable role in both amorphization and crystallization processes. To this end, we have studied the dynamics properties and structural characteristics of liquid and supercooled liquid Ge3Sb2Te6 during the fast cooling process. As the temperature decreases, chemical bonds become more homogeneous, but coordination numbers of Ge, Sb and Te atoms change very little. Meanwhile, the structural order of short-range configuration is obviously enhanced. Further studies suggest that Ge-centered, Sb-centered and Te-centered configurations change to the more ordered defective octahedrons mainly by adjusting the bond-angle relationship and bond length, rather than just by changing the coordination environment. It is the more ordered octahedrons that promote the formation of medium-range order. Our findings provide a deep insight into the origin of local structural order in supercooled liquid Ge3Sb2Te6, which is of great importance for the comprehensive understanding of amorphization and crystallization processes.

The adsorption and wetting on quartz surfaces by aqueous solutions of xylyl-substituted biquaternary ammonium salt gemini surfactants with different spacer groups (C3 and C6), have been investigated. The interfacial properties of surfactant solutions such as contact angle, adhesional tension (γLV cos θ), quartz–water interfacial tension (γSL) as well as adhesion work (WA) have been estimated. The obtained results show that C3 and C6 have similar adsorption behavior on quartz surfaces. Before critical micelle concentration (cmc) is reached, the contact angles of gemini surfactants slowly increase with the increasing concentration, and the adsorption amount at the water–air interface is almost the same as those at a quartz–water interface. After reaching cmc, the gemini surfactant Cn molecules form a more compact adsorption film through bending the flexible spacer chain, instead of forming a bi-layer. As a result, a further increase in quartz–liquid interfacial tension (γSL) and a consequent increase in contact angle have been observed after cmc. Gemini C6 shows a stronger ability towards hydrophobic modification at a quartz surface than C3, demonstrating the contribution of the longer methylene spacer to the hydrophobic modification of the quartz surface.

New magnetic materials for energy and information-processing applications are of paramount importance in view of significant global challenges in environmental and information security. The discovery and design of materials requires efficient computational and experimental approaches for high throughput and efficiency. When increasingly powerful computational techniques are combined with special non-equilibrium fabrication methods, the search can uncover metastable compounds with desired magnetic properties. Here we review recent results on novel Fe-, Co- and Mn-rich magnetic compounds with high magnetocrystalline anisotropy, saturation magnetization, and Curie temperature created by combining experiments, adaptive genetic algorithm searches, and advanced electronic-structure computational methods. We discuss structural and magnetic properties of such materials including Co– and/or Fe–X compounds (X = N, Si, Sn, Zr, Hf, Y, C, S, Ti, or Mn), and their prospects for practical applications.

In this paper, we study function spaces defined via dyadic energies on the boundaries of regular trees. We show that correct choices of dyadic energies result in Besov-type spaces that are trace spaces of (weighted) first order Sobolev spaces., Comment: 37 pages

Studying the characteristics of new particle formation (NPF) is conducive to exploring the impact of atmospheric particulate matter on the climate, environment, and human health. The particle number size distributions (5.6–560 nm) of aerosols were measured using a fast mobility particle sizer (FMPS) from 1 to 11 May 2019. The clean atmosphere was one of the basic conditions for the occurrence of this continuous new particle formation events. It started between 9:00 and 12:00, and it mainly ended after 20:00. The growth rate (GR) and condensation sink (CS) values in Hefei were 2.98 ± 0.97 nm·h−1 and (3.0 ± 0.4) × 10−2 s−1, respectively. Back trajectory clustering analysis revealed that the mass concentration of the air masses from the southeastern part of Henan Province and the southern part of Anhui Province surrounding the study area were relatively high. The analysis results of the potential source contribution function (PSCF) and the concentration weighted trajectory (CWT) methods show that in addition to local pollution, the long-distance transport of pollutants in the Yangtze River Delta (YRD) greatly contributed to the accumulation modal particulate concentration in Hefei. Moreover, the population affected by PM2.5 during the observation period reached 8.19 × 104, accounting for 1.08% to the total population in Hefei. The premature death cases associated with PM2.5 reached 8.35 × 102. This study is helpful to understand the main influencing factors of consecutive NPF events and the health risks of fine particles.

Aims The redistribution of forest gaps based on solar radiation and precipitation (mainly rainfall and snowfall) can create heterogenous microenvironments inside and outside the gaps. Here, we investigated the effects of forest gaps on carbon (C), nitrogen (N) and phosphorus (P) stoichiometry in decaying logs by altering the microenvironments. Methods Minjiang fir (Abies faxoniana) logs of decay classes I–V were incubated in situ on the floor under the gap center (GC), gap edge (GE) and closed canopy (CC) in a subalpine forest in the eastern Qinghai-Tibet Plateau. The C, N and P concentrations in decaying bark, sapwood and heartwood were measured in August from 2013 to 2016. Important Findings Our results showed that the N concentration in bark decreased from the CC to the GC, while the opposite trend was found in sapwood and heartwood. Additionally, the C/N ratio in sapwood and heartwood of decay classes IV and V decreased from the CC to the GC, and the N/P ratio in heartwood of decay class V increased from the CC to the GC, implying that forest gaps have strong effects on C/N/P stoichiometry in highly decayed logs. Briefly, highly decayed logs are more susceptible to the microenvironment, and the proportion of highly decayed logs under the CC or the GC should be appropriately adjusted if necessary.

The coronavirus disease-19 (COVID-19) pandemic caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is rampant in the world and is a serious threat to global health. The SARS-CoV-2 RNA has been detected in various environmental media, which speeds up the pace of the virus becoming a global biological pollutant. Because many engineered nanomaterials (ENMs) are capable of inducing anti-microbial activity, ENMs provide excellent solutions to overcome the virus pandemic, for instance by application as protective coatings, biosensors, or nano-agents. To tackle some mechanistic issues related to the impact of ENMs on SARS-CoV-2, we investigated the molecular interactions between carbon nanoparticles (CNPs) and a SARS-CoV-2 RNA fragment (i.e., a model molecule of frameshift stimulation element from the SARS-CoV-2 RNA genome) using molecular mechanics simulations. The interaction affinity between the CNPs and the SARS-CoV-2 RNA fragment increased in the order of fullerenes < graphenes < carbon nanotubes. Furthermore, we developed quantitative structure–activity relationship (QSAR) models to describe the interactions of 17 different types of CNPs from three dimensions with the SARS-CoV-2 RNA fragment. The QSAR models on the interaction energies of CNPs with the SARS-CoV-2 RNA fragment show high goodness-of-fit and robustness. Molecular weight, surface area, and the sum of degrees of every carbon atom were found to be the primary structural descriptors of CNPs determining the interactions. Our research not only offers a theoretical insight into the adsorption/separation and inactivation of SARS-CoV-2, but also allows to design novel ENMs which act efficiently on the genetic material RNA of SARS-CoV-2. This contributes to minimizing the challenge of time-consuming and labor-intensive virus experiments under high risk of infection, whilst meeting our precautionary demand for options to handle any new versions of the coronavirus that might emerge in the future., Graphical Abstract ga1

Ketamine (KET) analogs are increasingly emerging as new psychoactive substances (NPS). The present report describes the first detection of the KET analog, 2-fluorodeschloroketamine (2F-DCK), in influent samples collected from nine wastewater treatment plants in seven major Chinese cities from 2018 to 2020 by wastewater-based epidemiology (WBE). An analytical method based on solid-phase extraction and subsequent gas chromatography-mass spectrometry was developed for the detection of 2F-DCK and KET. The stability experiments showed that 2F-DCK and KET remained stable in wastewater for 15 days at room and frozen temperatures, and at two pH values (pH = 7 and pH = 2), with residue amounts between 90% and 110%. KET was detected in all samples, whereas 2F-DCK was detected in only four samples: from Guangzhou in 2018, Shenzhen in 2019, and Quanzhou and Nanning in 2020, indicating that 2F-DCK has been used as early as 2018 in China. The renal clearance of 2F-DCK was predicted based on the quantitative structure-pharmacokinetic relationship model, which was used to calculate an excretion factor of 3.7. The 2F-DCK consumption in four cities ranged from 3.71 ± 0.05 to 55 ± 0.09 mg/day/1000 inh, and KET ranged from 1.3 ± 0.04 to 76.5 ± 4.63 mg/day/1000 inh. This is the first study to investigate 2F-DCK by WBE, which provides relevant real-time data on the growth of NPS use, as well as useful information for the government to develop new policies.

The impacts of humic substances (HS) on the aquatic stability and toxicity of nano‑cerium dioxide (nCeO2) to three organisms with different exposure characteristics were investigated. Addition of HS to suspensions of nCeO2 lowered the surface zeta potential of the particles, reduced their hydrodynamic size, and increased the energy barrier as indicated by the total potential energy profile. This resulted in a more stable suspension compared to suspensions without HS added. Moreover, a higher concentration of HS further stabilized nCeO2 in the suspension. Acute toxicity of the suspensions to the unicellular green alga Raphidocelis subcapitata and to the crustacean Chydorus sphaericus was lower as compared to exposure without HS added. The acute toxicity of nCeO2 suspensions to the zebrafish (Danio rerio) eleutheroembryo was on the other hand significantly enhanced (additive and synergistic) upon increasing HS concentration. Our findings emphasize that HS is important to stabilize the nano-suspensions and that its impact on nCeO2 toxicity differs across different aquatic organisms. Emphasizing the exposure characteristics of each of the organisms selected from the trophic levels can explain how particle stability impacts particle toxicity.

The complex interplay between energetic and kinetic factors that governs the phase and morphology selections can originate at the earliest stage of crystallization in the amorphous parent phases. Because of the extreme difficulties in capturing the microscopic nucleation process, a detailed picture of how initial disordered structures affect the transformation pathway remains unclear. Here, we report the experimental observation of widely varying phase selection and grain size evolution during the devitrification of a homogeneous melt-spun glassy ribbon. Two different crystalline phases $\ensuremath{\theta}\text{\ensuremath{-}}{\mathrm{Al}}_{5}\mathrm{Sm}$ and $\ensuremath{\varepsilon}\text{\ensuremath{-}}{\mathrm{Al}}_{60}{\mathrm{Sm}}_{11}$ are found to form in the different regions of the same metallic glass (MG) ribbon during the devitrification. The grain size of the $\ensuremath{\varepsilon}\text{\ensuremath{-}}{\mathrm{Al}}_{60}{\mathrm{Sm}}_{11}$ phase shows a strong spatial heterogeneity. The coarse-grained $\ensuremath{\varepsilon}\text{\ensuremath{-}}{\mathrm{Al}}_{60}{\mathrm{Sm}}_{11}$ phase coupled with the small volume fraction of the $\ensuremath{\theta}\text{\ensuremath{-}}{\mathrm{Al}}_{5}\mathrm{Sm}$ phase is preferably formed close to the wheel side of the melt-spun ribbon. Combining experimental characterization and computational simulations, we show that phase selection and microstructure evolution can be traced back to different types and populations of atomic clusters that serve as precursors for the nucleation of different crystalline phases. Inhomogeneous cooling rates cause different structure orders across the glass sample during the quenching process. Our findings provide direct insight into the effect of structural order on the crystallization pathways during the devitrification of MG. It also opens an avenue to study the detailed nucleation process at the atomic level using the MG as a platform and suggests the opportunity of microstructure and property design via controlling the cooling process.

Herein we systematically examined the roles of water chemistry (pH, dissolved organic carbon (DOC), and divalent cations) and particle surface functionality that control the aqueous stability, aggregation, and toxicity of engineered nanoplastic particles in simulated natural environmental conditions. Model polystyrene latex nanoparticles (PLNPs) with three different functional groups, namely unmodified (uPLNPs), amine-modified (aPLNPs), and carboxyl-modified (cPLNPs), were investigated. Results indicate that the presence of only DOC increased the surface charge and exhibited negligible effects on the size distribution of the PLNPs in aqueous suspensions. The presence of the divalent cations (Ca2+ and Mg2+) was observed to decrease the surface charge and increase the size of the PLNPs. The coexistence of DOC and the divalent cations enhanced the extent of aggregation of the PLNPs in the water columns. The surface modification and pH were sensitive factors influencing the stability of PLNPs during long-term suspension when DOC and the divalent cations coexisted. Direct visual further testified the conclusions on the combined effects of solution and surface chemistry parameters. Furthermore, in situ transmission electron microscope observations revealed that the enhancement of PLNP aggregation in the presence of DOC and the divalent cation was caused by bridge formation. Toxicity test indicated the PLNPs exhibited acute toxicity and physical damage to Daphnia magna. The more complex the solution conditions, the more toxicity the aPLNPs and cPLNPs. Analysis of mode of toxic action implied that the PLNPs mainly caused the accumulation of oxidative damage to the gut of D. magna.

Unremitting efforts have been made to develop high-performance photoelectrochemical (PEC) water-splitting system to produce clean hydrogen fuel using sunlight. In this work, a novel way, combining highly-ordered nanowires (NWs) structure and piezotronic effect of p-type ZnO has been demonstrated to dramatically enhance PEC hydrogen evolution performance. Systematic characterizations indicate that the Sb atoms uniformly dope into ZnO NWs and substitute Zn sites with the introduction of two zinc vacancies to form the shallow acceptor SbZn–2VZn complex. Detailed synchrotron-based X-ray absorption near-edge structure (XANES) experiments in O K-edge and Zn L-edge further confirm the formation of the complex, and theoretical calculation verifies the Sb5+ state dominating the complex. The optimal photocurrent density of the 0.2Sb/ZnO-anneal NWs can reach −0.85 mA/cm2 (0 VRHE) which is 17.2 times larger than that of the n-ZnO NWs under sunlight illumination (100 mW/cm2). Furthermore, the piezotronic effect can be introduced to regulate the charge separation and transfer in the ZnO NWs through modulating the band structure near the interface. The photocurrent density can further increase to −1.08 mA/cm2 (0 VRHE) under a 0.6% tensile strain, which is 27.4% enhancement with respect to the ZnO sample without strain. These results provide an efficient way to design and develop high-performance photoelectrodes toward PEC hydrogen evolution.

Fiber reinforced concrete has been a widely applied durable material in ground structures or as the primary support in underground structures in the form of shotcrete. Whereas, fiber reinforced concrete was seldom utilized as secondary lining in underground structures, much less the polypropylene fiber reinforced concrete. Currently, many researches about fiber reinforced concrete have attempted to study tunnel linings behavior mostly in static state but fiber reinforced concrete has more advantages in seismic dynamic circumstance. A shaking table-based method to determine the behavior of polypropylene fiber reinforced concrete as tunnel lining can be the ideal method to study its response mechanism in seismic dynamic states. This paper presents results from a series shaking table tests on scaled tunnel models with the plain concrete (PC), steel reinforced concrete (RC) and polypropylene fiber reinforced concrete (PFRC) under increasing seismic intensities excitations. This research aims to explore the polypropylene fiber reinforced concrete as secondary lining reducing the seismic response intensity of tunnel structure. The comparison demonstrates that low tensile strength and brittle behavior at low strain are the two significant shortcomings of plain concrete. Concrete destruction, mortar destruction and cement pastes destruction are the three levels can describe the damage process of plain concrete. The three main roles of polypropylene fiber in concrete lie in polypropylene fiber strength, toughness and resistance to split. Polypropylene fiber changes the brittle behavior of PC and the damage patterns of RC along with the distribute paths of cracks. Besides, polypropylene fiber is able to effectively minimize the amount of initial micro cracks, postpone the appearance of new cracks, prevent the propagation of macro cracks and relieve the stress concentration at the ends of fibers. Polypropylene fiber allows tunnel lining to generate smaller deformations and strains to resist deformations of surrounding rock, which is more suitable to be applied in the large deformation sections of tunnel lining in soft surrounding rock. It is important to choose the suitable lining materials in terms of seismic intensity to take full advantage of the aseismic performance. The above research results can provide reference for polypropylene fiber reinforced concrete design and further research as tunnel lining.

In recent years, some arguments about the existence of medium-range order (MRO) in the Zr-Rh system have been put forward. However, research on the structural features of the Zr-Rh binary alloy at the atomic level is still lacking. This study uses ab initio molecular dynamics simulations to systematically study the local structures of Zr77Rh23 from the liquid to the glassy states. Pair correlation function (PCF), coordination number (CN), Honeycutt–Anderson(HA) index, bond-angle distribution functions, and the Voronoi tessellation method are used to reveal a clear icosahedral-like configuration in the amorphous Zr77Rh23 alloy. It is noteworthy that the splitting in the second peak of the partial PDF implies the existence of a medium range order (MRO) in the Zr77Rh23 system. We obtain the local order in three-dimensional atomic density distributions by using a new atomistic cluster alignment (ACA) method. Interestingly, a Bergman-type MRO is observed in the glassy Zr77Rh23. Furthermore, the spatial distribution and connections of icosahedral-like clusters are shown to further demonstrate the MRO network. Our findings shed light on the nature of atomic local structures of amorphous Zr77Rh23 alloy and have important implications to understanding the formation of various MROs in metallic glasses.

For lithium-sulfur batteries (LSBs), the dissolution of lithium polysulfide and the consequent "shuttle effect" remain major obstacles for their practical applications. In this study, we designed a new cathode material comprising MoSe2/graphene to selectively adsorb polysulfides on the selenium edges and thus to mitigate their dissolution. More specifically, few-layered MoSe2 was first grown on nitrogen-doped reduced graphene oxide (N-rGO) using the chemical vapor deposition method and then infiltrated with sulfur as the cathode for LSBs. An initial capacity of 1028 mA h g-1 was achieved for S/MoSe2/N-rGO at 0.2 C, higher than 981 and 405.1 mA h g-1 for pure graphene and sulfur, respectively, along with enhanced cycling durability and rate capability. Moreover, the density functional theory simulation, in addition to the experimental adsorption test, X-ray photoelectron spectroscopy analysis, and transmission electron microscopy technique, reveals the dual roles that MoSe2 plays in improving the performance of LSBs by functioning as the binding sites for lithium polysulfides and as the platform that enables fast Li-ion diffusion by reducing its diffusion barrier. The reported finding suggests that the transition-metal selenides could be an efficient alternative material as the cathode for LSBs.

The formation possibility of a new (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramics (ZHC-1) was first analyzed by the first-principles calculations and thermodynamical analysis and then it was successfully fabricated by hot pressing sintering technique. The first-principles calculation results showed that the mixing enthalpy of ZHC-1 was 5.526 kJ/mol and the mixing entropy of ZHC-1 was in the range of 0.693R–1.040R. The thermodynamical analysis results showed that ZHC-1 was thermodynamically stable above 959 K owing to its negative mixing Gibbs free energy. The experimental results showed that the as-prepared ZHC-1 (95.1% relative density) possessed a single rock-salt crystal structure, some interesting nanoplate-like structures, and high compositional uniformity from nanoscale to microscale. By taking advantage of these unique features, compared with the initial metal carbides (ZrC, NbC, TiC and VC), it showed a relatively low thermal conductivity of 15.3 ± 0.3 W/(m⋅K) at room temperature, which was due to the presence of solid solution effects, nanoplates and porosity. Meanwhile, it exhibited the relatively high nanohardness of 30.3 ± 0.7 GPa and elastic modulus of 460.4 ± 19.2 GPa and the higher fracture toughness of 4.7 ± 0.5 MPa m1/2, which were attributed to the solid solution strengthening mechanism and nanoplate pullout and microcrack deflection toughening mechanism.

Metformin has been widely used as an oral drug for the treatment of diabetes mellitus. However, its consumption can be influenced by many economic and social factors. In this study, we investigated the spatial consumption pattern of metformin in China through wastewater-based epidemiology (WBE) approach. Influent wastewater samples were collected from 21 wastewater treatment plants (WWTPs) in 19 cities of the northeast China. A method using solid-phase extraction combined with N-Methyl-bis (trifluoroacetamide) derivatization for GC-MS detection was applied for metformin analysis. In 21 days, metformin showed high stability in wastewater at 24 °C and −20 °C. The mean concentrations of metformin in all WWTPs ranged from 2.42 μg L−1 to 53.6 μg L−1. The consumption of metformin was 0.66–15.6 mg d−1 capita−1 with the mean value of 5.54 ± 4.28 mg d−1 capita−1. The prevalence of metformin ranged from 0.09% to 2.10% with an average of 0.74%. Both the consumption and prevalence of metformin displays significant spatial variations in northeast China. A statistical correlation analysis indicated that the consumption of metformin increases with the decrease of per capita disposable income of urban residents. To further predict the use of metformin in China, we developed a regress model and depicted a consumption map. The annual consumption of urban residents in Chinese provinces range from 1085-63,828 kg yr−1 with mean value of 25,347 kg yr−1, which would provide a certain reference value for public health care and diabetes control.

Epixylic vegetation may be important in dead wood decay by altering the microenvironment and, thereby, microbial communities in logs. However, the interaction between epixylic vegetation and dead wood microbial communities remains poorly known. Therefore, repeated experimental epixylic (bryophyte-dominated) vegetation removal (ERM) from logs of the fir Abies faxoniana across a wide range of decay classes (I–V) was conducted on the eastern Tibetan Plateau. The dynamics of the microbial community were separately measured in heartwood, sapwood and bark using the phospholipid fatty acid analysis (PLFA) method. Our results showed that the effects of ERM on the microbial community depended greatly on the three log components and sampling seasons but less on decay class. (1) The absence of epixylic vegetation generally enhanced the total microbial biomass and Sørensen similarity in bark, whereas it had a more complicated effect on those in heartwood and sapwood. Specifically, the response to ERM became progressively stronger from winter until the late growing season. (2) ERM increased the total percentage of Gram-negative bacteria and fungi in heartwood and upper side sapwood and decreased their percentages in bark. (3) The moisture content and pH of the logs were good predictors and likely drivers of the dynamic patterns of the microbial community composition. Our findings demonstrate strong and partly consistent interactions between epixylic vegetation and microbial communities. Further in-depth research should reveal how these interactions feed back to the decomposition process of logs and thereby to carbon and nutrient cycles in the alpine forest ecosystem.

The primary objective of this study is to incorporate the deep reinforcement learning (DRL) technique in conflict detection and resolution (CD&R) control strategies to generate an optimised trajectory for air traffic controllers as reference, in order to improve efficiency and reduce the amount of heading angle change. A DRL environment which can be applied to CD&R agent training is developed. The agent receives the current state of multiple aircrafts in a sector and generates an action to change the heading angle of an aircraft to avoid conflict. A K-Control Actor-Critic algorithm is proposed to limit the number of control times and a two-dimensional continuous action selection policy is utilised. The simulation results show the feasibility of DRL applied in CD&R and there is an obvious advantage in computational efficiency.

AZ31 magnesium alloy was produced via variable-plane rolling (VPR) under different temperatures. The effects of rolling temperature on the microstructure, texture and mechanical properties were investigated. A double-peak basal texture was formed during VPR treatment. Dynamic recrystallization (DRX) was observed during the VPR treatment, and it can reduce the texture intensity owing to the coalescence of sub-grains. Four types of twins were observed in the VPR treatment: {10-12} extension twins, {10-13}, {10-11} contraction twins and {10-11}-{10-12} double twins. The suitable temperature of AZ31 magnesium alloy for VPR treatment is determined as 623 K through experiments with tensile yield strength of 240 MPa, compressive yield strength of 162 MPa and elongation of 13%. Owing to the important impact of temperature on mechanical properties, the alloy was further VPRed with a decrease in temperature pass-by-pass. The high temperature of 623 K at the initial passes randomized the texture, which led to notably high ductility.

Chalcogenide alloys in pseudobinary line between Sb2Te3 and GeTe are extensively utilied in phase change memories for optical and electronic contrast between crystalline and amorphous phases. Different from the crystalline structure, the understanding of amorphous structures is still insufficient due to disorder and distortion. By employing first-principle molecular dynamics simulations and atomistic cluster alignment analysis, the short-range orders and the associated distortions of amorphous Sb2Te3, Ge1Sb2Te4, Ge2Sb2Te5, Ge3Sb2Te6 and GeTe are investigated to explore the origin of nature difference. The results reveal that Ge Ge and Sb Sb bonds present a notable competitive mechanism with GeTe content. The GeTe content has a great influence on Ge- and Te-centered short-range orders but little influence on the structures of Sb-centered clusters, especially for the octahedral sites and unidentified structures. The tetrahedrons in Ge-centered clusters of each alloy show a close proportion, but the fraction of tetrahedrons in total clusters increases with the increasing GeTe content due to the increase in the ratio of Ge atom. As for the distortions of clusters, the distorted tetrahedrons in Ge2Sb2Te5 are closest to the standard tetrahedron, the Peierls distortion of Ge-centered 6-fold octahedron reduces with an increase in GeTe content whereas that of Sb-centered 6-fold octahedron shows a little change. Additionally, it is found that GeTe content can inhibit the formation of nanocavity but contribute to the formation of the odd rings. Our findings deepens the understanding of amorphous structures, which can promote the design and application of phase-change materials.

Phase change memory is an emerging nonvolatile memory technology, recently becoming the center of attention to bridge the speed gap between fast dynamic random access memory and slow flash-based solid-state drives. Lately, CrGeTe3 has been investigated as a special phase change material with an inverse resistance and density change. This material has excellent properties such as good thermal stability, ultralow-energy glass formation process and almost zero mass-density change upon crystallization. Here, we analyzed the amorphous structure of this abnormal material in detail through ab initio simulations and discovered that the metallic-like tight atomic packing is the origin of the high carrier concentration and high mass density in the amorphous phase. Furthermore, the bonding analysis confirms that it is the short Cr–Cr bonds that lead to high packing efficiency in the amorphous local order. Our results discovered the material gene of the amorphous CrGeTe3, paving the way for the design of high-performance memory devices based on this material.

The vector nature of dissipative-soliton-resonance (DSR) pulses is numerically investigated in an all-normal-dispersion Yb-doped fiber laser mode-locked by the nonlinear polarization rotation technique. We calculate the polarization ellipses of the DSR pulse throughout the cavity, which shows that the polarization state varies during the propagation. The features of pulse polarization are also displayed on the Poincaré sphere. The impact of nonlinear birefringence on the polarization evolution is analyzed. Furthermore, we find that the polarization state is not uniform across a DSR pulse at a fixed intracavity position. The flat-top part of the pulse has a nearly fixed polarization, while its leading and trailing edges feature polarization states that vary with time. The peak power ratio of the two orthogonal polarization components in the pulse is limited in the range from 4 to 31. Our simulation results offer insight into the polarization properties of DSR pulses in mode-locked fiber lasers containing polarization discrimination devices.

A numerical multiscale model is used to resolve the high computation complexity in the ac loss calculation of large-scale superconducting devices and proves advantageous with regard to time and memory requirements. In the multiscale model, the background field estimation method is of crucial importance to the calculation accuracy. In this paper, we propose four new background field estimation methods, including the Jacobi Gauss- Seidel hybrid and iteration methods, to improve the accuracy and expand the application scope of the multiscale model. A high temperature superconducting solenoid magnet is used to test the performance of these four methods and the results are compared with those of the H-formulation reference model and the multiscale model with a Jo uniform background field estimation method. Results show that in the 19 A/50 Hz ac transport current test case: the Jacobi Gauss- hybrid and iteration methods reduce the error of the ac loss mean value/peak value to 7.88%/5.89%, 5.71%/2.4%, 3.22%/1.22%, and 1.83%/0.69% with the total time cost reduced by 15.7, 8.9, 13.5, and 7.8 times. The multiscale model is expected to achieve even higher accuracy in applications where the ac loss is relatively small due to its coincidence property. The greatly improved accuracy makes the multiscale model a reliable substitute for the H-formulation model. In addition, the idea of iteration and back substitution in background field correction widely expands the application scope of the multiscale model. Alternative background field estimation methods allow the multiscale model to be applied flexibly according to the requirement of the calculation speed and accuracy. The feature of small degrees of freedom resolves the high computation complexity of the ac loss calculation model and reduces the memory requirement. All these merits make the multiscale model competitive in the calculation of ac loss.

The adsorption of xylyl-substituted biquaternary ammonium salt Gemini surfactants with different spacer (C3 and C6) at polytetrafluoroethylene (PTFE) and polymethylmethacrylate (PMMA) surfaces has been investigated and the different adsorption parameters such as surface tension, contact angle, adhesional tension, solid-water interfacial tension and work of adhesion have been estimated. The results show that C3 and C6 have similar adsorption behaviors at PTFE and PMMA surfaces. C3 and C6 adsorb gradually at a PFTE-water interface via hydrophobic interactions and the adsorption amounts at the water-air interface are almost three times higher than those at the PTFE-water interface due to the steric hindrance effect. However, the contact angle keeps constant throughout the experimental concentration range because the decrease in surface tension just counterbalances the decrease in PFTE-water interfacial tension. On the other hand, C3 and C6 adsorb at the PMMA surface via polar interactions between xylyl and functional groups of PMMA before CMC. Similar to PTFE, the increase in PMMA-water interfacial tension compensates the decrease in surface tension and the contact angle also shows a stationary value before the CMC. A bi-layer structure of C3 and C6 will be formed at the PMMA-water interface via hydrophobic interaction and PMMA-water interfacial tension decreases consequently after the CMC, which results in the decrease in contact angle.

The crystal structures of boron hydrides in a pressure range of 50-400 GPa were studied using the genetic algorithm (GA) method combined with first-principles density functional theory calculations. BH4 and BH5 are predicted to be thermodynamically unstable. Two new BH2 structures with Cmcm and C2/c space group symmetries, respectively, were predicted, in which the B atoms tend to form two-dimensional sheets. The calculated band structures showed that in the pressure range of 50-150 GPa, the Cmcm-BH2 phase has very small gaps, while the C2/c-BH2 phase at 200-400 GPa is metallic. The superconductivity of the C2/c-BH2 structure was also investigated, and electron-phonon coupling calculations revealed that the estimated Tc values of C2/c-BH2 are about 28.18-37.31 K at 250 GPa.

Phase-change material such as Ge 2 Sb 2 Te 5 is usually utilized to store data due to the pronounced contrast in optical and electrical properties between crystalline and amorphous phases. As the density differs in the two phases, it is necessary to explore the influence of pressure on the structures of Ge 2 Sb 2 Te 5 , especially for the supercooled liquid which is an inevitable state in the formation of the two phases. The short-range structures in supercooled liquid Ge 2 Sb 2 Te 5 under compression have been investigated by using ab initio molecular dynamics simulation. The supercooled liquid eventually changes to a solid with an increase in pressure. During the process, tetrahedrons decrease slightly, revealing that tetrahedral structures are insensitive to the pressure. Octahedrons increase as the pressure is less than 3.7 GPa and then decrease, suggesting that a moderate pressure can promote the formation of octahedrons. The body-centered-cubic, face-centered-cubic and hexagonal closed-packed structures are observed at 9.9 GPa and then increase gradually. Additionally, it is noticed that Sb- and Te-centered clusters prefer Ge-centered clusters to forming the high-coordinated short-range structures during the compression process. Our research make us aware of the effects of pressure on short-range structures in supercooled liquid, which is of great importance in the application of phase-change materials.

The present study investigated the impacts of dissolved organic matters (DOM) on joint toxicity involved in zinc oxide nanoparticles (ZnO NPs) and tetrabromobisphenol A (TBBPA) at relevant low-exposure concentrations (1 mg/L). It was found that ZnO NPs in single and combined systems exhibited severe inhibition effects on a freshwater microalgae Scenedesmus obliquus. However, the presence of DOM slightly alleviated the growth inhibition toxicity induced by the binary mixtures of ZnO NPs and TBBPA. Ultrastructure analysis revealed that ZnO NPs caused structural damage to cells, including plasmolysis, membrane destruction, and the disruption of thylakoid in the chloroplast, regardless of the presence of coexisting substances. Oxidative stress biomarker quantitative analysis and in situ observations indicated that the massive accumulation of reactive oxygen species in the binary mixtures of ZnO NPs and TBBPA caused severe oxidative damage, but the presence of DOM significantly mitigated the damage.

Transition metal oxides have attracted a lot of interest for the high energy density in asymmetric supercapacitors, but the fast capacity fading, low electrical conductivity and hard clean industrialization still limit the practical applications. In order to overcome the challenge, a novel type of polyoxometalate-assisted hydrothermal strategy for the synthesis of manganese dioxide as an example for asymmetric supercapacitors is reported. The samples are prepared in one step fashion, avoiding complicated equipment and acid corrosion process simultaneously, which are fully researched the morphology, chemical components and the surface area thereby finding its impact on electrochemical performance. Results in electrochemical test demonstrate that the α-MnO2 have good capacitance (235 F g–1) in neutral electrolytes. The asymmetric capacitors assembled by manganese dioxide and activated carbon (AC) as electrode materials possessed large specific energy (27.6 Wh kg–1 at 200 W kg–1 and 19.4 Wh kg–1 at 5000 W kg...

A comprehensive investigation of ozone, its precursors as well as aerosols in the low troposphere was conducted over the University of Chinese Academy of Sciences site (abbreviated as UCAS site, a northern suburban site) in Beijing during the period of October 26 to November 6, 2014, with a focus on the comparison between polluted and clean conditions. The vertical profiles of ozone and aerosol extinction coefficients in the low troposphere were measured by differential absorption lidar, and the tropospheric vertical column densities (VCDs) as well as vertical profiles of HCHO and NO2 were measured by ground-based Multi-Axis Differential Optical Absorption Spectroscopy (MAX-DOAS). O3 in the boundary layer (0.3–1.0 km) had a positive gradient with height and presented a stratified structure at night on haze days, in contrast to a uniform distribution during clean episodes. The polluted conditions were characterized by higher levels of atmospheric pollutants (O3, aerosol, HCHO and NO2) and more dynamic variations with respect to clean periods. During lightly to moderately polluted periods, elevated concentrations of O3 within the boundary layer were observed with a maximum exceeding 60 ppbv. In haze days, the air masses from urban Beijing and southern Hebei industrial and urbanized areas could bring large amounts of precursors, enhancing O3 formation over the lidar site. The photochemical production of O3 within the boundary layer was controlled by a VOC-limited regime in haze days and turned into a mixed-VOC-NOx-limited regime on clean days. According to sensitivity analysis, when air masses came from southern polluted regions, the sensitivity of ozone production was dominated by VOC-limited regime. The reduction of VOC emissions from urban Beijing and Hebei industrial and urbanized areas would favor the mitigation of O3 pollution at UCAS site.

Tailored design/fabrication of electroanalytical materials with highly-active exposed crystal planes is of great importance for the development of electrochemical sensing. In this work, combining experimental and theoretical efforts, we reported a facile strategy to fabricate TiO2 nanocrystals with tunable electrochemical performance for heavy metal detection. Density functional theory (DFT) calculations indicated that TiO2 (001) facet showed relative larger adsorption energy and lower diffusion energy barrier toward heavy metal ions, which is favorable for obtaining better electrochemical stripping behaviors. Based on this prediction, a series of TiO2 nanocrystals with different ratios of exposed (001) and (101) facets were synthesized. Electrochemical stripping experiments further demonstrated that with the increase of the percentage of exposed (001) facet, the sensitivity toward Pb(II) and Cd(II) was increased accordingly. When the percentage of exposed (001) facet was increased from 7% to 80%, the sensitivity increased by 190% and 93% for Pb(II) and Cd(II), respectively. Our work provides an effective route to construct advanced electroanalytical materials for sensing.