As one of the most cost-effective and sustainable methods for contaminants' removal, sequestration and/or detoxification, phytoremediation has already captured comprehensive attention worldwide. Nevertheless, the accurate effects of various spatial pattern in enhancing phytoremediation efficiency is not yet clear, especially for the polluted mining areas. This study designed nine planting patterns (monocropping, double intercropping and triple intercropping) of three indigenous plant species (Setaria viridis (L.), Echinochloa crus-galli (L.) and Phragmites australis (Cav.) Trin. ex Steud.) to further explore the effects of plants spatial pattern on phytoremediation efficiency. Considering the uncertainties of the residual contaminants' concentration (RCC) caused by soil anisotropy, permeability and land types, the interval transformation was introduced into the plant uptake model to simulate the remediation efficiency. Then multi-criteria decision analysis (MCDA) were applied to optimal the planting patterns, with the help of criteria of (a) the amount of heavy metal absorption; (b) the concentration of residual contaminant in soil; (c) root tolerance of heavy metals; (d) the total investment cost. Results showed that (1) the highest concentrations of Zn, Cd, and Pb of the polluted area were 7320.02, 14.30, 1650.51 mg kg⁻¹ (2) During the 180 days simulation, the highest RMSE of residue trace metals in soil are 3.02(Zn), 2.67(Pb), 2.89(Cd), respectively. (3) The result of IMCDA shows that the planting patterns of Setaria viridis, Echinochloa crus-galli and Phragmites australis in alternative a9 (269 mg kg⁻¹ year⁻¹) had the highest absorption rate of heavy metals compared with a7 (235 mg kg⁻¹ year⁻¹) and a2 (240 mg kg⁻¹ year⁻¹). After 20 years of remediation, the simulated RCC in a9 is far below the national standard, and the root toxicity is 0.12 (EC ≤ EC₂₀). In general, the optimal alternative derived from interval residual contaminant concentration can effectively express the dynamic of contaminant distribution and then can be effectively employed to evaluate the sustainable remediation methods.

Alternative transportation fuels (ATFs) can reduce air pollution. However, the influence of conventional fuels—diesel and gasoline, and particularly ATFs on photochemical air pollution is not well-characterized, limiting assessments of ATFs and air quality. This is mainly due to frequent use of lumped chemical mechanisms by related atmospheric modeling. Here we hypothesized that applying a chemical mechanism that is specifically developed according to both emission fractions and photochemical ozone creation potential of volatile organic compounds (VOCs) is key to gaining reliable insights into the impact of transportation fuels on photochemistry. We used a heterogeneous chemical mechanism with 927 reactions and relatively detailed emission inventories to specifically meet the requirements for reliable simulation of the effect of exhaust emissions from vehicles fueled by selected model fuels—diesel, gasoline, and mixtures of 15% gasoline with 85% ethanol (E85) or 85% methanol (M85)—on photochemistry. These dispersion-box model simulations revealed a strong influence of atmospheric background balance between VOCs and nitrogen oxides (NOX = [NO] + [NO2]) on the impact of exhaust emissions on photochemistry, with higher tendency toward ozone (O3) formation or destruction for more VOC-limited or NOX-limited conditions, respectively. Accordingly, higher [NOX]/[VOC] exhaust emission, such as from diesel and M85, resulted in lower O3, not only locally but also downwind of the emission. This offers a new perspective and measure for transportation fuel assessment. Rapid conversion of O3 to hydroxyl and hydroperoxyl radicals downwind of the exhaust emission indicates the importance of simulating the impact of road transportation on photochemistry at high spatial and temporal resolution. Peroxyacetyl nitrate formation was more sensitive to VOC emission under VOC-limited conditions than to NOX emission under NOX-limited conditions. Secondary formaldehyde dominated over primary emitted formaldehyde several minutes after emission. These findings should be verified using a 3D modeling study under varying meteorological conditions.

To identify the sources and heterogeneous reactions of sulfate and nitrate with dust in the atmosphere, airborne particles in Xi'an, inland China during the spring of 2017 were collected and measured for chemical compositions, along with a laboratory simulation of the heterogeneous formation of ammonium nitrate on the dust surface. Our results showed that concentrations of Ca²⁺, Na⁺ and Cl⁻ in the TSP samples were enhanced in the dust events, with the values of 41.8, 5.4 and 4.0 μg m⁻³, respectively, while NO₃⁻ (7.1 μg m⁻³) and NH₄⁺ (2.4 μg m⁻³) remarkably decreased, compared to those in the non-dust periods. During the dust events, NH₄⁺ correlated only with NO₃⁻ (R² = 0.52) and abundantly occurred in the coarse mode (>2.1 μm), in contrast to that in the non-dust periods, which well correlated with sulfate and nitrate and enriched in the fine mode (<2.1 μm). SO₄²⁻ in Xi'an during the dust events existed mostly as gypsum (CaSO₄·2H₂O) and mirabilite (Na₂SO₄·10H₂O) and dominated in the coarse mode, suggesting that they were directly transported from the upwind Gobi Desert region. Our laboratory simulation results showed that during the long-range transport hygroscopic salts in the Gobi dust such as mirabilite can absorb water vapor and form a liquid phase on the particle surface, then gaseous NH₃ and HNO₃ partition into the aqueous phase and form NH₄NO₃, resulting in the strong correlation of NH₄⁺ with NO₃⁻ and their accumulation on dust particles. The dry deposition flux of total inorganic nitrogen (NH₄⁺ + NO₃⁻) in Xi'an during the dust events was 0.97 mg-N m⁻² d⁻¹ and 37% higher than that in the non-dust periods. Such a significant enhanced N-deposition is ascribed to the heterogeneous formation of NH₄NO₃ on the dust particle surface, which has been ignored and should be included in future model simulations.

Structural analogues of bisphenol A (BPA) have become widely used as alternatives in BPA-free products. Most toxicological investigations have focused on the estrogenic activities of these analogues, which have been considered as potential environmental estrogens. However, recent studies revealed that certain BPA analogues could dramatically inhibit the proliferation of breast cancer cells, and exhibited strong anti-estrogenic effects compared with the antagonist 4-hydroxytamoxifen (OHT). Thus, we adopted computational models combining molecular dynamics simulations and binding free energy calculations to explore the underlying molecular basis of BPA analogues binding to estrogen receptor α (ERα). We also evaluated ligand-induced structural rearrangements of ERα at the atomic level. Conformational analyses showed that induced-fit H-bonding recognition by Thr347 was an important factor distinguishing antagonist from agonist BPA analogues. Moreover, antagonists of BPA analogues could indirectly induce the structural reposition of key helix 12 and produce an antagonistic conformation of ERα. Compared with OHT, the binding affinity of BPA analogues is stronger for antagonists than agonists. Taken together, we therefore propose computational indicators for screening of anti-estrogenic activities of BPA analogues, which may be beneficial for predicting the estrogenic or anti-estrogenic effects of BPA alternatives.

Peroxyacetyl nitrate (PAN) is an important reservoir of atmospheric nitrogen, modulating reactive nitrogen cycle and ozone (O3) formation. To understand the origins of PAN, a field measurement was conducted at Tung Chung site (TC) in suburban Hong Kong from October to November 2016. The average level of PAN was 0.63 ± 0.05 ppbv, with a maximum of 7.30 ppbv. Higher PAN/O3 ratio (0.043–0.058) was captured on episodes, i.e. when hourly maximum O3 exceeded 80 ppbv, than on non-episodes (0.01), since O3 production was less efficient than PAN when there was an elevation of precursors (i.e. volatile organic compounds (VOCs) and nitrogen oxide (NOx)). Model simulations revealed that oxidations of acetaldehyde (65.3 ± 2.3%), methylglyoxal (MGLY, 12.7 ± 1.2%) and other oxygenated VOCs (OVOCs) (8.0 ± 0.6%), and radical cycling (12.2 ± 0.8%) were the major production pathways of peroxyacetyl (PA) radical, while local PAN formation was controlled by both VOCs and nitrogen dioxide (NO2). Among all VOC species, carbonyls made the highest contribution (59%) to PAN formation, followed by aromatics (26%) and biogenic VOCs (BVOCs) (10%) through direct oxidation/decomposition. Besides, active VOCs (i.e. carbonyls, aromatics, BVOCs and alkenes/alkynes) could stimulate hydroxyl (OH) production, thus indirectly facilitating the PAN formation. Apart from primary emissions, carbonyls were also generated from oxidation of first-generation precursors, i.e., hydrocarbons, of which xylenes contributed the most to PAN production. Furthermore, PAN formation suppressed local O3 formation at a rate of 2.84 ppbv/ppbv, when NO2, OH and hydroperoxy (HO2) levels decreased and nitrogen monoxide (NO) value enhanced. Namely, O3 was reduced by 2.84 ppbv per ppbv PAN formation. Net O3 production rate was weakened (∼36%) due to PAN photochemistry, so as each individual production and loss pathway. The findings advanced our knowledge of atmospheric PAN and its impact on O3 production.

Toxicity of hazard materials to organism is different between larvae and adult zebrafish. However, this different effect was seldom considered in toxicological modeling. Here, we measured Cd and Pb toxicity for larvae and adult zebrafish (Danio rerio) and assessed whether metal toxicity can be better simulated by the one-compartment or two-compartment toxicokinetic (TK) and toxicodynamic (TD) models with assumption of stochastic death (SD) and individual tolerance (IT), respectively. Results showed that, for larvae, the one-compartment model generally fitted the observed accumulation and survival better than two-compartment model. In contrast, for adult, the two-compartment model simulation satisfied the observed accumulation and survival better than one-compartment model. In addition, both the SD and the IT models generally described the Cd or Pb toxicity well, although the IT model predictions were slightly better than the SD model in adult fish, the opposite phenomenon was observed in larvae. Our results suggested that variations in both TK and TD parameters might be needed to quantify the toxicity sensitivity in larvae and adult zebrafish, and accounting these variations in mechanistic toxicological effect models (e.g. TK-TD) will allow more accurate predictions of hazard materials effects to organisms.

Despite substantial mitigation of particulate matter (PM) pollution during the past decade in Beijing, the response of aerosol chemistry to clean air action and meteorology remains less understood. Here we characterized the changes in aerosol composition as responses to emission reductions by using two-year long-term measurements in 2011/2012 and 2017/2018, and WRF-Chem model. Our results showed substantial decreases for all aerosol species except nitrate from 2011/2012 to 2017/2018. Chloride exhibited the largest decrease by 65–89% followed by organics (37–70%), mainly due to reductions in coal combustion emissions in winter and agriculture burning in June. Primary and secondary organic aerosol (SOA) showed comparable decreases by 61–70% in fall and winter, and 34–63% in spring and summer, suggesting that reductions in primary emissions might also suppress SOA formation. The changes in nitrate were negligible and even showed increases due to less reductions in NOₓ emissions and increased formation potential from N₂O₅ heterogeneous reactions. As a result, nitrate exceeded sulfate and became the major secondary inorganic aerosol species in PM with the contribution increasing from 14–21% to 22–32%. Further analysis indicated that the reductions in aerosol species from 2011/2012 to 2017/2018 were mainly caused by the decreases of severely polluted events (PM₁ > 100 μg m⁻³). WRF-Chem simulations suggested that the decreases in OA and sulfate in fall and winter were mainly resulted from emission reductions (27–36% and 25–43%) and favorable meteorology (4–10% and 19–30%), while they were dominantly contributed by emission changes in spring and summer. Comparatively, the changes in nitrate were mainly associated with meteorological variations while the contributions of emissions changes were relatively small. Our results highlight different chemical responses of aerosol species to emission changes and meteorology, suggesting that future mitigation of air pollution in China needs species-targeted control policy.

The implementation of the extended producer responsibility (EPR) for e-waste is an important measure to develop an ecological civilization. In order to advance manufacturing enterprises to effectively implement resource and environmental responsibility, this study investigates the main causes of environmental regulation failure from the perspective of government and enterprises. The game theory was used to establish an evolutionary game model between government regulatory departments and electronic and electrical products’ manufacturing enterprises. A system dynamic model was utilized to construct the stock-flow graph of the game between government and enterprises, and to carry out simulation analysis under different strategies. The results found that the probability of an enterprise undertaking extended responsibility gradually increased and stabilized with the increase of government supervision and punishment intensity; the government’s regulatory probability and punishment are important factors affecting the enterprises’ compliance with regulations and responsibilities. The study suggests that government should focus on strengthening environmental regulations from the aspects of improving laws and regulations, establishing a regular monitoring system and innovating incentive and constraint mechanism.

A growing number of electrochemical oxidation system was employed for the degradation of refractory contaminants. In this study, a boron-doped diamond (BDD) anode/Ti cathode equipped in the differential column batch reactor (DCBR) was utilized for electrochemical oxidation of ciprofloxacin (CIP). The feed solution within the DCBR system was confirmed as a uniform flow state through a computational fluid dynamics (CFD) simulation analysis. The results showed that the BDD anode/Ti cathode electrochemical system was with a high efficiency oxidation performance when treating the CIP contaminant. The CIP was completely degraded within 20 min, and over 50% DOC removed after 120 min. Therefore, two-stage electrochemical oxidation mechanism was proposed. Four major factors, the initial concentration, current density, pH, and electrolyte concentration, on the CIP degradation efficiency were systematically investigated. The CIP degradation curve followed pseudo first-order degradation kinetics. The electric efficiency per order (EE/O) of the electrochemical oxidation system was calculated to determine an optimal operation condition. Moreover, the oxidation intermediates were identified with a mass spectrometry (LC/MS/MS) and the degradation pathways were proposed in this study. The destruction of quinolone moiety and piperazine ring and fluorine substitution were the three possible degradation pathways during BDD anode oxidation process.

Since the introduction of environmental legislations and directives, the impact of combined sewer overflows (CSO) on receiving water bodies has become a priority concern in water and wastewater treatment industry. Time-consuming and expensive local sampling and monitoring campaigns are usually carried out to estimate the characteristic flow and pollutant concentrations of CSO water. This study focuses on estimating the frequency and duration of wet-weather events and their impacts on influent flow and wastewater characteristics of the largest Italian wastewater treatment plant (WWTP) located in Castiglione Torinese. Eight years (viz. 2009–2016) of historical data in addition to arithmetic mean daily precipitation rates (PI) of the plant catchment area are elaborated. Relationships between PI and volumetric influent flow rate (Qᵢₙ), chemical oxygen demand (COD), ammonium (N-NH₄), and total suspended solids (TSS) are investigated. A time series data mining (TSDM) method is implemented with MATLAB computing package for segmentation of time series by use of a sliding window algorithm (SWA) to partition the available records associated with wet and dry weather events. According to the TSDM results, a case-specific wet-weather definition is proposed for the Castiglione Torinese WWTP. Two significant weather-based influent scenarios are assessed by kernel density estimation. The results confirm that the method suggested within this study based on plant routinely collected data can be used for planning the emergency response and long-term preparedness for extreme climate conditions in a WWTP. Implementing the obtained results in dynamic process simulation models can improve the plant operational efficiency in managing the fluctuating loads.