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The total activity coefficient is exploited to study the deviation of a solution from the hypothetical ideal solution. It is proven for a solution that the curve of the total activity coefficient and all curves of activity coefficients of components will intersect at the stationary point of the total activity coefficient curve. It is found for the negative (positive) deviation binary solutions studied here that the magnitudes of the total activity coefficient at the minimum (maximum) point of the total activity coefficient curve becomes bigger as the intermolecular attraction of the solute and solvent become weaker. Furthermore, the shape of the total activity coefficient curve, as well as the molar concentration of its stationary point, are dependent on the intermolecular attraction of components in the solution. Finally, for the negative solution of tetrahydrofuran + 1,1,2,2-tetrachloroethane and the positive-deviation solution of ethyl isobutyrate + 1-butanol, the effects of pressure on the total activity coefficient of the negative and positive solutions are investigated.

Understanding the nature of noncovalent interactions between nonpolar small molecules is not only theoretically interesting but also important for practical purposes. The interaction mechanism of three prototype dimers (H 2 ) 2 , (N 2 ) 2 , and (H 2 )(N 2 ) are investigated by state-of-the-art quantum chemistry calculations and energy decomposition analysis. It is shown that their configuration preferences are essentially controlled by the electrostatic component rather than the dispersion effect though the monomers have zero dipole moment. These configuration preferences can also be fairly well and conveniently interpreted by visually examining the electrostatic potential map.

Fabricating functional materials via molecular self-assembly is a promising approach, and precisely controlling the molecular building blocks of nanostructures in the self-assembly process is an essential and challenging task. Blue phase liquid crystals are fascinating self-assembled three-dimensional nanomaterials because of their potential information displays and tuneable photonic applications. However, one of the main obstacles to their applications is their narrow temperature range of a few degrees centigrade, although many prior studies have broadened it to tens via molecular design. In this work, a series of tailored uniaxial rodlike mesogens disfavouring the formation of blue phases are introduced into a blue phase system comprising biaxial dimeric mesogens, a blue phase is observed continuously over a temperature range of 280 °C, and the range remains over 132.0 °C after excluding the frozen glassy state. The findings show that the molecular synergistic self-assembly behavior of biaxial and uniaxial mesogens may play a crucial role in achieving the ultrastable three-dimensional nanostructure of blue phases. Blue phases are spatially ordered yet fragile liquid crystalline structures, bearing applications in optoelectronics and photonics. Hu et al. show that self-assembly within a mixture of different mesogens may significantly broaden the temperature range over which they are stable.

The sponge city is a new concept of stormwater management for ecological city construction, which aims to restore water-cycle processes and reduce runoff. Cities in coastal districts are suffering from serious instability due to high population density, urbanization, and land-use changes. However, previous research contains few evaluations of balancing urban ecological indicators of sponge city performance, including geographical, environmental, economic, and social factors, and their effect on resilience at a macro level to develop low-impact development schemes. In this study, we developed an integrated framework using factor analysis, geographical statistics, multi-objective analysis, and remote sensing methods to extract the factors influencing sponge city resilience and to establish spatial pattern schemes. The results indicated that the urbanization degree and plant adaptability had the greatest impact on sponge city performance, with weights of 45 and 27%, respectively. Sponge city spatial pattern schemes performed the best in the combination scenario of 14.8–46.8% green roofs (by area ratio) supported by grooves and rain barrels +10% herbaceous basins divided into units by ecological tree pools +10% permeable pavements and sidewalks. This scenario balanced facilities and cost to optimize the spatial pattern, which improved sponge city adaptability and urban ecological conditions.

Groundwater is a crucial source of water supply and an important ecological element globally. Research on the dynamic characteristics of groundwater and their causative mechanisms is fundamental to objectively evaluating groundwater resources and their sustainable utilization. Based on the large amount of hydrogeological data collected and analyzed in typical hilly plain areas, a multi-factor weighted comprehensive evaluation system (MFWCES) based on GIS was used to evaluate the response of groundwater dynamics to combined stress elements in Tangshan City. The study area is located in the plains and hilly regions of Tangshan City. The evaluation system was based on seven influencing factors, including hydraulic conductivity, soil media, aquifer thickness, depth of groundwater, land use type, extraction intensity of groundwater, and groundwater evaporation. The results of groundwater dynamics in the study area were obtained by weighted comprehensive evaluation, with their score size ranging from 2.4 to 12.7. The spatial distribution of groundwater dynamics was classified into four categories: rapid response (10.3–12.7), dual response to precipitation and anthropogenic extraction (9.6–10.3), delayed response (7.6–9.6), and strong superimposed response to human activities (2.4–7.6). The related conclusions will provide key references for regional water resource planning, ecological protection, and the development of differentiated groundwater management strategies under compound stress.

Groundwater vulnerability reflects the risk level of groundwater contamination and its self-repairing ability, as well as its sustainability for use. Therefore, it provides significant scientific support for implementing measures to prevent groundwater contamination, especially in coastal areas. In this study, considering the lithology of vadose in valley plains and the extent of karst subsidence areas, a GIS-based DRASTIC model was employed to assess groundwater vulnerability in Tangshan City, a coastal area in China. The assessment results were presented and mapped using GIS, based on a comprehensive evaluation of seven parameters, including “Depth of groundwater, Vertical net recharge, Aquifer thickness, Soil media, Topography, Impact of vadose zone, and Hydraulic conductivity”. The identified groundwater vulnerability zones included the highest, higher, moderate, low vulnerability those four zones, which accounted for 4%, 53%, 25%, and 18%, respectively. In addition, according to the results of field investigation, the karst subsidence area and the mined-out coastal area were directly classified as the highest vulnerable areas and covered 1.463 km2; more attention is required here in subsequent groundwater protection processes and strategies. Finally, the groundwater pollution index was used to validate the groundwater vulnerability distribution results, and these two were in high agreement, with an R2 coefficient of 0.961. The study is crucial for the rational utilization and protection of water resources in Tangshan City.

Predicting the reactivity of nucleophilic reaction at different sites has important theoretical and practical significance. Many prediction methods solely based on the electronic structure of reactants have been proposed. In this paper, detailed comparative analyses on the reliability of 14 methods are carried out and three series of molecules, carbonyl compounds, aromatic hydrocarbons and pyridine derivatives are exploited as test systems. It is found that the methods reflecting local electronic softness, such as condensed dual descriptor, have satisfactory prediction ability; while the ones reflecting electrostatic effect, such as atomic charge analysis and electrostatic potential analysis, have evidently worse overall performance. For all systems of interest, condensed dual descriptor and Hirshfeld charge display the most robust predictive capacity.

The size consistency of the second and third order energies of the multireference perturbation theory (Chen F, Davidson E, Iwata S. Int J Quant Chem, 2002, 86: 256) is investigated theoretically with a super-molecular model composed of N-hydrogen molecules separated by a large distance. It is found that the two perturbation series corresponding to two Hamiltonian partitions are not size consistent at the second and third order. However, two size consistent forms are suggested for two Hamiltonian partitions at the second order, if some approximations to the denominators of the original second order energies are assumed.

Bioretention systems are an important measure in sandy city construction to remove pollutants. This study collected all the operating data samples of bioretention ponds currently in operation in China and used the Mantel test and Redundancy Analysis (RDA) to optimize the main factors that affect the changes in pollutant-removal efficiency. Genetic Algorithms (GA) were used to optimize the Back Propagation (BP) neural network model, and a predictive index system was established to predict the efficiency of removing typical pollutants (ammonia nitrogen and nitrite nitrogen) by bioretention ponds. The operating efficiency of bioretention ponds was evaluated and predicted based on the GA-BP neural network model. The results indicated that the highest positive correlation with the operating efficiency of the bioretention system was X3 (rainfall duration), with a correlation coeffi-cient of 0.79, while the highest negative correlation was with X7 (percentage of strong percolating soil) and X12 (the proportion of mineral fillers), with correlation coefficients of −0.89. The overall regression coefficients of the GA-BP model for predicting the efficiency of removing typical pollu-tants (ammonia nitrogen and nitrite nitrogen) were 0.9397 and 0.9303, respectively, indicating high accuracy and representativeness. The overall regression index of the model is 0.9298, and the overall predicted removal rates of typical pollutants in the blank area are 78.72%, 70.31%, and 86.92%, re-spectively. The model can provide a basis and reference for the construction and planning of bio-retention ponds in areas lacking them.

We first obtained a closed form of the Wick’s theorem expressed in Grassman wedge product, which is similar to a binomial expansion. With this new expansion, new reconstruction schemes for reduced density matrices are derived rigorously. The higher order reduced density matrices are systematically decomposed into a sum of the lower order reduced density matrices which could be used to solve the contracted Schrödinger equation.