Data for: Divergent spatial responses of plant and ecosystem water-use efficiency to climate and vegetation gradients in the Chinese Loess Plateau

Data for: Divergent spatial responses of plant and ecosystem water-use efficiency to climate and vegetation gradients in the Chinese Loess Platea

First-Principles Calculations of the Hydrolysis Mechanism of Hexagonal Boron Nitride Nanosheets: Implications for Preventing Hydrolytic Degradation

Hexagonal boron nitride nanosheets (h-BNNSs) are an important two-dimensional material with broad industrial applications. However, the difficulty to efficiently prepare large size and high-quality h-BNNSs has been a major obstacle for the large-scale application of h-BNNS. Most preparation methods for h-BNNS are carried out in aqueous environments, and h-BNNS-based devices may be deployed in humidity. Consequently, the hydrolysis decomposition of h-BNNS plays a significant role in the fracture and the degradation of the material. Increasing the stability of h-BNNS in aqueous environment may be a promising approach to improve both the preparation efficiency and the performance of h-BNNS devices. In this work, using first-principles calculations, we conduct a thorough investigation on the detailed mechanism of the hydrolysis process of h-BNNS. We demonstrate how cracks are initiated and how they grow on different edges, and we show how the h-BNNS edge dissolves gradually via hydrolysis. On the basis of these results, we further examine the effects of functionalization on the stability of h-BNNS, and we demonstrate how to protect h-BNNS from hydrolysis using proper edge functionalization strategy

sj-docx-1-scx-10.1177_10755470221101067 – Supplemental material for Linking Online Vaccine Information Seeking to Vaccination Intention in the Context of the COVID-19 Pandemic

Supplemental material, sj-docx-1-scx-10.1177_10755470221101067 for Linking Online Vaccine Information Seeking to Vaccination Intention in the Context of the COVID-19 Pandemic by Han Zheng, Shaohai Jiang and Sonny Rosenthal in Science Communication</p

Table_1_Toward revolutionizing water-energy-food nexus composite index model: from availability, accessibility, and governance.DOCX

The water-energy-food (WEF) nexus has emerged as a critical research interest to support integrated resource planning, management, and security. For this reason, many tools have been developed recently to evaluate the WEF nexus security and monitor progress toward the WEF-related sustainable development goals. Among these, calculating the WEF composite index model is critical since it can provide a quantitative approach to demonstrate the WEF nexus security status. However, the current WEF nexus index model framework needs to include the incorporation of governance indicators, neglecting the importance of governance in the WEF nexus framework. Thus, this article develops a new WEF nexus composite index model that incorporates governance indicators in each subpillar. The principal component analysis (PCA) is adopted to reduce the variables’ collinearity and the model’s dimensionality. A quasi-Monte Carlo-based uncertainty and global sensitivity analysis are applied to the index model to assess its effectiveness. Finally, the new WEF index model is applied to the 16 South African Development Community (SADC) countries as a case study. A critical synergy effect within the WEF nexus framework is identified that nations with better WEF governance ability tend to perform better in improving the WEF accessibility capability, suggesting the importance of governance in the WEF nexus security framework.</p

Development and Application of Certified Reference Materials of Light Crude Oil for Water Content

The water content of the crude oil needs to be measured accurately. The analytical methods that are used, including distillation and Karl Fischer coulometric titration (KFCT), require verification using certified reference materials (CRMs) of crude oil for the water content. In the present study, five CRMs of light crude oil with large volumes and various certified water contents (1–10 mg/g) were developed using the gravimetric method. Each candidate CRM was prepared individually, including the addition of pure water to the dried blank crude oil and weighing the masses of the added water and the blank crude oil. The water content of the blank crude oil was measured using azeotropic distillation-KFCT (AD-KFCT). The certified water content for the CRM was calculated by using the water content of the blank crude oil, the masses of the added pure water, and the blank crude oil. The certified water content and the expanded uncertainty (U, k = 2) of the five CRMs were 1.12 (0.04), 2.14 (0.06), 3.14 (0.10), 5.14 (0.15), and 10.05 (0.27) mg/g. These CRMs were used to verify the accuracy of analytical methods, including distillation, KFCT, and AD-KFCT methods

A Scalable Graph Neural Network Method for Developing an Accurate Force Field of Large Flexible Organic Molecules

An accurate force field is the key to the success of all molecular mechanics simulations on organic polymers and biomolecules. Accurate correlated wave function (CW) methods scale poorly with system size, so this poses a great challenge to the development of an extendible ab initio force field for large flexible organic molecules at the CW level of accuracy. In this work, we combine the physics-driven nonbonding potential with a data-driven subgraph neural network bonding model (named sGNN). Tests on polyethylene glycol, polyethene, and their block polymers show that our strategy is highly accurate and robust for molecules of different sizes and chemical compositions. Therefore, one can develop a parameter library of small molecular fragments (with sizes easily accessible to CW methods) and assemble them to predict the energy of large polymers, thus opening a new path to next-generation organic force fields

A Scalable Graph Neural Network Method for Developing an Accurate Force Field of Large Flexible Organic Molecules

An accurate force field is the key to the success of all molecular mechanics simulations on organic polymers and biomolecules. Accurate correlated wave function (CW) methods scale poorly with system size, so this poses a great challenge to the development of an extendible ab initio force field for large flexible organic molecules at the CW level of accuracy. In this work, we combine the physics-driven nonbonding potential with a data-driven subgraph neural network bonding model (named sGNN). Tests on polyethylene glycol, polyethene, and their block polymers show that our strategy is highly accurate and robust for molecules of different sizes and chemical compositions. Therefore, one can develop a parameter library of small molecular fragments (with sizes easily accessible to CW methods) and assemble them to predict the energy of large polymers, thus opening a new path to next-generation organic force fields

Simultaneous Fractionation, Desalination, and Dye Removal of Dye/Salt Mixtures by Carbon Cloth-Modified Flow-electrode Capacitive Deionization

The critical challenges of using electromembrane processes [e.g., electrodialysis and flow-electrode capacitive deionization (FCDI)] to recycle resources (e.g., water, salts, and organic compounds) from wastewater are the fractionation of dissolved ionic matter, the removal/recovery of organic components during desalination, and membrane antifouling. This study realized the simultaneous fractionation, desalination, and dye removal/recovery (FDR) treatment of dye/salt mixtures through a simple but effective approach, that is, using a carbon cloth-modified FCDI (CC-FCDI) unit, in which the carbon cloth layer was attached to the surface of each ion-exchange membrane (IEM). The IEMs and carbon-based flow-electrodes were responsible for the fractionation and desalination of dye and salt ions, while the carbon cloth layers contributed to the active membrane antifouling and dye removal/recovery by the electrosorption mechanism. Attributed to such features, the CC-FCDI unit accomplished the effective FDR treatment of dye/salt mixtures with wide ranges of salt and dye concentrations (5–20 g L–1 NaCl and 200–800 ppm methylene blue) and different dye components (cationic and anionic dyes) under various applied voltages (1.2–3.2 V). Moreover, the active membrane antifouling by virtue of the carbon cloth facilitated the excellent and sustainable FDR performance of CC-FCDI. The removal/recovery of dyes from the carbon cloth strongly depends on the characteristics of dye molecules, the surface properties of the carbon cloth, and the local pH at the IEM/CC interfaces. This study sheds light on the strategies of using multifunctional layer-modified FCDI units to reclaim resources from various high-salinity organic wastewater

Simultaneous Fractionation, Desalination, and Dye Removal of Dye/Salt Mixtures by Carbon Cloth-Modified Flow-electrode Capacitive Deionization

The critical challenges of using electromembrane processes [e.g., electrodialysis and flow-electrode capacitive deionization (FCDI)] to recycle resources (e.g., water, salts, and organic compounds) from wastewater are the fractionation of dissolved ionic matter, the removal/recovery of organic components during desalination, and membrane antifouling. This study realized the simultaneous fractionation, desalination, and dye removal/recovery (FDR) treatment of dye/salt mixtures through a simple but effective approach, that is, using a carbon cloth-modified FCDI (CC-FCDI) unit, in which the carbon cloth layer was attached to the surface of each ion-exchange membrane (IEM). The IEMs and carbon-based flow-electrodes were responsible for the fractionation and desalination of dye and salt ions, while the carbon cloth layers contributed to the active membrane antifouling and dye removal/recovery by the electrosorption mechanism. Attributed to such features, the CC-FCDI unit accomplished the effective FDR treatment of dye/salt mixtures with wide ranges of salt and dye concentrations (5–20 g L–1 NaCl and 200–800 ppm methylene blue) and different dye components (cationic and anionic dyes) under various applied voltages (1.2–3.2 V). Moreover, the active membrane antifouling by virtue of the carbon cloth facilitated the excellent and sustainable FDR performance of CC-FCDI. The removal/recovery of dyes from the carbon cloth strongly depends on the characteristics of dye molecules, the surface properties of the carbon cloth, and the local pH at the IEM/CC interfaces. This study sheds light on the strategies of using multifunctional layer-modified FCDI units to reclaim resources from various high-salinity organic wastewater

An example of seasonal variation in ET-<i>T</i>_a hysteresis using normalized plots in 2010.

<p>The <i>y axis</i> represents the proportion of maximum ET (dimensionless) and the <i>x axis</i> represents the proportion of maximum <i>T</i>_a (dimensionless). Here, <i>T</i>_a is absolute temperature (K) converted by the measured centigrade temperature (°C) by adding 273.15. The solid arrow indicates the direction of response in the morning and the dashed one indicates the direction of response in the afternoon. The area enclosed by the ET trajectories measures the strength of the hysteresis loop.</p