Accurate prediction of heat of formation by combining Hartree-Fock/density functional theory calculation with linear regression correction approach

A linear regression correction (LRC) approach was developed to account for the electron correlation energy missing in Hartree-Fock (HF) calculation. This method was applied to evaluate the standard heats of formation of 180 small-sized to medium-sized organic molecules at 298.15 K. The descriptors in the LRC scheme are the number of lone-pair electrons, bonding electrons and inner layer electrons in molecules, and the number of unpaired electrons in ground state atoms. It is observed that the large systematic deviations for the calculated heat of formation are reduced drastically, in particular, for the HF results.published_or_final_versio

Localized-Surface-Plasmon Enhanced the 357 nm Forward Emission from ZnMgO Films Capped by Pt Nanoparticles

The Pt nanoparticles (NPs), which posses the wider tunable localized-surface-plasmon (LSP) energy varying from deep ultraviolet to visible region depending on their morphology, were prepared by annealing Pt thin films with different initial mass-thicknesses. A sixfold enhancement of the 357 nm forward emission of ZnMgO was observed after capping with Pt NPs, which is due to the resonance coupling between the LSP of Pt NPs and the band-gap emission of ZnMgO. The other factors affecting the ultraviolet emission of ZnMgO, such as emission from Pt itself and light multi-scattering at the interface, were also discussed. These results indicate that Pt NPs can be used to enhance the ultraviolet emission through the LSP coupling for various wide band-gap semiconductors

Open porous hydrophilic supported thin-film composite forward osmosis membrane via co-casting for treatment of high-salinity wastewater

© 2016 High-performance thin film composite (TFC) forward osmosis (FO) membranes with a low degree of internal concentration polarization (ICP) are critical for concentrating high-salinity wastewaters. This report focuses on the preparation of TFC FO membranes via a sacrificial approach. In order to improve the FO flux, hydrophilicity and morphology of the support membrane were mainly investigated. The hydrophilicity of the polysulfone (PSF) substrate was tuned by blending with sulfonated poly (ether ether ketone) (SPEEK), and the resulting SPEEK blended PSF membrane was denoted as SPSF substrate. The pore structure of the SPSF membrane was tailored by the application of a co-casting technique, which yielded a TFC membrane with a structure parameter (S) of 191 μm. In contrast, the TFC membranes based on the PSF and SPSF substrates through single layer casting showed S values of 527 μm and 361 μm, respectively. These results indicate that the combined hydrophilicity and open pore structure are responsible for the lowered S value. Further application of the hydrophilic substrate based TFC membranes in the treatment of high salinity wastewaters (10 wt%) demonstrated the higher initial water flux (28.3 L/m2·h) with a water recovery rate of 53.2% in comparison to the TFC membrane based on the pristine PSF through the single layer casting. This new method paves a way to generate high-performing FO membranes

Concentrating underground brine by FO process: Influence of membrane types and spacer on membrane scaling

© 2015 Elsevier B.V. Forward osmosis (FO) is a low energy process when recovery of the draw solutes is not necessary. This study focused on the performance of the FO process for concentrating underground brine (UGB) with saturated sodium chloride as draw solution (DS) using two membranes: commercialized flat sheet cellulose triacetate (CTA) membrane and tailor-made thin film composite (TFC) FO membrane. Energy dispersive X-ray spectroscopy (EDS) and powder X-ray diffractometry (XRD) analysis indicate that, majority of the scaling components were calcium sulfate and sodium chloride crystals formed both through surface and bulk crystallization. The spacer in the FO test cell also promoted scaling. Without spacer, a sharp flux decline of TFC membrane occurred at a higher concentration factor while no sharp flux drop was observed for CTA membrane. It was hypothesized that the rough TFC membrane surface may initiate nucleation and aggregation of the crystals in the active surface, and eventually resulting in scaling

Dehydration of forward osmosis membranes in treating high salinity wastewaters: Performance and implications

© 2015 Elsevier B.V. Forward osmosis (FO) is a promising technique for desalinating high salinity wastewaters, and membrane performance is critical for its successful application. In this work, the dehydration of FO membranes was demonstrated for both commercial cellulose triacetate and tailor-made thin-film composite membranes. A significant loss of FO flux was observed after membrane dehydration, but the pure water permeability and rejection properties remained about the same. Dehydrated membrane showed opaque/white spots on the initially homogeneous membrane. Once dehydrated, a membrane with a much lower water flux will be resulting in. It was demonstrated that when the active skin layer was in contact with the saline solution before the support layer was brought into contact with an aqueous solution, membrane dehydration took place. The dehydration was ascribed to osmosis gradient across the active layer that caused water flow from membrane support layer to the active layer, resulting in support dehydration. The dehydrated membrane could be rewetted again by low surface tension liquid or reverse osmosis, illustrating that membrane dehydration is reversible. Precaution should be addressed when operating large FO system to prevent the membrane dehydration for high salinity water treatment

Assessing impacts of climate change and human activities on streamflow and sediment discharge in the Ganjiang River basin (1964-2013)

© 2019 by the authors. National large-scale soil and water conservation controls on the Gangjiang River basin have been documented, but the effect of governance on regional watershed hydrology and how the main driving factors act have not been systematically studied yet. To do this, this study evaluated changing trends and detected transition years for both streamflow and sediment discharge using long-term historical records at seven hydrological stations in the Ganjiang River basin over the past 50 years. The double mass curve (DMC) method was used to quantify the effects of both climate change and human activities on hydrological regime shifts. The results showed that the distributions of precipitation, streamflow, and sediment discharge within a year are extremely uneven and mainly concentrated in the flood season of Jiangxi Province. None of the stations showed significant trends over time for either annual precipitation or streamflow, while the annual sediment discharge at most stations decreased significantly over time. The estimation of sediment discharge via DMC indicated that after the transition years, there were rapid reductions in sediment discharge at all hydrological stations, and the average decline degree of midstream and downstream were much larger than that of upstream. Human activities, especially the increase of vegetation cover and construction of large and medium-sized reservoirs, provided a significantly greater contribution to the reduction of sediment discharge than did precipitation changes. As a case study of river evolution under global change environment, this study could provide scientific basis for the control of soil erosion and the management of water resources in Ganjiang River, as well as for the related research of Poyang Lake and the Yangtze River basin of China

Potential immunomodulatory effects of SCAP on Treg conversion in tissue regeneration for regenerative endodontic treatment

To evaluate the expression of Foxp3‐positive lymphocytes around newly formed tissue after regenerative endodontic treatment (RET) in vivo and investigate the effects of stem cells from the apical papilla (SCAP) on the conversion of CD4+CD25− T cells to CD4+CD25+Foxp3+ regulatory T cells (Tregs) in vitro. Methodology Three 6‐month‐old beagles with nine doubled‐rooted premolars in each dog were randomly assigned to the RET group and the control group. RET was performed after apical periodontitis had been induced in the experimental immature teeth. Three months later, the expression of Foxp3 was detected in the histological sections by immunofluorescent staining. Human SCAP and CD4+CD25− T cells from mice spleens (1 : 1 and 1 : 5) were co‐cultured in cell–cell contact or in Transwells, respectively, for 24 and 72 h in vitro. The percentage of Tregs was evaluated by flow cytometry. The results were analysed using the Fisher's exact test and analysis of variance. P < 0.05 was regarded as statistically significant. Results Inflammatory cells were present with tissue regeneration in the RET group, and Foxp3‐positive T cells were enriched around the newly formed tissues. SCAP promoted Treg conversion after 72 h in vitro. Cell–cell contact played an important role after the 24 h co‐culture, whilst soluble factors were also involved after 72 h (P < 0.05). Conclusions SCAP promoted the conversion of pro‐inflammatory T cells to Tregs in vitro. Tregs were enriched around the regenerating tissues in the root canals after RET, which may create a suitable immune microenvironment for the differentiation of SCAP. This study provides an underlying mechanism for tissue regeneration during RET

The reliability and validity of the Chinese version of Abbreviated PAD Emotion Scales

The study aimed at testing the reliabilityand validity of the Chinese version of Abbreviated PAD Emotion Scales using a Chinese sample. 297 Chinese undergraduate students were tested with the Chinese version of Abbreviated PAD Emotion Scales; 98 of them were retested with the same scales after seven days in order to assess thetest-retest reliability; and 102 of them were tested with SCL-90 at the same time which was intended as criteria for validity to assess the criterion validity. The results showedthat the Chinese version of Abbreviated PAD Emotion Scales displayed satisfying reliability and validity on P (pleasure-displeasure), only moderate reliability and validityon D (dominance-submissiveness), but quite low reliability and validity on A(arousal-nonarousal)The study aimed at testing the reliability and validity of the Chinese version of Abbreviated PAD Emotion Scales using a Chinese sample. 297 Chinese undergraduate students were tested with the Chinese version of Abbreviated PAD Emotion Scales; 98 of them were retested with the same scales after seven days in order to assess the test-retest reliability; and 102 of them were tested with SCL-90 at the same time which was intended as criteria for validity to assess the criterion validity. The results showed that the Chinese version of Abbreviated PAD Emotion Scales displayed satisfying reliability and validity on P (pleasure-displeasure), only moderate reliability and validity on D (dominance-submissiveness), but quite low reliability and validity on A (arousal-nonarousal)

Responses of yellow catfish (Pelteobagrus fulvidraco Richardson) exposed to dietary cyanobacteria and subsequent recovery

A 120-day toxicity experiment was conducted to investigate the effect of dietary cyanobacteria on the growth and liver histopathology of yellow catfish, and subsequent recovery when the fish were free of cyanobacteria. Three experimental diets were formulated: the control (cyanobacteria-free diet), low-cyanobacteria diet (LCD, 32.3 mu g microsystins/g) and high-cyanobacteria diet (HCD, 71.96 mu g microsystins/g). Each diet was fed to fish for 60 days and then all fish were free of cyanobacteria for a further 60 days. The results showed that a significant decrease in the specific growth rate (SGR) was observed in both fish fed with the LCD and HCD after a 1st 30-day exposure period, however, no significant difference in the SGR between the LCD and control groups was observed after a 2nd 30-day exposure period. At the end of the 60 days exposure, all examined liver tissues in both doses exhibited what appeared as dose-dependent histopathological modifications. After a 60-day recovery, there were no significant differences in the SGR among groups, while no obvious histopathological alteration was observed in livers of fish previously fed with the LCD. The results indicate that the LCD-treated fish have a full recovery after a 60-day recovery, but the HCD-treated fish did not. (C) 2012 Elsevier Ltd. All rights reserved.A 120-day toxicity experiment was conducted to investigate the effect of dietary cyanobacteria on the growth and liver histopathology of yellow catfish, and subsequent recovery when the fish were free of cyanobacteria. Three experimental diets were formulated: the control (cyanobacteria-free diet), low-cyanobacteria diet (LCD, 32.3 mu g microsystins/g) and high-cyanobacteria diet (HCD, 71.96 mu g microsystins/g). Each diet was fed to fish for 60 days and then all fish were free of cyanobacteria for a further 60 days