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

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

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

Role of cellular senescence and NOX4-mediated oxidative stress in systemic sclerosis pathogenesis.

Systemic sclerosis (SSc) is a systemic autoimmune disease characterized by progressive fibrosis of skin and numerous internal organs and a severe fibroproliferative vasculopathy resulting frequently in severe disability and high mortality. Although the etiology of SSc is unknown and the detailed mechanisms responsible for the fibrotic process have not been fully elucidated, one important observation from a large US population study was the demonstration of a late onset of SSc with a peak incidence between 45 and 54 years of age in African-American females and between 65 and 74 years of age in white females. Although it is not appropriate to consider SSc as a disease of aging, the possibility that senescence changes in the cellular elements involved in its pathogenesis may play a role has not been thoroughly examined. The process of cellular senescence is extremely complex, and the mechanisms, molecular events, and signaling pathways involved have not been fully elucidated; however, there is strong evidence to support the concept that oxidative stress caused by the excessive generation of reactive oxygen species may be one important mechanism involved. On the other hand, numerous studies have implicated oxidative stress in SSc pathogenesis, thus, suggesting a plausible mechanism in which excessive oxidative stress induces cellular senescence and that the molecular events associated with this complex process play an important role in the fibrotic and fibroproliferative vasculopathy characteristic of SSc. Here, recent studies examining the role of cellular senescence and of oxidative stress in SSc pathogenesis will be reviewed

Disparities and risks of sexually transmissible infections among men who have sex with men in China: a meta-analysis and data synthesis.

BACKGROUND: Sexually transmitted infections (STIs), including Hepatitis B and C virus, are emerging public health risks in China, especially among men who have sex with men (MSM). This study aims to assess the magnitude and risks of STIs among Chinese MSM. METHODS: Chinese and English peer-reviewed articles were searched in five electronic databases from January 2000 to February 2013. Pooled prevalence estimates for each STI infection were calculated using meta-analysis. Infection risks of STIs in MSM, HIV-positive MSM and male sex workers (MSW) were obtained. This review followed the PRISMA guidelines and was registered in PROSPERO. RESULTS: Eighty-eight articles (11 in English and 77 in Chinese) investigating 35,203 MSM in 28 provinces were included in this review. The prevalence levels of STIs among MSM were 6.3% (95% CI: 3.5-11.0%) for chlamydia, 1.5% (0.7-2.9%) for genital wart, 1.9% (1.3-2.7%) for gonorrhoea, 8.9% (7.8-10.2%) for hepatitis B (HBV), 1.2% (1.0-1.6%) for hepatitis C (HCV), 66.3% (57.4-74.1%) for human papillomavirus (HPV), 10.6% (6.2-17.6%) for herpes simplex virus (HSV-2) and 4.3% (3.2-5.8%) for Ureaplasma urealyticum. HIV-positive MSM have consistently higher odds of all these infections than the broader MSM population. As a subgroup of MSM, MSW were 2.5 (1.4-4.7), 5.7 (2.7-12.3), and 2.2 (1.4-3.7) times more likely to be infected with chlamydia, gonorrhoea and HCV than the broader MSM population, respectively. CONCLUSION: Prevalence levels of STIs among MSW were significantly higher than the broader MSM population. Co-infection of HIV and STIs were prevalent among Chinese MSM. Integration of HIV and STIs healthcare and surveillance systems is essential in providing effective HIV/STIs preventive measures and treatments. TRIAL REGISTRATION: PROSPERO NO: CRD42013003721

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

A Rab5 endosomal pathway mediates Parkin-dependent mitochondrial clearance

Damaged mitochondria pose a lethal threat to cells that necessitates their prompt removal. The currently recognized mechanism for disposal of mitochondria is autophagy, where damaged organelles are marked for disposal via ubiquitylation by Parkin. Here we report a novel pathway for mitochondrial elimination, in which these organelles undergo Parkin-dependent sequestration into Rab5-positive early endosomes via the ESCRT machinery. Following maturation, these endosomes deliver mitochondria to lysosomes for degradation. Although this endosomal pathway is activated by stressors that also activate mitochondrial autophagy, endosomal-mediated mitochondrial clearance is initiated before autophagy. The autophagy protein Beclin1 regulates activation of Rab5 and endosomal-mediated degradation of mitochondria, suggesting cross-talk between these two pathways. Abrogation of Rab5 function and the endosomal pathway results in the accumulation of stressed mitochondria and increases susceptibility to cell death in embryonic fibroblasts and cardiac myocytes. These data reveal a new mechanism for mitochondrial quality control mediated by Rab5 and early endosomes

Increased Expression of AQP 1 and AQP 5 in Rat Lungs Ventilated with Low Tidal Volume is Time Dependent

Background and GoalsMechanical ventilation (MV) can induce or worsen pulmonary oedema. Aquaporins (AQPs) facilitate the selective and rapid bi-directional movement of water. Their role in the development and resolution of pulmonary oedema is controversial. Our objectives are to determine if prolonged MV causes lung oedema and changes in the expression of AQP 1 and AQP 5 in rats.Methods25 male Wistar rats were subjected to MV with a tidal volume of 10 ml/kg, during 2 hours (n = 12) and 4 hours (n = 13). Degree of oedema was compared with a group of non-ventilated rats (n = 5). The expression of AQP 1 and AQP 5 were determined by western immunoblotting, measuring the amount of mRNA (previously amplified by RT-PCR) and immunohistochemical staining of AQPs 1 and 5 in lung samples from all groups.ResultsLung oedema and alveolar-capillary membrane permeability did not change during MV. AQP-5 steady state levels in the western blot were increased (p<0.01) at 2 h and 4 h of MV. But in AQP-1 expression these differences were not found. However, the amount of mRNA for AQP-1 was increased at 2 h and 4 h of MV; and for AQP 5 at 4 h of MV. These findings were corroborated by representative immunohistochemical lung samples.ConclusionIn lungs from rats ventilated with a low tidal volume the expression of AQP 5 increases gradually with MV duration, but does not cause pulmonary oedema or changes in lung permeability. AQPs may have a protective effect against the oedema induced by MV

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