We studied the adsorption of SOx (x?=?2,3) molecules on the surface of pristine graphene (PG) and N-doped graphene (NDG) by density functional theory (DFT) calculations at the B3LYP/6-31G(d) level. We used Mulliken and NBO charge analysis to calculate the net charge transfer of adsorbed SOx on pristine and defected graphene systems. Our calculations reveal much higher adsorption energy and higher net charge transfer by using NDG instead of pristine graphene. Furthermore, the density of state (DOS) graphs point to major orbital hybridization between the SOx and NDG, while there is no evidence of hybridization by using pristine graphene. Based on our results, it is found that SO2 and SO3 molecules can be adsorbed on the surface of NDG physically and chemically with adsorption energies (Eads) of ?27.5 and 65.2?kJ?mol?1 (19.6 and 51.4?kJ?mol?1 BSSE), respectively, while low adsorption energies were calculated in the case of using pristine graphene. So we introduced NDG as a sensitive adsorbent/sensor for detection of SO2 and SO3. 相似文献
Salmonella serovars are increasing in importance as significant pathogens of both human and animals. Although water and wastewater are treated to eliminate pathogenic microorganisms, they still play an important role in the transmission of Salmonella spp. In this study, bacteriophages infecting Salmonella spp. were isolated from wastewater and evaluated; for their potential to lyse environmental Salmonella strains in vitro at different MOIs and temperatures; and to control the wastewater bacterial community. Three distinct phages designated sww65, sww275, and sww297; as defined by plaque morphology, electron microscopy and host range; were obtained from wastewater. Challenge tests were performed at 37, and 30 °C with the infection of the Salmonella cultures with individual phage, a mixture of two phages, and cocktail of three phages at MOIs of 100, 102, and 104 PFU/CFU. At 30, and 37 °C, a cocktail of three phages reduced all of the Salmonella cultures tested. These results required a high multiplicity of infection. However, when infected with only one phage or a mixture of two phages at MOIs of 100 or 10 2 PFU/CFU, an emergence of bacterial resistance was observed. The dynamic monitoring of wastewater enterobacterial community was conducted using Enterobacterial Repetitive Intergenic Consensus-PCR (ERIC-PCR). The number of bands decreased gradually with the use of individual phage or phage cocktails. Moreover, the dynamic monitoring of Salmonella community during wastewater treatment was performed using PCR detection of virulence gene invA. The results correlated with the ERIC-PCR fingerprints, and suggested that Salmonella community was affected by the phage treatment. Indeed, in wastewater, bacteriophages are reducing Salmonella and other members of the Enterobacteriaceae. These results indicated that dynamic changes are closely related with the process of treatment. The introduction of wide host range bacteriophages in wastewater can have a potential impact on the dynamics of the microbial communities, manifested by the reduction or the elimination of microbial species. 相似文献
A silane moisture-cured polyolefin elastomer/linear low-density polyethylene (LLDPE) blend was prepared through a two-step silane-grafting method (Sioplas Process) in an industrial scale twin-screw extruder. The silane-grafted compound was used to make wire and cable coatings. In this work, the effect of some interactive parameters on quality of the products prepared by the above method has been studied, while so far, there have been less experimental investigations. The volume resistivity of cross-linked compound was changed from 2.96 × 1014 to 7.41 × 1014 Ω cm with increasing LLDPE component by maximum 10 wt%. Surface morphology of the product was corrected with reduction in benzoyl peroxide (BPO) concentration from 0.2 wt% to 0.13 wt%. BPO at this level acted as an initiator in grafting reaction of vinyl trimethoxysilane. The curing condition and specimen preparation method by injection molding and/or extrusion were factors which influenced the hot-set test results at 200 °C. The results of tensile and elongation studies showed a maximum value of 9 MPa and 397% for the tests, after 6 h curing. With increases in curing time at a specified temperature, the gel content of the cross-linked compound was increased and reached its maximum value. The maximum gel content values were found to be approximately 60%, 80%, and 82% at temperatures of 25, 60, and 85 °C, respectively. The hardness, density, and tear strength of the samples did not vary significantly with the curing temperature.
Generally ionic liquids have gained increasing attention in organic synthesis as catalyst and solvent. However, there are some drawbacks, including the difficulties in the product purification, ionic liquid recycling, and use of excess amounts of the expensive ionic liquid when the ionic liquid is used in the organic reactions. In addition, the high viscosity of ionic liquids can lead to mass transfer limitations in fast chemical reactions. These problems can be overcome by the use of supported ionic liquid phases. In this article, a simple, efficient and green method has been developed for the synthesis of bisphenolic antioxidants by the reaction of 2-tert-butyl-4-methylphenol and aldehydes in the presence of nanosilica supported dual acidic ionic liquid (NSSDAIL) as robust and reusable catalyst under solvent-free conditions. Three different NSSDAILs were synthesized and characterized using SEM, BET, IR, and XRD techniques. High yields of the products, short reaction times, use of a non corrosive, non toxic and reusable catalyst, and use of solvent-free condition are the worthwhile advantages of the current method. 相似文献
Metallurgical and Materials Transactions B - Phosphorus removal from silicon using a combination of solvent and slag refining, with lower carbon footprint and lower energy requirement than the... 相似文献
One of the CHRISGAS project objectives is to study the shift catalysts in biomass-generated synthesis gas. The water gas shift
reaction is ruled by equilibrium, and the state of the gas can for a given H2/CO ratio be shifted by addition/removal of water, CO2 and/or by a change in the temperature. Stability area in respect to gas composition, sulphur content, pressure and temperature
for FeCr shift catalyst has been investigated by thermodynamic equilibrium calculations. The calculations show that carbide
formation is favourable in the “Normal water” case without sulphur in the gas. If sulphur is present in the gas, the situation
improves due to sulphide formation. 相似文献