Density functional theory (DFT) studies of vanadium-titanium based selective catalytic reduction (SCR) catalysts

Based on density functional theory (DFT) and basic structure models, the chemical reactions on the surface of vanadium-titanium based selective catalytic reduction (SCR) denitrification catalysts were summarized. Reasonable structural models (non-periodic and periodic structural models) are the basis of density functional calculations. A periodic structure model was more appropriate to represent the catalyst surface, and its theoretical calculation results were more comparable with the experimental results than a non-periodic model. It is generally believed that the SCR mechanism where NH₃ and NO react to produce N₂ and H₂O follows an Eley-Rideal type mechanism. NH₂NO was found to be an important intermediate in the SCR reaction, with multiple production routes. Simultaneously, the effects of H₂O, SO₂ and metal on SCR catalysts were also summarized.     

Effect of substituents in hydroxyl radical-mediated degradation of azo pyridone dyes: Theoretical approaches on the reaction mechanism

Understanding the degradation behavior of azo dyes in photocatalytic wastewater treatment is of fundamental and practical importance for their application in textile-processing and other coloration industries. In this study, quantum chemistry, as density functional theory, was used to elucidate different degradation pathways of azo pyridone dyes in a hydroxyl radical (HO^?)-initiated photocatalytic system. A series of substituted azo pyridone dyes were synthesized by changing the substituent group in the para position of the benzene moiety, ranging from strong electron-donating to strong electron-withdrawing groups. The effect of dye molecular structure on the photocatalytic degradation reaction mechanism was analyzed and quantification of substituent effects on the thermodynamic and kinetics parameters was performed. Potential energy surface analysis revealed the most susceptible reaction site for the HO^? attack. The calculated reaction barriers are found to be strongly affected by the nature of substituent group with a good correlation using Hammett σ_p constants and experimentally determined reaction rates. The stability of pre-reaction complexes and transition state complexes were analyzed applying the distortion-interaction model. The increased stability of the transition state complexes with the distancing from the substituent group has been established.     

平流式二次沉淀池中异重流现象研究

通过对影响异重流形成因素的研究,发现在异重流的形成过程中进水污泥浓度对密度的影响远大于温度对密度的影响,二沉池的进水通常形成下层异重流.利用水力模型进行示踪试验,结果表明在平流式二沉池中存在明显的回流区.异重流对二沉池处理效果的影响有利有弊.     

Experimental and theoretical studies on NO selective catalytic oxidation over α-MnO2

Based on the experimental and theoretical methods, the NO selective catalytic oxidation process was proposed. The experimental results indicated that lattice oxygen was the active site for NO oxide over the $\mathrm{\alpha }$-MnO₂(110) surface. In the theoretical study, DFT (density functional theory) and periodic slab modeling were performed on an $\mathrm{\alpha }$-MnO₂(110) surface, and two possible NO oxidation mechanisms over the surface were proposed. The non-defect $\mathrm{\alpha }$-MnO₂(110) surface showed the highest stability, and the surface O_s (the second layer oxygen atoms) position was the most active and stable site. O₂ molecule enhanced the joint adsorption process of two NO molecules. The reaction process, including O₂ dissociation and O=N-O-O-N=O formation, was calculated to carry out the NO catalytic oxidation mechanism over $\mathrm{\alpha }$-MnO₂(110). The results showed that NO oxidation over the $\mathrm{\alpha }$-MnO₂(110) surface exhibited the greatest possibility following the route of O=N-O-O-N=O formation. Meanwhile, the formation of O=N-O-O-N=O was the rate-determining step.     

Demonstration of Line Transect Methodologies to Estimate Urban Gray Squirrel Density

Sciurus carolinensis ) have been labor intensive and costly, I demonstrate the use of line transect surveys to estimate gray squirrel density and determine the costs of conducting surveys to achieve precise estimates. Density estimates are based on four transects that were surveyed five times from 30 June to 9 July 1994. Using the program DISTANCE, I estimated there were 4.7 (95% CI = 1.86–11.92) gray squirrels/ha on the Clemson University campus. Eleven additional surveys would have decreased the percent coefficient of variation from 30% to 20% and would have cost approximately $114. Estimating urban gray squirrel density using line transect surveys is cost effective and can provide unbiased estimates of density, provided that none of the assumptions of distance sampling theory are violated.     

Population dynamics and regulation in the cave salamander <Emphasis Type="Italic">Speleomantes strinatii</Emphasis>

Time series analysis has been used to evaluate the mechanisms regulating population dynamics of mammals and insects, but has been rarely applied to amphibian populations. In this study, the influence of endogenous (density-dependent) and exogenous (density-independent) factors regulating population dynamics of the terrestrial plethodontid salamander Speleomantes strinatii was analysed by means of time series and multiple regression analyses. During the period 1993–2005, S. strinatii population abundance, estimated by a standardised temporary removal method, displayed relatively low fluctuations, and the autocorrelation function (ACF) analysis showed that the time series had a noncyclic structure. The partial rate correlation function (PRCF) indicated that a strong first-order negative feedback dominated the endogenous dynamics. Stepwise multiple regression analysis showed that the only climatic factor influencing population growth rate was the minimum winter temperature. Thus, at least during the study period, endogenous, density-dependent negative feedback was the main factor affecting the growth rate of the salamander population, whereas stochastic environmental variables, such as temperature and rainfall, seemed to play a minor role in regulation. These results stress the importance of considering both exogenous and endogenous factors when analysing amphibian long-term population dynamics.     

Migration and control of purple loosestrife (Lythrum salicaria L.) along highway corridors

The east-west density gradient and the pattern and mode of migration of the wetland exotic, purple loosestrife (Lythrum salicaria L.), were assessed in a survey of populations along the New York State Thruway from Albany to Buffalo to determine if the highway corridor contributed to the spread of this species. During the peak flowering season of late July to early August, individual colonies of purple loosestrife were identified and categorized into three size classes in parallel belt transects consisting of the median strip and highway rights-of-way on the north and south sides of the road. Data were also collected on the presence of colonies adjacent to the corridor and on highway drainage patterns. Although a distinct east-west density gradient existed in the corridor, it corresponded to the gradient on adjacent lands and was greatly influenced by a major infestation at Montezuma National Wildlife Refuge. The disturbed highway corridor served as a migration route for purple loosestrife, but topographic features dictated that this migration was a short-distance rather than long-distance process. Ditch and culvert drainage patterns increased the ability of purple loosestrife to migrate to new wetland sites. Management strategies proposed to reduce the spread of this wetland threat include minimizing disturbance, pulling by hand, spraying with glyphosate, disking, and mowing.Contribution 719 of the National Fisheries Research Center-Great Lakes, US Fish and Wildlife Service, 1451 Green Road, Ann Arbor, Michigan 48105, USA.     

Application of the Braun-Blanquet cover-abundance scale for vegetation analysis in land development studies

To document environmental impact predictions for land development, as required by United States government regulatory agencies, vegetation studies are conducted using a variety of methods. Density measurement (stem counts) is one method that is frequently used. However, density measurement of shrub and herbaceous vegetation is time-consuming and costly. As an alternative, the Braun-Blanquet cover-abundance scale was used to analyze vegetation in several ecological studies. Results from one of these studies show that the Braun-Blanquet method requires only one third to one fifth the field time required for the density method. Furthermore, cover-abundance ratings are better suited than density values to elucidate graphically species-environment relationships. For extensive surveys this method provides sufficiently accurate baseline data to allow environmental impact assessment as required by regulatory agencies.     

Rangeland dynamics of southern Ethiopia: (2). Assessment of woody vegetation structure in relation to land use and distance from water in semi-arid Borana rangelands

The structure and advancement of woody vegetation was studied in a semi-arid rangeland of southern Ethiopia under three land-use systems (communal land, a government ranch and a traditional grazing reserve enclosure) and along a distance gradient (near, middle and far) from water sources. A total of 54 woody plant species were identified. Based on the subjective opinions of the pastoralists, 85% of the identified woody plants have forage values to livestock. Cadaba farinsoa, Ormocarpum trichocarpum, Rhus natalensis, Acacia brevispica, Cordia gharaf and Hibiscus sparseaculeatus were reported to have fair to good palatability. Tree equivalent (TE) density of all woody plants combined was greater (P <0.01) in the government ranch (1) 188 TE ha(-1)) and the communal land (1083 TE ha(-1)) than in the traditional grazing reserve (419 TE ha(-1)), whereas this did not vary significantly (P >0.05) along the distance gradient from water. The most important encroaching woody plant species in the study areas were in descending order: Commiphora africana, Acacia drepanolobium, A. brevispica, Acacia. tortilis, Grewia tembensis and Lannea floccosa. The density of individual encroaching woody plant species along the distance gradient from water was not consistent. All encroaching woody species had the highest TE density in the communal land. The prevalence of these species followed the pattern of intensity of use within the communal grazing area. Most of the woody species had the highest abundance in the height class >0-2m regardless of land use and distance gradient from water. This study investigated the advance of severe woody encroachment in the communal and government sites as well as along the distance gradient from water. Some of the important contributing factors that can be suggested are heavy grazing pressure (in both the communal and government sites), expansion of cultivation and reduced mobility of livestock due to settlement of the pastoralists in the communal land.     

The NICE-Whyco technologies partnership: saving energy, dollars, and the environment in the metal plating industry

In partnership with the US Department of Energy’s Office of Industrial Technology, Whyco Technologies, Inc., has developed an innovative perforated plating barrel used in the plating of metal parts. This new technology employs a thin-walled construction, differing from the traditional thick-wall design required to provide adequate structural integrity. The thicker walls lowered the efficiency of transferring plating solution into and out of the barrel and diminished the electrical current pushed through the holes and onto the parts being plated. By machining pockets out of the traditional thick-walled perforated structure, Whyco produced a ‘honeycomb’ of staggered cells, allowing for the greatest number of holes per open area while maintaining structural integrity. Hydrodynamic pumping occurs during barrel rotation to create greater solution transfer than in traditional barrels. The Whyco barrel has higher current density plating, which leads to faster plating cycles, reduced bath concentration, and better plating of difficult chemistries such as in alloys. This new technology has helped the company reduce energy use by 16%, eliminate more than 480 tons/year of solid waste, and reduce wastewater by more than 17 000 gallons/day. The resulting cost savings total more than $500 000 annually. The company has manufactured and sold more than 275 of these barrels to other electroplating companies that are reporting up to a 40% increase in plating productivity and similar energy and environmental impacts.