Empirical corrections and pair interaction energies in the fragment molecular orbital method

The energy and analytic gradient are developed for FMO combined with the Hartree-Fock method augmented with three empirical corrections (HF-3c). The auxiliary basis set approach to FMO is extended to perform pair interaction energy decomposition analysis. The FMO accuracy is evaluated for several typical systems including 3 proteins. Pair interaction energies computed with different approaches in FMO are compared for a water cluster and protein-ligand complexes.Comment: Revised version accepted in Chemical Physics Letter

Escapement of the Cape rock lobster (Jasus lalandii ) through the mesh and entrance of commercial traps

Metal-framed traps covered with polyethylene mesh used in the fishery for the South African Cape rock lobster (Jasus lalandii) incidentally capture large numbers of undersize (<75 mm CL) specimens. Air-exposure, handling, and release procedures affect captured rock lobsters and reduce the productivity of the stock, which is heavily fished. Optimally, traps should retain legalsize rock lobsters and allow sublegal animals to escape before traps are hauled. Escapement, based on lobster morphometric measurements, through meshes of 62 mm, 75 mm, and 100 mm was investigated theoretically under controlled conditions in an aquarium, and during field trials. SELECT models were used to model escapement, wherever appropriate. Size-selectivity curves based on the logistic model fitted the aquarium and field data better than asymmetrical Richards curves. The lobster length at 50% retention (L50) on the escapement curve for 100-mm mesh in the aquarium (75.5 mm CL) approximated the minimum legal size (75 mm CL); however estimates of L50 increased to 77.4 mm in field trials where trapentrances were sealed, and to 82.2 mm where trap-entrances were open. Therfore, rock lobsters that cannot escape through the mesh of sealed field traps do so through the trap entrance of open traps. By contrast, the wider selection range and lower L25 of field, compared to aquarium, trials (SR = 8.2 mm vs. 2.6 mm; L25 =73.4 mm vs. 74.1 mm), indicate that small lobsters that should be able to escape from 100-mm mesh traps do not always do so. Escapement from 62-mm mesh traps with open entrance funnels increased by 40−60% over sealed traps. The findings of this study with a known size distribution, are related to those of a recent indirect (comparative) study for the same species, and implications for trap surveys, commercial catch rates, and ghost fishing are discussed

Big bluestem, indiangrass and switchgrass (1993)

Native warm-season grasses are good, viable options to complement present cool-season pastures in north and south Missouri. Good management at establishment and afterward will result in high-yielding, high-quality forage during the summer months when cool-season grass pastures are at a disadvantage

Dispelling the Myth of the One Tribe Nation The Work of David W ojnarowicz

The work of artist David Wojnarowicz continues to illicit controversy 20 years after his death. Recently censored at the Smithsonian, his work is an example of the power of art as a tool for resistance and elucidation of not only political oppression, but cultural as well. Wojnarowicz explored the hegemonic relationship between agency and structure, making private moments public to dispel the notion of a \u27 one tribe nation\u27. Starting with a theoretical framework based on Pierre Bourdieu\u27s concept of field production and ending with Giorgio Agamben\u27s theory on the state of exception, this iconoclastic artist is examined to explore the power of his work from the late 1970s to the height of the AIDS crisis

(How I Think About) Kentucky\u27s Pastures: One of Kentucky\u27s Untapped Resources

One of the privileges of old(er) age is the prerogative to take liberties with assigned tasks. At the risk of confusing producers and offending more scientifically-current forage scientists, the topic of pasture as an untapped resource presented an opportunity to address task from an unexpected angle. Certainly, Kentucky’s pastures are a resource with untapped potential. But the idea that their value as a resource depends on how we think about them is one worth pursuing

Water quality as related to the concentrations of nitrate-N, chloride, orthophosphate-P, and dissolved solids in runoff from agricultural watersheds

Experiments were conducted from the Fall of 1974 until the Spring of 1977 on the Middle Tennessee Experiment Station at Spring Hill and on the Milan Field Station in West Tennessee to determine the quality of runoff and nutrient losses from agricultural watersheds. A total of 713 water samples were analyzed for NO3-N, chloride, ortho-P and dissolved solids. The two watersheds at Spring Hill were treated annually with applications of liquid dairy manure. One watershed at Milan received single appli-cation of municipal sewage sludge and was planted to corn. The other watershed at Milan underwent extensive land grading to reduce runoff losses. Only the ortho-P levels at MTES 1 and MFS 2 were significantly different from each other for the four constituents analyzed. This was probably due to the phosphatic parent material of the soils at Spring Hill and the relatively low P fertility of the soils on MFS 2. In most cases, the nutrient levels in the runoff were not significantly higher after the various treatments were implemented. This indicates future applications of the same and possibly higher rates of waste loading might be used on certain soils. The inorganic fertilizers applied at MFS 2 apparently did not affect the water quality. An attempt was made to formulate an equation to predict nutrient concentrations in runoff from runoff rate and volume. Though significant positive correlations appeared for runoff rate with nutrient concentrations for a given watershed, similar patterns are not found for other watersheds. Individual and combined regression equations proved of little benefit as predicted concentrations often fell below 0.0 ppm

Development and Validation of a Control Strategy for a Parallel Hybrid (Diesel-Electric) Powertrain

The rise in overall powertrain complexity and the stringent performance requirements of a hybrid electric vehicle (HEV) have elevated the role of its powertrain control strategy to considerable importance. Iterative modeling and simulation form an integral part of the control strategy design process and industry engineers rely on proprietary ?legacy? models to rapidly develop and implement control strategies. However, others must initiate new algorithms and models in order to develop production-capable control systems. This thesis demonstrates the development and validation of a charge-sustaining control algorithm for a through-the-road (TTR) parallel hybrid (diesel-electric) powertrain. Some unique approaches used in powertrain-level control of other commercial and prototype vehicles have been adopted to incrementally develop this control strategy. The real-time performance of the control strategy has been analyzed through on-road and chassis dynamometer tests over several standard drive cycles. Substantial quantitative improvements in the overall HEV performance over the stock configuration, including better acceleration and fuel-economy have been achieved