Redox reactions with empirical potentials: Atomistic battery discharge simulations

Batteries are pivotal components in overcoming some of today's greatest technological challenges. Yet to date there is no self-consistent atomistic description of a complete battery. We take first steps toward modeling of a battery as a whole microscopically. Our focus lies on phenomena occurring at the electrode-electrolyte interface which are not easily studied with other methods. We use the redox split-charge equilibration (redoxSQE) method that assigns a discrete ionization state to each atom. Along with exchanging partial charges across bonds, atoms can swap integer charges. With redoxSQE we study the discharge behavior of a nano-battery, and demonstrate that this reproduces the generic properties of a macroscopic battery qualitatively. Examples are the dependence of the battery's capacity on temperature and discharge rate, as well as performance degradation upon recharge.Comment: 14 pages, 10 figure

Evaluation of EPIC for Three Minnesota Cropping Systems

The Erosion Productivity Impact Calculator (EPIC) model was tested using four years of field data collected at a site near Lamberton, Minnesota, under three different crop rotations: continuous corn (Zea mays L.) or CC, soybean (Glycine max L.)-corn (SC), continuous alfalfa (Medicago sativa L.) or CA. The model was evaluated by comparing measured versus predicted subsurface drainage flow (tile flow), nitratenitrogen (NO3-N) loss in tile flow, residual NO3-N in the soil profile, crop N uptake, and yield. Initially, EPIC was run using standard Soil Conservation Service (SCS) runoff curve numbers (CN2) suggested for the soil type at the site. Two different SC runs were performed with a nitrogen fixation parameter denoted as parm(7) set at either 1.0 or 0.3, reflecting uncertainty for this parameter. Under this scenario, EPIC accurately tracked monthly CC and SC variations of tile flow (r2 = 0.86 and 0.90) and NO3- N loss (r2 = 0.69 and 0.52 or 0.62). However, average annual CC and SC tile flows were under-predicted by 32 and 34 percent, and corresponding annual NO3-N losses were under-predicted by 11 and 41 or 52 percent. Predicted average annual tile flows and NO3-N losses improved following calibration of the CN2; CC and SC tile flow under-predictions were -9 and -12 percent while NO3-N losses were 0.6 and -54 or -24 percent. In general, EPIC reliably replicated the impacts of different crop management systems on nitrogen fate; e.g., greater N loss under CC and SC than CA, and less residual soil N under CA as compared to the other cropping systems. The simulated CA monthly tile flows and NO3-N losses also compared poorly with observed values (r2 values of 0.27 and 0.19). However, the predicted CA annual drainage volumes and N losses were of similar magnitude to those measured, which is of primary interest when applying models such as EPIC on a regional scale

Bottom-up Effects of Substrate on Two Adjacent Shrub Communities and the Distribution of a Rare and Endangered Plant Species, Astragalus jaegerianus Munz.

Edaphic habitats are botanically interesting because of differences in vegetation with neighboring sites and because they tend to harbor rare species. In the central Mojave Desert, there are granite colluvial substrates where creosote bush, the dominant shrub in the area, is sparser and generally smaller than in the neighboring creosote bush communities. It is on these sites that the Lane Mountain milkvetch, a rare and federally endangered species, is restricted. The milkvetch is a nitrogen-fixer and grows under and within the canopy of host shrubs. Our previous studies have demonstrated that the milkvetch has no preference for species of host shrub, except Larrea tridentata, which appears to be an unsuitable host plant for the milkvetch. In this study, we surveyed three transects within milkvetch habitats and three transects in adjacent creosote bush habitats in the year 2000 and again in 2010, a period coincident with long-term drought conditions in the Mojave Desert. Our results show that adjacent milkvetch and creosote bush shrub communities differ significantly in shrub height, shrub volume, and shrub density in the year 2000: the shrubs in milkvetch communities were more numerous but smaller compared to adjacent creosote bush scrub. Species richness also differed between communities in the year 2000: milkvetch communities contained 19 different shrub species and creosote bush communities had only 9 species. Surveys in 2010 show that the drought had significant negative effects on both shrub communities. Total shrub mortality (166 shrubs) was high compared to shrub recruitment (16 shrubs), and the majority of mortality and recruitment occurred in milkvetch communities (131 deaths and 16 recruits). Shrub densities decreased significantly in milkvetch communities in 2010, but were still considerably higher than in creosote bush communities. These results suggest that the restricted distribution of the Lane Mountain milkvetch may be the result of higher shrub densities in milkvetch shrub communities; increased shrub densities increases the proximity of suitable host shrubs, which in turn increase the probability of successful seed dispersal and establishment

Speech Communication

Contains reports on two research projects.U.S. Navy Office of Naval Research (Contract N00014-67-A-0204-0064)National Institutes of Health (Grant 5 ROl NS04332-09)National Science Foundation (Grant GK-31353

The economic and innovation contribution of universities: a regional perspective

Universities and other higher education institutions (HEIs) have come to be regarded as key sources of knowledge utilisable in the pursuit of economic growth. Although there have been numerous studies assessing the economic and innovation impact of HEIs, there has been little systematic analysis of differences in the relative contribution of HEIs across regions. This paper provides an exploration of some of these differences in the context of the UK’s regions. Significant differences are found in the wealth generated by universities according to regional location and type of institution. Universities in more competitive regions are generally more productive than those located in less competitive regions. Also, traditional universities are generally more productive than their newer counterparts, with university productivity positively related to knowledge commercialisation capabilities. Weaker regions tend to be more dependent on their universities for income and innovation, but often these universities under-perform in comparison to counterpart institutions in more competitive regions. It is argued that uncompetitive regions lack the additional knowledge infrastructure, besides universities, that are more commonly a feature of more competitive regions

Rarity in Astragalus: a California Perspective

Astragalus (Fabaceae), the largest genus of plants in the world with an estimated 3270 species, is known for large numbers of rare endemic species. An inventory of patterns of climatic, topographic, and edaphic diversity of Astragalus taxa in California (98 native species and 144 named taxa) provides a means to understand the occurrence of rarity in relation to climatic equitability and regional species richness of congeneric taxa. Most taxa in the genus have relatively small ranges of distribution, with 50% restricted geographically to a single Jepson Bioregion. The California Native Plant Society lists 51 Astragalus taxa (35% of the native Astragalus taxa) as rare, threatened, or endangered (RTE). Climate characteristics of geographic regions such as rainfall and temperature extremes show no obvious relationship to species richness or the proportion of listed taxa. Species richness is highest in the arid Great Basin (35 species and 53 taxa) combining both its components, followed by 29 species and 39 taxa in the Sierra Nevada East region that includes the White and Inyo Mountains. The Mojave Desert is also high in diversity with 32 species and 39 taxa, but in contrast the Sonoran Desert region is low with only 12 species and 14 taxa. Despite ranking highest in the number of Astragalus taxa present, the Great Basin regions are low in their proportion of RTE taxa (17%) compared to the South Coast Region (39.5%) and Mojave Desert (32%). Strong edaphic specialization is associated with the majority but not all RTE taxa. While no single ecophysiological adaptation can explain this pattern, it is significant that Astragalus taxa have the potential ability to develop symbiotic nitrogen fixation, and this trait is key to success in soils not conducive to growth of many potential competitors. Land use changes, alien grass invasion and grazing, among other threats, are increasing fragmentation of habitats for many rare taxa with consequent impacts on gene flow. The continued survival of rare and locally endemic taxa will require improved knowledge of their individual demographic traits and long-term population dynamics

Multiple Molecular H2 Outflows in AFGL 618

We report high spatial (0.5 arcsec) and high spectral (9 km/s) resolution spectro-imaging of the 2.12 micron H2 1-0 S(1) line in the proto-planetary nebula AFGL 618 using BEAR at the CFHT. The observations reveal the presence of multiple, high-velocity, molecular outflows that align with the remarkable optical jets seen in HST images. The structure and kinematics of the outflows show how jets interact with circumstellar gas and shape the environment in which planetary nebulae form.Comment: 14 pages, 5 figures. To appear in The Astrophysical Journal Letter

VLA Observations of H I in the Helix Nebula (NGC 7293)

We report the detection of 21-cm line emission from H I in the planetary nebula NGC 7293 (the Helix). The observations, made with the Very Large Array, show the presence of a ring of atomic hydrogen that is associated with the outer portion of the ionized nebula. This ring is most probably gas ejected in the AGB phase that has been subsequently photodissociated by radiation from the central star. The H I emission spreads over about 50 km/s in radial velocity. The mass in H I is approximately 0.07 solar masses, about three times larger than the mass in molecular hydrogen and comparable with the mass in ionized hydrogen.Comment: 19 pages, 9 figure

Using Co-operative Inquiry to embed Education for Sustainable Development (ESD) across all programmes offered by Plymouth Institute of Education (PIoE)

Our aim is to embed Education for Sustainable Development across all of our courses, ensuring that all students benefit from an education where social, economic and environmental sustainability is woven into the very fabric of their learning experience, thereby producing graduates who take this learning forward and embed it in their own teaching. To achieve this, the aims of the projects were: To embed elements of ESD in all PIoE programmes utilising a co-operative inquiry approach (Heron and Reason 2001) • To critically evaluate co-operative inquiry (CI) as an effective mechanism for the implementation of ESD in HE.PedRI

Jets and the shaping of the giant bipolar envelope of the planetary nebula KjPn 8

A hydrodynamic model involving cooling gas in the stagnation region of a collimated outflow is proposed for the formation of the giant parsec-scale bipolar envelope that surrounds the planetary nebula KjPn 8. Analytical calculations and numerical simulations are presented to evaluate the model. The envelope is considered to consist mainly of environmental gas swept-up by shocks driven by an episodic, collimated, bipolar outflow. In this model, which we call the ``free stagnation knot'' mechanism, the swept-up ambient gas located in the stagnation region of the bow-shock cools to produce a high density knot. This knot moves along with the bow-shock. When the central outflow ceases, pressurization of the interior of the envelope stops and its expansion slows down. The stagnation knot, however, has sufficient momentum to propagate freely further along the axis, producing a distinct nose at the end of the lobe. The model is found to successfully reproduce the peculiar shape and global kinematics of the giant bipolar envelope of KjPn 8.Comment: 20 pages + 8 figures (in 1 tar-file 0.67 Mb