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We compare the behavior of the finite-temperature Hartree-Fock model with that of thermal density functional theory using both ground-state and temperature-dependent approximate exchange functionals. The test system is bcc Li in the temperature-density regime of warm dense matter (WDM). In this exchange-only case, there are significant qualitative differences in results from the three approaches. Those differences may be important for Born-Oppenheimer molecular dynamics studies of WDM with ground-state approximate density functionals and thermal occupancies. Such calculations require reliable regularized potentials over a demanding range of temperatures and densities. By comparison of pseudopotential and all-electron results at ${\mathrm T} = 0$K for small Li clusters of local bcc symmetry and bond-lengths equivalent to high density bulk Li, we determine the density ranges for which standard projector augmented wave (PAW) and norm-conserving pseudopotentials are reliable. Then we construct and use all-electron PAW data sets with a small cutoff radius which are valid for lithium densities up to at least 80 g/cm$^3$.

Batch leach tests (BLTs) and column leach tests (CLTs) were conducted on bottom ash (BA), lagoon ash (LA), soil (S), and bottom ash-soil (BA-S) and lagoon ash-soil (LA-S) mixtures to evaluate the environmental feasibility of using these as fill materials to raise the ground level at construction sites. For the BLTs, the leachability of the elements (i.e., Cr, Mn, Ni, and Zn) generally increased with decreasing pH from 6.3 to 3.0. In addition, the concentration of all the elements analyzed in the leachates increased with decreasing the liquid-to-solid (L/S) ratio. Freezing-thawing cycles had no significant effect on the leachability of the elements found in the BLTs. The initial concentrations of the leachates from the CLTs were higher than those of the leachates from the BLTs regardless of the materials tested due to the lower L/S ratio. The initial concentrations of As, Ni, Mn, Se, Cl-, and SO4(2-) in the leachates from the CLTs for the LA, BA, and LA-S and BA-S mixtures exceeded the drinking water standards (DWSs), which suggests that these materials may pose a risk to groundwater when these materials are used in areas where there is little dilution.

AbstractClimate change amplifies dry and hot extremes, yet the mechanism, extent, scope, and temporal scale of causal linkages between dry and hot extremes remain underexplored. Here using the concept of system dynamics, we investigate cross-scale interactions within dry-to-hot and hot-to-dry extreme event networks and quantify the magnitude, temporal-scale, and physical drivers of cascading effects (CEs) of drying-on-heating and vice-versa, across the globe. We find that locations exhibiting exceptionally strong CE (hotspots) for dry-to-hot and hot-to-dry extremes generally coincide. However, the CEs differ strongly in their timescale of interaction, hydroclimatic drivers, and sensitivity to changes in the soil-plant-atmosphere continuum and background aridity. The CE of drying-on-heating in the hotspot locations reaches its peak immediately driven by the compounding influence of vapor pressure deficit, potential evapotranspiration, and precipitation. In contrast, the CE of heating-on-drying peaks gradually dominated by concurrent changes in potential evapotranspiration, precipitation, and net-radiation with the effect of vapor pressure deficit being strongly controlled by ecosystem isohydricity and background aridity. Our results help improve our understanding of the causal linkages and the predictability of compound extremes and related impacts.

Recent research has indicated that substantial differences may exist between the concentration of organic bases in heart blood specimens and that in peripheral blood specimens. This study was designed to determine the distribution characteristics of ethyl alcohol in postmortem blood. The heart blood/femoral blood ethyl alcohol ratio was determined for 100 cases. In the majority of cases exhibiting alcohol concentration differences greater than 0.02 mg/dL, the specimens were suspect because of their physical appearance, trauma to the decedent in the area of specimen collection, gross differences in hematocrits, or large volume differences in the two specimens. An additional set of experiments was conducted to illustrate that the volume of blood and the amount of sodium fluoride preservative placed in the collection tube can have a substantial effect upon the subsequently measured ethyl alcohol concentration. These factors can adversely affect the observed heart blood/femoral blood alcohol ratio and must be considered when evaluating the distribution characteristics of ethyl alcohol in postmortem specimens.

Moss-associated N2 fixation by epiphytic microbes is a key biogeochemical process in nutrient-limited high-latitude ecosystems. Abiotic drivers, such as temperature and moisture, and the identity of host mosses are critical sources of variation in N2 fixation rates. An understanding of the potential interaction between these factors is essential for predicting N inputs as moss communities change with the climate. To further understand the drivers and results of N2 fixation rate variation, we obtained natural abundance values of C and N isotopes and an associated rate of N2 fixation with 15N2 gas incubations in 34 moss species collected in three regions across Alaska, USA. We hypothesized that δ15N values would increase toward 0‰ with higher N2 fixation to reflect the increasing contribution of fixed N2 in moss biomass. Second, we hypothesized that δ13C and N2 fixation would be positively related, as enriched δ13C signatures reflect abiotic conditions favorable to N2 fixation. We expected that the magnitude of these relationships would vary among types of host mosses, reflecting differences in anatomy and habitat. We found little support for our first hypothesis, with only a modest positive relationship between N2 fixation rates and δ15N in a structural equation model. We found a significant positive relationship between δ13C and N2 fixation only in Hypnales, where the probability of N2 fixation activity reached 95% when δ13C values exceeded - 30.4‰. We conclude that moisture and temperature interact strongly with host moss identity in determining the extent to which abiotic conditions impact associated N2 fixation rates.

Climate change is increasing overall temporal variability in precipitation resulting in a seasonal water availability, both increasing periods of flooding and water scarcity. During low water availability periods, the concentration of leachates from riparian vegetation increases, subsequently increasing dissolved organic matter (DOM). Moreover, shifts in riparian vegetation by land use changes impact the quantity and quality of DOM. Our objective was to test effects of increasing DOM concentrations from Eucalyptus grandis (one of the most cultivated tree species in the world) leachates on the metabolism (respiration, R; gross primary productivity, GPP) and extracellular enzyme activities (EEAs) of freshwater biofilms. To test effects of DOM concentrations on freshwater biofilm functions, we incubated commercial cellulose sponges in a freshwater pond to allow biofilm colonization, and then exposed biofilms to five different concentrations of leaf-litter leachates of E. grandis for five days. To test if responses to DOM concentrations varied with colonization stage of biofilms, we measured treatment effects on biofilms colonizing standard substrates after one, two, three and four weeks of colonization. Increases in leachates concentrations enhanced biofilm heterotrophy, increasing R rates and decreasing GPP. Leachate concentrations did not affect biofilm EEAs, and changes in biofilm metabolism were not explained by treatment-induced changes in biofilm biomass or stoichiometry. We detected the lowest production:respiration ratios, i.e. more heterotrophic assemblages, with the most concentrated leachate solution and the most advanced biofilm colonization stages. Shifts in quantity of dissolved organic matter in freshwaters may further influence ecosystem metabolism and carbon processing.

Batch biochemical methane potential (BMP) assays to evaluate the methane yield of biogas substrates such as energy crops are usually carried out with undiluted inoculum. A BMP assay was performed on two energy crops (green cuttings and grass silage). Anaerobic digestion was performed both with and without supplementation of three commercial additives containing trace metals in liquid, solid or adsorbed form (on clay particles). In order to reveal positive effects of trace metal supplementation on the methane yield, besides undiluted inoculum, 3-fold and 10-fold dilutions of the inoculum were applied for substrate digestion. Diluted inoculum variants were supplemented with both mineral nutrients and pH-buffering substances to prevent a collapse of the digestion process. As expected, commercial additives had no effect on the digestion process performed with undiluted inoculum, while significant increases of methane production through trace element supplementation could be observed on the diluted variants. The effect of inoculum dilution may be twofold: (1) decrease in trace metal supplementation from the inoculum and (2) reduction in the initial number of bacterial cells. Bacteria require higher growth rates for substrate degradation and hence have higher trace element consumption. According to common knowledge of the biogas process, periods with volatile fatty acids accumulation and decreased pH may have occurred in the course ofanaerobic digestion. These effects may have led to inhibition, not only ofmethanogenes and acetogenes involved in the final phases of methane production, but also offibre-degrading bacterial strains involved in polymer hydrolysis. Further research is required to confirm this hypothesis.