15 Search Results

Both in vitro and in vivo models are employed for assessing the pandemic potential of novel and emerging influenza A viruses in laboratory settings, but systematic examinations of how well viral titer measurements obtained in vitro align with results from in vivo experimentation are not frequently performed. We show that certain viral titer measurements following infection of a human bronchial epithelial cell line are positively correlated with viral titers in specimens collected from virus-inoculated ferrets and employ mathematical modeling to identify commonalities between viral infection progression between both models.

Wang et al. (Research Articles, 11 December 2020, p. 1295) reported a large decrease in CO₂ fertilization effect (CFE) across the globe during the period 1982–2015 and suggested that ecosystem models underestimate the rate of CFE decline. We find that their claims are artifacts of incorrect processing of satellite data and problematic methods for deriving and comparing CFE between satellite data and model simulations.

The equilibrium van der Waals binding energy is an important factor in the design of materials and devices. However, it presents great computational challenges for materials built up from nanostructures. Here we investigate the binding-energy scaling behavior from first-principles calculations. We show that the equilibrium binding energy per atom between identical nanostructures can scale up or down with nanostructure size, but can be parametrized for large $$\mathscr{N}$$ with an analytical formula (in meV/atom), $$E_b\mathscr{N} = a + b/\mathscr{N} + c/\mathscr{N}^2 + d/\mathscr{N}^3$$ where $$\mathscr{N}$$ is the number of atoms in a nanostructure and $a, b, c$ and $$d$$ are fittingmore » parameters, depending on the properties of a nanostructure. The formula is consistent with a finite large-size limit of binding energy per atom. We find that there are two competing factors in the determination of the binding energy: Nonadditivities of van der Waals coefficients and center-to-center distance between nanostructures. To decode the detail, the nonadditivity of the static multipole polarizability is investigated from an accurate spherical-shell model. Finally, we find that the higher-order multipole polarizability displays ultrastrong intrinsic nonadditivity, no matter if the dipole polarizability is additive or not.« less

A very specific ensemble of ground and excited states is shown to yield an exact formula for any excitation energy as a simple correction to the energy difference between orbitals of the Kohn-Sham ground state. This alternative scheme avoids either the need to calculate many unoccupied levels as in time-dependent density functional theory (TDDFT) or the need for many self-consistent ensemble calculations. Here, the symmetry-eigenstate Hartree-exchange (SEHX) approximation yields results comparable to standard TDDFT for atoms. With this formalism, SEHX yields approximate double excitations, which are missed by adiabatic TDDFT.

Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized gradient approximations (meta-GGA) are usually done according to the generalized Kohn-Sham (gKS) formalism. The exchange-correlation potential of the gKS equation is nonmultiplicative, which prevents systematic comparison of meta-GGA band structures to those of the LDA and the GGA. We implement the optimized effective potential (OEP) of the meta-GGA for periodic systems, which allows us to carry out meta-GGA calculations in the same KS manner as for the LDA and the GGA. We apply the OEP to several meta-GGAs, including the new SCAN functional [Phys. Rev.more » Lett. 115, 036402 (2015)]. Here, we find that the KS gaps and KS band structures of meta-GGAs are close to those of GGAs. They are smaller than the more realistic gKS gaps of meta-GGAs, but probably close to the less-realistic gaps in the band structure of the exact KS potential, as can be seen by comparing with the gaps of the EXX+RPA OEP potential. The well-known grid sensitivity of meta-GGAs is much more severe in OEP calculations.« less

Abstract Most of the Earth System Models ( ESMs ) project increases in net primary productivity ( NPP ) and terrestrial carbon (C) storage during the 21st century. Despite empirical evidence that limited availability of phosphorus (P) may limit the response of NPP to increasing atmospheric CO ₂ , none of the ESMs used in the previous Intergovernmental Panel on Climate Change assessment accounted for P limitation. We diagnosed from ESM simulations the amount of P need to support increases in carbon uptake by natural ecosystems using two approaches: the demand derived from (1) changes in C stocks and (2)more » changes in NPP . The C stock‐based additional P demand was estimated to range between −31 and 193 Tg P and between −89 and 262 Tg P for Representative Concentration Pathway ( RCP ) 2.6 and RCP8.5 , respectively, with negative values indicating a P surplus. The NPP ‐based demand, which takes ecosystem P recycling into account, results in a significantly higher P demand of 648–1606 Tg P for RCP2 .6 and 924–2110 Tg P for RCP8 .5. We found that the P demand is sensitive to the turnover of P in decomposing plant material, explaining the large differences between the NPP ‐based demand and C stock‐based demand. The discrepancy between diagnosed P demand and actual P availability (potential P deficit) depends mainly on the assumptions about availability of the different soil P forms. Overall, future P limitation strongly depends on both soil P availability and P recycling on ecosystem scale.« less

Our aim is to investigate how ecosystem water-use efficiency (WUE) varies spatially under different climate conditions, and how spatial variations in WUE differ from those of transpiration-based water-use efficiency (WUE_t) and transpiration-based inherent water-use efficiency (IWUE_t). LocationGlobal terrestrial ecosystems. We investigated spatial patterns of WUE using two datasets of gross primary productivity (GPP) and evapotranspiration (ET) and four biosphere model estimates of GPP and ET. Spatial relationships between WUE and climate variables were further explored through regression analyses. Global WUE estimated by two satellite-based datasets is 1.9 ± 0.1 and 1.8 ± 0.6g C m^-2mm^-1 lower than the simulations frommore » four process-based models (2.0 ± 0.3g C m^-2mm^-1) but comparable within the uncertainty of both approaches. In both satellite-based datasets and process models, precipitation is more strongly associated with spatial gradients of WUE for temperate and tropical regions, but temperature dominates north of 50 degrees N. WUE also increases with increasing solar radiation at high latitudes. The values of WUE from datasets and process-based models are systematically higher in wet regions (with higher GPP) than in dry regions. WUE_t shows a lower precipitation sensitivity than WUE, which is contrary to leaf- and plant-level observations. IWUE_t, the product of WUE_t and water vapour deficit, is found to be rather conservative with spatially increasing precipitation, in agreement with leaf- and plant-level measurements. In conclusion, WUE, WUE_t and IWUE_t produce different spatial relationships with climate variables. In dry ecosystems, water losses from evaporation from bare soil, uncorrelated with productivity, tend to make WUE lower than in wetter regions. Yet canopy conductance is intrinsically efficient in those ecosystems and maintains a higher IWUEt. This suggests that the responses of each component flux of evapotranspiration should be analysed separately when investigating regional gradients in WUE, its temporal variability and its trends.« less