Green's functions in full-potential multiple-scattering theory
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nuclear (including radiation effects), defects, me↗
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Community structure – Ecosystem function relationships in the Congo Basin methane cycle depend on the physiological scale of function
Belowground ecosystem processes can be highly variable and difficult to predict using microbial community data. Here, we argue that this stems from at least three issues: (a) complex covariance structure of samples (with environmental conditions or spatial proximity) can make distinguishing biotic drivers a challenge; (b) communities can control ecosystem processes through multiple mechanisms, making the identification of these controls a challenge; and (c) ecosystem function assessments can be broad in physiological scale, encapsulating multiple processes with unique microbially mediated controls. In this work, we test these assertions using methane (CH 4 )-cycling processes in soil samples collected along a wetland-to-upland habitat gradient in the Congo Basin. We perform our measurements of function under controlled laboratory conditions and statistically control for environmental covariates to aid in identifying biotic drivers. We divide measurements of microbial communities into four attributes (abundance, activity, composition, and diversity) that represent different forms of community control. Lastly, our process measurements differ in physiological scale, including broader processes (gross methanogenesis and methanotrophy) that involve more mediating groups, to finer processes (hydrogenotrophic methanogenesis and high-affinity CH 4 oxidation) with fewer mediating groups. We observed that finer scale processes can be more readily predicted from microbial community structure than broader scale processes. In addition, the nature of those relationships differed, with broad processes limited by abundance while fine-scale processes were associated with diversity and composition. These findings demonstrate the importance of carefully defining the physiological scale of ecosystem function and performing community measurements that represent the range of possible controls on ecosystem processes.
54 ENVIRONMENTAL SCIENCES↗
Asymptotic Normalization Coefficients (Nuclear Vertex Constants), Three-Body Asymptotic Normalization Functions (On-Shell Vertex Functions) and Nuclear Astrophysics
In the present review work, the main methods of the determination of asymptotic normalization coefficients (or respective nuclear vertex constants) for the A + x → B channel and of threebody asymptotic normalization functions (or respective on-shell vertex functions) for the A + b + c → B channel are briefly discussed. The main attention is paid both to the use of the specific asymptotic normalization coefficients and three-body asymptotic normalization functions as a source of getting the valuable information about the pair (nucleon–nucleon, nucleon–cluster and cluster–cluster) nuclear interactions and to their application for the specific direct nuclear-astrophysical radiative capture and peripheral transfer reactions at low energies.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Progress at the interface of wave-function and density-functional theories
The Kohn-Sham (KS) potential of density-functional theory (DFT) emerges as the minimizing effective potential in a variational scheme that does not involve fixing the unknown single-electron density. Using Rayleigh Schroedinger (RS) perturbation theory (PT), we construct ab initio approximations for the energy difference, the minimization of which determines the KS potential directly - thereby bypassing DFT's traditional algorithm to search for the density that minimizes the total energy. From second-order RS PT, we obtain variationally stable energy differences to be minimized, solving the severe problem of variational collapse of orbital-dependent exchange-correlation functionals based on second-order RS PT.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
METALLICITY AND THE UNIVERSALITY OF THE INITIAL MASS FUNCTION
The stellar initial mass function (IMF), along with the star formation rate, is one of the fundamental properties that any theory of star formation must explain. An interesting feature of the IMF is that it appears to be remarkably universal across a wide range of environments. Particularly, there appears to be little variation in either the characteristic mass of the IMF or its high-mass tail between clusters with different metallicities. Previous attempts to understand this apparent independence of metallicity have not accounted for radiation feedback from high-mass protostars, which can dominate the energy balance of the gas in star-forming regions. We extend this work, showing that the fragmentation of molecular gas should depend only weakly on the amount of dust present, even when the primary heating source is radiation from massive protostars. First, we report a series of core collapse simulations using the ORION AMR code that systematically vary the dust opacity and show explicitly that this has little effect on the temperature or fragmentation of the gas. Then, we provide an analytic argument for why the IMF varies so little in observed star clusters, even as the metallicity varies by a factor of 100.
79 ASTRONOMY AND ASTROPHYSICS↗
Evaluating the impact of functional groups on membrane‐mediated CO 2 / N 2 gas separations using a common polymer backbone
Abstract Polymeric membranes have shown tremendous promise for the separation of CO 2 from flue gas streams. However, few systematic studies have been conducted to better understand the impact that chemical functionalities have on membrane‐based gas separation performance. To address this gap, we herein describe the synthesis and gas separation performance of a series of vinyl‐addition polynorbornenes bearing various CO 2 ‐philic functional groups. To facilitate direct comparison between functional groups, each material was designed to maintain a common polymer backbone. Though the incorporation of CO 2 ‐philic moieties within a dense polymeric membrane is frequently hypothesized to enhance CO 2 solubility, and thereby increase CO 2 /N 2 selectivity, our results demonstrate that the incorporation of CO 2 ‐philic groups onto a common polymer backbone do not necessarily result in increased gas separation performance. Experimental and computational results demonstrate that the incorporation of amidoxime groups onto a polynorbornene backbone increase CO 2 /N 2 selectivity, whereas commonly employed ethereal side chains only increased permeability.
Higgins, Morgan A.↗
Plant Based Poly-functional Hindered Phenol Derivative as an Alternative for Silane in Cis-Polyisoprene and its Functionalized Derivative Systems Containing Nano-sized Particulates
The present work provides extensive insight into the newly developed sustainable bio-resin (terpene) functionalized Natural Rubber (NR). Structural elucidation of the functionalized NR was established by proton nuclear magnetic resonance ({sup 1}H NMR) and Fourier transform infrared spectroscopy (FTIR) respectively. This study demonstrates the effect of Bio-Resin Functionalized NR (BR-NR)/Epoxidized Natural rubber (ENR) blends combined with four different specific surface areas of highly dispersible silica (HDS). The primary aim of these analyses is the description of the interfacial area on the HDS surface involved in physical form (Micro pearl and Granule) and synergistic rubber-filler interaction mechanism for the superior reinforcement. Improved state of HDS dispersion has been achieved in absence of conventional toxic processing oil, silane coupling agent and normal zinc oxide. Remarkable improvement in overall properties corroborated with various meticulous characterization including cure characteristics, bound rubber content, Mullins effect and physico-mechanical properties etc. An augmented rubber-filler interaction is also supported by micro computed tomography morphology study. Dynamic mechanical analysis shows an ultra-low rolling resistance coupled with high traction and advanced elastic response of the greener macromolecules. More decisively, the macromolecule system toned up sparingly in the presence of the bio-resin. Newly developed BR-NR together with ENR 25 and their significant contribution to the improvements of properties are schematically explained.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Scandium functionalized carbon aerogel: Synthesis of nanoparticles and structure of a new ScOCl and properties of NaAlH{sub 4} as a function of pore size
A new method for scandium-functionalization of carbon aerogels forming nanoparticles of a new scandiumoxochloride, ScOCl is presented. Sodium aluminiumhydride, NaAlH{sub 4}, is successfully melt infiltrated into the nano porous scaffolds with pore sizes of D{sub max}=7, 10, 13, 21, 26 and 39 nm, containing scandium based nano particles (<2.9 wt%) confirmed by elemental analysis and scanning electron microscopy. A systematic study of hydrogen storage properties of the nano composite materials is presented. An aqueous solution of ScCl{sub 3} was initially infiltrated and formed nanoconfined [Sc(OH)(H{sub 2}O){sub 5}]{sub 2}Cl{sub 4}(H{sub 2}O){sub 2}, which transforms to nanoparticles of a new scandium oxochloride, ScOCl at 192 °C and to Sc{sub 2}O{sub 3} at 420 °C. ScOCl crystallizes in an orthorhombic unit cell a=3.4409(8), b=3.9613(6) and c=8.178(2) Å, space group Pmmn, and is built from layers of [ScO{sub 4}Cl{sub 2}] octahedra forming neutral ScOCl layers. Temperature programmed desorption mass spectroscopy shows slightly improved kinetics for release of hydrogen with decreasing pore size. Continuous cycling of hydrogen release and uptake measured by the Sieverts' method reveal a larger preserved hydrogen storage capacity for scandium-functionalized aerogel with the larger pores (39 nm). - Highlights: • New synthesis approach for nanoporous Sc-functionalization carbon aerogel (Sc-CA). • The new scandium oxochloride, ScOCl, structure is obtained. • NaAlH{sub 4} nanoconfined in Sc-CA with pores ranging between 7 nm<D{sub max}<39 nm. • Improved H{sub 2} release kinetics obtained with decreasing pore size. • Nanoconfinement (D{sub max}=39 nm) retains 71% of the H{sub 2} capacity after four cycles.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
The proton–Ω correlation function in Au + Au collisions at s NN = 200 GeV
Not Available
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Structure-function relationships in photosynthetic membranes: Challenges and emerging fields
Not provided.
Biochemistry & Molecular Biology↗
Superparamagnetic iron oxide polyacrylic acid coated γ-Fe{sub 2}O{sub 3} nanoparticles do not affect kidney function but cause acute effect on the cardiovascular function in healthy mice
This study describes the distribution of intravenously injected polyacrylic acid (PAA) coated γ-Fe{sub 2}O{sub 3} NPs (10 mg kg{sup −1}) at the organ, cellular and subcellular levels in healthy BALB/cJ mice and in parallel addresses the effects of NP injection on kidney function, blood pressure and vascular contractility. Magnetic resonance imaging (MRI) and transmission electron microscopy (TEM) showed accumulation of NPs in the liver within 1 h after intravenous infusion, accommodated by intracellular uptake in endothelial and Kupffer cells with subsequent intracellular uptake in renal cells, particularly the cytoplasm of the proximal tubule, in podocytes and mesangial cells. The renofunctional effects of NPs were evaluated by arterial acid–base status and measurements of glomerular filtration rate (GFR) after instrumentation with chronically indwelling catheters. Arterial pH was 7.46 ± 0.02 and 7.41 ± 0.02 in mice 0.5 h after injections of saline or NP, and did not change over the next 12 h. In addition, the injections of NP did not affect arterial PCO{sub 2} or [HCO{sub 3}{sup −}] either. Twenty-four and 96 h after NP injections, the GFR averaged 0.35 ± 0.04 and 0.35 ± 0.01 ml min{sup −1} g{sup −1}, respectively, values which were statistically comparable with controls (0.29 ± 0.02 and 0.33 ± 0.1 ml{sup –1} min{sup –1} 25 g{sup –1}). Mean arterial blood pressure (MAP) decreased 12–24 h after NP injections (111.1 ± 11.5 vs 123.0 ± 6.1 min{sup −1}) associated with a decreased contractility of small mesenteric arteries revealed by myography to characterize endothelial function. In conclusion, our study demonstrates that accumulation of superparamagnetic iron oxide nanoparticles does not affect kidney function in healthy mice but temporarily decreases blood pressure. -- Highlights: ► PAA coated γ-Fe{sub 2}O{sub 3} nanoparticles were injected intravenously into healthy mice. ► We examine the distribution and physiological effects of nanoparticle accumulation. ► No effects of accumulation in kidney on acid-base status or GFR. ► Acute hypotension associated with decreased contractility of small vessels. ► We demonstrate physiological effects of PAA γ-Fe{sub 2}O{sub 3} NP for medical purposes.
60 APPLIED LIFE SCIENCES↗
How Accurate Are Approximate Density Functionals for Noncovalent Interaction of Very Large Molecular Systems?
Noncovalent intermolecular interactions are very important in many research areas. Therefore, it is vital to understand the extent to which approximate density functionals give a proper description of noncovalent interactions. Previous research has demonstrated that some approximate density functionals can predict usefully accurate interaction energies for many noncovalent systems; however, most of that work is limited to small and moderate-sized molecules. Very recently though, accurate benchmarks have become available for some very large molecules. Here, the present work applies 21 approximate density functionals to compute the binding energies of seven large molecular systems that have a number of atoms ranging from 200 to 910. The results are judged by comparison to the recently published CIM-DLPNO-CCSD(T) results, which are assumed to provide a reliable benchmark. The five most accurate methods among those tested are found to be PW6B95-D4, PW6B95-D3(BJ), revM11, M06-L, and MN15.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory
The dipole moment is the molecular property that most directly indicates molecular polarity. The accuracy of computed dipole moments depends strongly on the quality of the calculated electron density, and the breakdown of single-reference methods for strongly correlated systems can lead to poor predictions of the dipole moments in those cases. Here, we derive the analytical expression for obtaining the electric dipole moment by multiconfiguration pair density functional theory (MCPDFT), and we assess the accuracy of MC-PDFT for predicting dipole moments at equilibrium and nonequilibrium geometries. We show that MC-PDFT dipole moment curves have reasonable behavior even for stretched geometries, and they significantly improve upon the CASSCF results by capturing more electron correlation. Herein, the analysis of a dataset consisting of 18 first-row transition metal diatomics and 6 main-group polyatomic molecules with multireference character suggests that MC-PDFT and its hybrid extension (HMC-PDFT) perform comparably to CASPT2 and MRCISD+Q methods and have a mean unsigned deviation of 0.2–0.3 D with respect to the best available dipole moment reference values. We explored the dependence of the predicted dipole moments upon the choice of the on-top density functional and active space, and we recommend the tPBE and hybrid tPBE0 on-top choices for the functionals combined with the moderate correlated participating orbital scheme for selecting the active space. With these choices, the mean unsigned deviations (in debyes) of the calculated equilibrium dipole moments from the best estimates are 0.77 for CASSCF, 0.29 for MC-PDFT, 0.24 for HMCPDFT, 0.28 for CASPT2, and 0.25 for MRCISD+Q. These results are encouraging because the computational cost of MC-PDFT or HMC-PDFT is largely reduced compared to the CASPT2 and MRCISD+Q methods.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Roles of Chemical Functionality and Pore Curvature in the Design of Nanoporous Proton Conductors
Nanoporous proton-transporting media are critical components in fuel cells and other electrochemical devices, yet general molecular design criteria for new materials with enhanced performance remain obscure. Aqueous lyotropic liquid crystals (LLCs) comprise a platform for detailed studies of the molecular-level features governing proton transport in monodisperse, water-filled nanopores lined with well-defined chemical functionalities. Here, we report new alkylsulfonic acid LLCs that exhibit H+ conductivities as high as σ = 380 mS/cm at 80°C, which rival those of more acidic, perfluorinated polymers, thus demonstrating that the acidity of the pore functionality is not the sole determinant of proton transport. Direct experimental comparisons of LLCs with convex and concave nanopores of similar dimensions indicate that H+ conductivities therein sensitively depend on the hydration state of the acid functionalities and the pore curvature. These experiments suggest that judicious manipulation of pore curvature provides a new means for optimizing the activities of proton-exchange membranes and nanoporous solid acid catalysts.
36 MATERIALS SCIENCE↗