Thermodynamic analysis of energy density in pressure retarded osmosis: The impact of solution volumes and costs
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Reimund, Kevin K.↗
SEARCH · Engineering Papers
Results for “mass function”
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Analysis of the Reactive CO 2 Surface Flux in Electrocatalytic Aqueous Flow Reactors
We study how the mass transfer of a chemical species in shear flow is suppressed by the production of a second species that partially reacts away the first species. The second species is produced at the surface with the first species as a reactant. Our work is directly motivated by electrochemical CO 2 reduction in aqueous flow reactors, where OH– molecules generated by the CO evolution reaction react away CO 2 molecules, ultimately inhibiting the mass transfer of CO 2 to the cathode surface. We derive a simple approximation of the Sherwood number, a dimensionless measure of the mass flux into the surface, as a function of the Péclet number, surface Damköhler number, and bulk Damköhler number, and we compare our approximation to numerical solutions of the governing equations. We find that in the diffusion-limited regime, the Sherwood number is well described by the classical Graetz-Lévêque result reduced by a reaction factor due to the competing bulk reaction; with the stoichiometry relevant to electrochemical CO 2 reduction, this reaction factor is 1/2. While the model problem we solve provides insight into how OH– production affects CO 2 mass transfer, experimental systems often involve more complex chemistry. We thus also show how a common buffered electrolyte, KHCO 3 , affects our results.
30 DIRECT ENERGY CONVERSION↗
Angle-dependent strong-field ionization of halomethanes
We study, experimentally and theoretically, the ionization probability of singly halogenated methane molecules, CH 3 Cl and CH 3 Br, in intense linearly polarized 800 nm laser pulses as a function of the angle between the molecular axis and the laser polarization. Experimentally, the molecules are exposed to two laser pulses with a relative time delay. The first, weaker pulse induces a nuclear rotational wave packet within the molecules, which are then ionized by the second, stronger pulse. The angle-dependent ionization yields are extracted from fits of the measured delay-dependent ionization signal to a superposition of moments of the rotational wave packet’s angular distribution. Angle-dependent strong-field ionization (SFI) yields are also calculated using time-dependent density functional theory. Good agreement between measurements and theory is obtained. Interestingly, we find a marked difference between the angle-dependence of the ionization yields for these two halomethane species despite the similar structure of their highest occupied molecular orbitals. Calculations reveal that these differences are a result of multichannel (CH 3 Cl) vs single-channel (CH 3 Br) ionization and of increased hole localization on Br vs Cl. By adding calculations for CH 3 F, we can discern clear trends in the ionization dynamics with increasing halogen mass. These results are illustrative, as chemical functionalization and molecular alignment are likely to be important parameters for initiating and controlling charge migration dynamics via SFI.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Optimal bispectrum constraints on single-field models of inflation
We use WMAP 9-year bispectrum data to constrain the free parameters of an 'effective field theory' describing fluctuations in single-field inflation. The Lagrangian of the theory contains a finite number of operators associated with unknown mass scales. Each operator produces a fixed bispectrum shape, which we decompose into partial waves in order to construct a likelihood function. Based on this likelihood we are able to constrain four linearly independent combinations of the mass scales. As an example of our framework we specialize our results to the case of 'Dirac-Born-Infeld' and 'ghost' inflation and obtain the posterior probability for each model, which in Bayesian schemes is a useful tool for model comparison. Our results suggest that DBI-like models with two or more free parameters are disfavoured by the data by comparison with single-parameter models in the same class.
79 ASTRONOMY AND ASTROPHYSICS↗
Sequence Ion Structures and Dissociation Chemistry of Deprotonated Sucrose Anions
We investigate the tandem mass spectrometry of regiospecifically labeled, deprotonated sucrose analytes. We utilize density functional theory calculations to model the pertinent gas-phase fragmentation chemistry of the prevalent glycosidic bond cleavages (B{sub 1}-Y{sub 1} and C{sub 1}-Z{sub 1} reactions) and compare these predictions to infrared spectroscopy experiments on the resulting B{sub 1} and C{sub 1} product anions. For the C{sub 1} anions, barriers to interconversion of the pyranose [α-glucose-H]{sup −}, C{sub 1} anions to entropically favorable ring-open aldehyde-terminated forms were modest (41 kJ mol{sup −1}) consistent with the observation of a band assigned to a carbonyl stretch at ~ 1680–1720 cm{sup −1}. For the B{sub 1} anions, our transition structure calculations predict the presence of both deprotonated 1,6-anhydroglucose and carbon 2-ketone ((4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)dihydro-2H-pyran-3(4H)-one) anion structures, with the latter predominating. This hypothesis is supported by our spectroscopic data which show diagnostic bands at 1600, 1674, and 1699 cm{sup −1} (deprotonated carbon 2-ketone structures), and at ~ 1541 cm{sup −1} (both types of structure) and RRKM rate calculations. The deprotonated carbon 2-ketone structures are also the lowest energy product B{sub 1} anions. .
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Axially deformed solution of the Skyrme–Hartree–Fock–Bogolyubov equations using the transformed harmonic oscillator basis (III) hfbtho (v3.00): A new version of the program
Here, we describe the new version 3.00 of the code hfbtho that solves the nuclear Hartree–Fock (HF) or Hartree–Fock–Bogolyubov (HFB) problem by using the cylindrical transformed deformed harmonic oscillator basis. In the new version, we have implemented the following features: (i) the full Gogny force in both particle–hole and particle–particle channels, (ii) the calculation of the nuclear collective inertia at the perturbative cranking approximation, (iii) the calculation of fission fragment charge, mass and deformations based on the determination of the neck, (iv) the regularization of zero-range pairing forces, (v) the calculation of localization functions, (vi) a MPI interface for large-scale mass table calculations.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Comparison of atomized mass and crater volume in laser ablation
The extent and dynamics of laser ablation are typically studied using crater imaging or by invoking the relationship between atomic emission and the mass removed. The former is a static view of a dynamic process and requires the accumulation of multiple shots in one location. The latter is complex and not absolute without calibration of the optical system with a standard of spectral radiance. We measure the mass of the atomized plume by laser atomic-absorption spectroscopy at 2 µs without external mass calibration; mass uncertainty in laser-ablation atomic absorption spectroscopy (LA-AAS) results from uncertainties in line area fitting, tabulated oscillator strengths, and partition functions as well as a <10% underrepresentation of the mass due to treating the plasma as a single thermodynamic equilibrium. The LA-AAS-measured mass pertains to the atoms in the probed charge states and does not include condensed or molecular species. The ablation efficiency at 300 mbar of helium varies significantly between the two focusing conditions used. A comparison of crater-derived masses and LA-AAS masses suggests that more defocused ablation may result in significant redeposition of material in the crater, distorting the conclusions from drilling studies and crater imaging. More focused ablation conditions result in crater-derived masses that exceed those measured with LA-AAS and suggest melt expulsion or phase explosion.
Merten, Jonathan [Arkansas State University, Jones↗
Cadmium, type 2 diabetes, and kidney damage in a cohort of middle-aged women
Background: It has been proposed that diabetic patients are more sensitive to the nephrotoxicity of cadmium (Cd) compared to non-diabetics, but few studies have examined this in humans, and results are inconsistent. Aim: To test the hypothesis that women with type 2 diabetes mellitus (DM) or impaired glucose tolerance (IGT) have higher risk of kidney damage from cadmium compared to women with normal glucose tolerance (NGT). Methods: All 64-year-old women in Gothenburg, Sweden, were invited to a screening examination including repeated oral glucose tolerance tests. Random samples of women with DM, IGT, and NGT were recruited for further clinical examinations. Serum creatinine was measured and used to calculate estimated glomerular filtration rate (eGFR). Albumin (Alb) and retinol-binding protein (RBP) were analyzed in a 12 h urine sample. Cadmium in blood (B-Cd) and urine (U-Cd) was determined using inductively coupled plasma mass spectrometry. Associations between markers of kidney function (eGFR, Alb, and RBP) and quartiles of B-Cd and U-Cd were evaluated in models, including also blood pressure and smoking habits. Results: The mean B-Cd (n=590) was 0.53 µg/L (median 0.34 µg/L). In multivariable models, a significant interaction was seen between high B-Cd (upper quartile, >0.56 µg/L) and DM (point estimate +0.40 mg Alb/12 h, P=0.04). In stratified analyzes, the effect of high B-Cd on Alb excretion was significant in women with DM (53% higher Alb/12 h, P=0.03), but not in women with IGT or NGT. Models with urinary albumin adjusted for creatinine showed similar results. In women with DM, the multivariable odds ratio (OR) for microalbuminuria (>15 mg/12 h) was increased in the highest quartile of B-Cd vs. B-Cd quartiles 1–3 in women with DM (OR 4.2, 95% confidence interval 1.1–12). No such effect was found in women with IGT or NGT. There were no associations between B-Cd and eGFR or excretion of RBP, and no differences between women with DM, IGT, or NGT regarding effect of B-Cd on eGFR or RBP. Conclusion: The present study provides support for the hypothesis that women with DM have higher risk of renal glomerular damage from cadmium exposure compared to women without DM. - Highlights: • Cadmium in blood, kidney function, and glucose tolerance was examined in 590 women. • Blood cadmium was associated with albumin excretion in women with type 2 diabetes. • No such associations with cadmium were found in women without diabetes. • Women with type 2 diabetes have increased sensitivity to kidney damage from cadmium.
60 APPLIED LIFE SCIENCES↗
Uncertainty quantification for nuclear density functional theory and information content of new measurements
Statistical tools of uncertainty quantification can be used to assess the information content of measured observables with respect to present-day theoretical models, to estimate model errors and thereby improve predictive capability, to extrapolate beyond the regions reached by experiment, and to provide meaningful input to applications and planned measurements. To showcase new opportunities offered by such tools, we make a rigorous analysis of theoretical statistical uncertainties in nuclear density functional theory using Bayesian inference methods. By considering the recent mass measurements from the Canadian Penning Trap at Argonne National Laboratory, we demonstrate how the Bayesian analysis and a direct least-squares optimization, combined with high-performance computing, can be used to assess the information content of the new data with respect to a model based on the Skyrme energy density functional approach. Employing the posterior probability distribution computed with a Gaussian process emulator, we apply the Bayesian framework to propagate theoretical statistical uncertainties in predictions of nuclear masses, two-neutron dripline, and fission barriers. Overall, we find that the new mass measurements do not impose a constraint that is strong enough to lead to significant changes in the model parameters. In addition, the example discussed in this study sets the stage for quantifying and maximizing the impact of new measurements with respect to current modeling and guiding future experimental efforts, thus enhancing the experiment-theory cycle in the scientific method.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Anomalous pressure dependence of thermal conductivities of large mass ratio compounds
The lattice thermal conductivities (k) of binary compound materials are examined as a function of hydrostatic pressure P using a first-principles approach. Compound materials with relatively small mass ratios, such as MgO, show an increase in k with P, consistent with measurements. Conversely, compounds with large mass ratios (e.g., BSb, BAs, BeTe, BeSe) exhibit decreasing with increasing P, a behavior that cannot be understood using simple theories of k. This anomalous P dependence of k arises from the fundamentally different nature of the intrinsic scattering processes for heat-carrying acoustic phonons in large mass ratio compounds compared to those with small mass ratios. We find this work demonstrates the power of first principles methods for thermal properties and advances the understanding of thermal transport in non-metals.
36 MATERIALS SCIENCE↗
Charge symmetry breaking effects in pion and kaon structure
Charge symmetry breaking (CSB) effects associated with the u and d quark mass difference are investigated in the quark distribution functions and spacelike electromagnetic form factors of the pion and kaon. We use a confining version of the Nambu-Jona-Lasimo model, where CSB effects at the infrared scale associated with the model are driven by the dressed u and d quark mass ratio, which because of dynamical chiral symmetry breaking is much closer to unity than the associated current quark mass ratio. The pion and kaon are given as bound states of a dressed quark and a dressed antiquark governed by the Bethe-Salpeter equation, and exhibit the properties of Goldstone bosons, with a pion mass difference given by m(Pi)+(2) - m(Pi)0(2) (m(u) - m(d))(2) as demanded by dynamical chiral symmetry breaking. We find significant CSB effects for realistic current quark mass ratios (m(u)/m(d) similar to 0.5) in the quark flavor-sector electromagnetic form factors of both the pion and kaon. For example, the difference between the u and d quark contributions to the Pi(+) electromagnetic form factors is about 8% at a momentum transfer of Q(2) = 10 GeV2, while the analogous effect for the light quark sector form factors in the K+ and K-0 is about twice as large. For the parton distribution functions we find CSB effects which are considerably smaller than those found in the electromagnetic form factors.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Improving Effective Mass Estimations in Pu-Metal Annuli
Determining the effective mass of 240 Pu in a plutonium metal item can be achieved through a number of destructive and non-destructive assay techniques. However, these techniques have one or more shortcomings. These include the need for large quantities of plutonium, long measurement time, or lack of sufficient accuracy. While efforts have been made to mitigate these issues by estimating 240 Pu quantities through neutron coincidence counting techniques, these estimates are subject to systematic bias, and their estimates are not well characterized when other factors of the annulus’ physical form and composition are accounted for. In this work, we expand upon these non-destructive assay techniques via the implementation of random forest machine learning models, which produce correction functions that augment and improve the effective mass estimates derived from classical leakage multiplication, singles, doubles, and triples multiplicity counting equations.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Hybrid Multiscale Finite Volume Method for Advection-Diffusion Equations Subject to Heterogeneous Reactive Boundary Conditions
We present a hybrid scheme for the coupling of macro and microscale continuum models for reactive contaminant transport in fractured and porous media. The transport model considered is the advection-dispersion equation, subject to linear heterogeneous reactive boundary conditions. The Multiscale Finite Volume method (MsFV) is employed to define an approximation to the microscale concentration field defined in terms of macroscopic or \emph{global} degrees of freedom, together with local interpolator and corrector functions capturing microscopic spatial variability. The macroscopic mass balance relations for the MsFV global degrees of freedom are coupled with the macroscopic model, resulting in a global problem for the simultaneous time-stepping of all macroscopic degrees of freedom throughout the domain. In order to perform the hybrid coupling, the micro and macroscale models are applied over overlapping subdomains of the simulation domain, with the overlap denoted as the handshake subdomain $\Omega^{hs}$, over which continuity of concentration and transport fluxes between models is enforced. Continuity of concentration is enforced by posing a restriction relation between models over $\Omega^{hs}$. Continuity of fluxes is enforced by prolongating the macroscopic model fluxes across the boundary of $\Omega^{hs}$ to microscopic resolution. The microscopic interpolator and corrector functions are solutions to local microscopic advection-diffusion problems decoupled from the global degrees of freedom and from each other by virtue of the MsFV decoupling ansatz. The error introduced by the decoupling ansatz is reduced iteratively by the preconditioned GMRES algorithm, with the hybrid MsFV operator serving as the preconditioner.
Barajas-Solano, David A.↗
STARlight: A Monte Carlo simulation program for ultra-peripheral collisions of relativistic ions
© 2016 Elsevier B.V. Ultra-peripheral collisions (UPCs) have been a significant source of study at RHIC and the LHC. In these collisions, the two colliding nuclei interact electromagnetically, via two-photon or photonuclear interactions, but not hadronically; they effectively miss each other. Photonuclear interactions produce vector meson states or more general photonuclear final states, while two-photon interactions can produce lepton or meson pairs, or single mesons. In these interactions, the collision geometry plays a major role. We present a program, STARlight, that calculates the cross-sections for a variety of UPC final states and also creates, via Monte Carlo simulation, events for use in determining detector efficiency. Program summary Program Title: STARlight (v2.2) Program Files doi: http://dx.doi.org/10.17632/xjpf4rxtbj.1 Licensing provisions: GNU GPLv3 Programming Language: C++ External Routines: PYTHIA 8.2 and DPMJET 3.0 are needed for some final states. Nature of problem: The cross-section for ultra-peripheral collisions is obtained by integrating the photon fluxes in transverse impact parameter space, subject to the requirement (which is also impact parameter dependent) that the colliding nuclei do not interact hadronically. The program is a two step process. First, it calculates the cross-sections for the reaction of interest, as a function of W (photon–Pomeron or two-photon center of mass energy), Y (final state rapidity) and pT (final state transverse momentum). Second, STARlight generates Monte Carlo events which can be used to determine cross-sections within specific kinematic constraints or for studies of detector efficiencies. The second step includes the decay of any unstable particles produced in the reaction, with appropriate consideration of particle spins and parity. It outputs these events in ASCII format. Solution method: The program generates a two dimensional look-up table of the production cross-section as a function of final state rapidity and mass. The dimensions of the table are selectable, allowing the user to choose the desired accuracy. For certain final states, a second two-dimensional look-up table, giving the transverse momentum distribution, as a function of rapidity, is also used. With these look-up tables, the program generates final states. Particle decays and the final angular distributions are calculated for each event. Restrictions: The program is focused on ultra-relativistic collisions at Brookhaven's RHIC (Relativistic Heavy Ion Collider) and CERN's LHC (Large Hadron Collider), with final states that are visible in a central detector. At lower energies (i.e., at the CERN SPS), caution should be exercised because STARlight does not account for the longitudinal momentum transfer to the nucleus; this is larger at low beam energies. References: http://starlight.hepforge.org and references in this article.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
EXPLORING X-RAY BINARY POPULATIONS IN COMPACT GROUP GALAXIES WITH CHANDRA
We obtain total galaxy X-ray luminosities, L{sub X}, originating from individually detected point sources in a sample of 47 galaxies in 15 compact groups of galaxies (CGs). For the great majority of our galaxies, we find that the detected point sources most likely are local to their associated galaxy, and are thus extragalactic X-ray binaries (XRBs) or nuclear active galactic nuclei (AGNs). For spiral and irregular galaxies, we find that, after accounting for AGNs and nuclear sources, most CG galaxies are either within the ±1σ scatter of the Mineo et al. L{sub X}–star formation rate (SFR) correlation or have higher L{sub X} than predicted by this correlation for their SFR. We discuss how these “excesses” may be due to low metallicities and high interaction levels. For elliptical and S0 galaxies, after accounting for AGNs and nuclear sources, most CG galaxies are consistent with the Boroson et al. L{sub X}–stellar mass correlation for low-mass XRBs, with larger scatter, likely due to residual effects such as AGN activity or hot gas. Assuming non-nuclear sources are low- or high-mass XRBs, we use appropriate XRB luminosity functions to estimate the probability that stochastic effects can lead to such extreme L{sub X} values. We find that, although stochastic effects do not in general appear to be important, for some galaxies there is a significant probability that high L{sub X} values can be observed due to strong XRB variability.
79 ASTRONOMY AND ASTROPHYSICS↗
Measurements of dielectron production in Au + Au collisions at s N N = 200 GeV from the STAR experiment
We report on measurements of dielectron (e⁺e⁻) production in Au+Au collisions at a center-of-mass energy of 200 GeV per nucleon-nucleon pair using the STAR detector at RHIC. Systematic measurements of the dielectron yield as a function of transverse momentum (p T ) and collision centrality show an enhancement compared to a cocktail simulation of hadronic sources in the low invariant-mass region (M ee < 1GeV/c 2 ). This enhancement cannot be reproduced by the ρ-meson vacuum spectral function. In minimum-bias collisions, in the invariant-mass range of 0.30 – 0.76GeV/c², integrated over the full p T acceptance, the enhancement factor is 1.76±0.06(stat.)±0.26(sys.)±0.29(cocktail). The enhancement factor exhibits weak centrality and p T dependence in STAR's accessible kinematic regions, while the excess yield in this invariant-mass region as a function of the number of participating nucleons follows a power-law shape with a power of 1.44±0.10. Models that assume an in-medium broadening of the ρ-meson spectral function consistently describe the observed excess in these measurements. In addition, we report on measurements of ω- and Φ-meson production through their e⁺e⁻ decay channel. These measurements show good agreement with Tsallis blast-wave model predictions, as well as, in the case of the Φ meson, results through its K⁺K⁻ decay channel. In the intermediate invariant-mass region (1.1 < M ee < 3GeV/c²), we investigate the spectral shapes from different collision centralities. Physics implications for possible in-medium modification of charmed hadron production and other physics sources are discussed.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Microscopic core-quasiparticle coupling model for spectroscopy of odd-mass nuclei
Predictions of the spectroscopic properties of low-lying states are critical for nuclear structure studies but are problematic for nuclei with an odd nucleon due to the interplay of the unpaired single particle with nuclear collective degrees of freedom. To predict the spectroscopic properties of odd-mass medium-heavy and heavy nuclei with a model that treats single-particle and collective degrees of freedom within the same microscopic framework. A microscopic core-quasiparticle coupling (CQC) model based on the covariant density functional theory is developed that contains the collective excitations of even-mass cores and spherical single-particle states of the odd nucleon as calculated from a quadrupole collective Hamiltonian combined with a constrained triaxial relativistic Hartree-Bogoliubov model. Additionally, predictions of the new model for excitation energies, kinematic and dynamic moments of inertia, and transition rates are shown to be in good agreement with results of low-lying spectroscopy measurements of the axially deformed odd-proton nucleus 159 Tb and the odd-neutron nucleus 157 Gd. A microscopic CQC model based on covariant density functional theory is developed for odd-mass nuclei and shown to give predictions that agree with measurements of two medium-heavy nuclei. Future studies with additional nuclei are planned.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Search for high-mass dilepton resonances using 139 fb(-1) of pp collision data collected at root s=13 TeV with the ATLAS detector
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72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗