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All sources NASA NTRS DOE OSTI

DOE OSTI2014

Ionic Asymmetry and Solvent Excluded Volume Effects on Spherical Electric Double Layers: A Density Functional Approach

In this article we present a classical density functional theory for electrical double layers of spherical macroions that extends the capabilities of conventional approaches by accounting for electrostatic ion correlations, size asymmetry and excluded volume effects. The approach is based on a recent approximation introduced by Hansen-Goos and Roth for the hard sphere excess free energy of inhomogeneous fluids (J. Chem. Phys. 124, 154506). It accounts for the proper and efficient description of the effects of ionic asymmetry and solvent excluded volume, especially at high ion concentrations and size asymmetry ratios including those observed in experimental studies. Additionally, we utilize a leading functional Taylor expansion approximation of the ion density profiles. In addition, we use the Mean Spherical Approximation for multi-component charged hard sphere fluids to account for the electrostatic ion correlation effects. These approximations are implemented in our theoretical formulation into a suitable decomposition of the excess free energy which plays a key role in capturing the complex interplay between charge correlations and excluded volume effects. We perform Monte Carlo simulations in various scenarios to validate the proposed approach, obtaining a good compromise between accuracy and computational cost. We use the proposed computational approach to study the effects of ion size, ion size asymmetry and solvent excluded volume on the ion profiles, integrated charge, mean electrostatic potential, and ionic coordination number around spherical macroions in various electrolyte mixtures. Our results show that both solvent hard sphere diameter and density play a dominant role in the distribution of ions around spherical macroions, mainly for experimental water molarity and size values where the counterion distribution is characterized by a tight binding to the macroion, similar to that predicted by the Stern model.

Medasani, Bharat↗

DOE OSTI2015

Coil–globule transition of a polymer involved in excluded-volume interactions with macromolecules

Polymers adopt extended coil and compact globule states according to the balance between entropy and interaction energies. The transition of a polymer between an extended coil state and compact globule state can be induced by changing thermodynamic force such as temperature to alter the energy/entropy balance. Previously, this transition was theoretically studied by taking into account the excluded-volume interaction between monomers of a polymer chain using the partition function. For binary mixtures of a long polymer and short polymers, the coil-globule transition can be induced by changing the concentration of the shorter polymers. Here, we investigate the transition caused by short polymers by generalizing the partition function of the long polymer to include the excluded-volume effect of short polymers. The coil-globule transition is studied as a function of the concentration of mixed polymers by systematically varying Flory’s χ-parameters. We show that the transition is caused by the interplay between the excluded-volume interaction and the dispersion state of short polymers in the solvent. We also reveal that the same results can be obtained by combining the mixing entropy and elastic energy if the volume of a long polymer is properly defined.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Shear-induced lift force on spheres in a viscous linear shear flow at finite volume fractions

Several studies have shown a significant increase in drag on a distribution of solid spherical particles within a fluid with increasing particle volume fraction. As a result, many empirical drag laws accounting for the dependence on the Reynolds number and volume fraction can be found in the literature. This study investigates the possibility of a similar effect of the particle volume fraction on the mean hydrodynamic lift force on randomly distributed spherical particles in a linear shear flow. Particle-resolved direct numerical simulations are performed to evaluate the mean lift force, and the results are compared with the case of an isolated particle in a linear shear flow for the same Reynolds number and shear rate. The mean lift force acting on the particles appears to remain nearly the same as that on an isolated particle. However, due to the influence of neighboring particles, there is a substantial force variation in transverse directions on each individual particle, whose magnitude is comparable to the mean drag force. The distribution of drag force in a linear shear flow is shown to be nearly the same as in a uniform flow at the same volume fraction and Reynolds number. A simple stochastic model based on a Gaussian distribution is presented for the lift force variation, and its performance is compared to the prediction of the deterministic pairwise interaction extended point-particle model.

42 ENGINEERING↗

DOE OSTI2013

Cosmological moduli problem in large volume scenario and thermal inflation

We show that in a large volume scenario of type IIB string or F-theory compactifications, single thermal inflation provides only a partial solution to the cosmological problem of the light volume modulus. We then clarify the conditions for double thermal inflation, being a simple extension of the usual single thermal inflation scenario, to solve the cosmological moduli problem in the case of relatively light moduli masses. Using a specific example, we demonstrate that double thermal inflation can be realized in large volume scenario in a natural manner, and the problem of the light volume modulus can be solved for the whole relevant mass range. We also find that right amount of baryon asymmetry and dark matter can be obtained via a late-time Affleck-Dine mechanism and the decays of the visible sector NLSP to flatino LSP.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Large-volume centimeter-wave cavities for axion searches

The scan rate of an axion haloscope is proportional to the square of the cavity volume. In this paper, a new class of thin-shell cavities are proposed to search for axionic dark matter. These cavities feature active volume much larger (>20×) than that of a conventional cylindrical haloscope, comparable quality factor Q, and a similar frequency tuning range. Furthermore, full 3D numerical finite-element analyses have been used to show that the TM 010 eigenmodes are singly polarized throughout the volume of the cavity and can facilitate axion-photon conversion in uniform magnetic field produced by a superconducting solenoid. To mitigate spurious mode crowding and volume losses due to localization, a pre-amplification binary summing network will be used for coupling. Because of the favorable frequency-scaling, the new cavities are most suitable for centimeter-wavelength (~ 10–100 GHz), corresponding to the promising post-inflation axion production window. In this frequency range, the tight machining tolerances required for high-Q thin-shell cavities are achievable with standard machining techniques for near-infrared mirrors.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Nuclear envelope expansion in budding yeast is independent of cell growth and does not determine nuclear volume

Most cells exhibit a constant ratio between nuclear and cell volume. The mechanism dictating this constant ratio and the nuclear component(s) that scale with cell size are not known. To address this, we examined the consequences to the size and shape of the budding yeast nucleus when cell expansion is inhibited by down-regulating components of the secretory pathway. We find that under conditions where cell size increase is restrained, the nucleus becomes bilobed, with the bulk of the DNA in one lobe and the nucleolus in the other. The formation of bilobed nuclei is dependent on fatty acid and phospholipid synthesis, suggesting that it is associated with nuclear membrane expansion. Bilobed nuclei appeared predominantly after spindle pole body separation, suggesting that nuclear envelope expansion follows cell-cycle cues rather than cell size. Importantly, cells with bilobed nuclei had the same nuclear:cell volume ratio as cells with round nuclei. Therefore, the bilobed nucleus could be a consequence of continued NE expansion as cells traverse the cell cycle without an accompanying increase in nuclear volume due to the inhibition of cell growth. Finally, our data suggest that nuclear volume is not determined by nuclear envelope availability but by one or more nucleoplasmic factors.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Interrelationship between sex, age, blood volume and VO 2 max

Background Circulating blood volume (BV) and maximal oxygen uptake (VO 2 max) are physiological characteristics important for optimal human performance in aerospace and military operational environments. Addressing the interrelationships between BV, VO 2 max, sex, and age together is relevant to identifying those individuals with greatest risk of poor outcomes from hemorrhage, as well as assessing the levels of performance competence of individuals deployed in operational environments. In the present investigation, we report and compare for the first time BV and VO 2 max in a cohort of males and females together to test the hypothesis that BV and VO 2 max is lower in older people independent of sex. Methods To accomplish this, a ‘data mining’ effort of an historic database generated from NASA and U.S. Air Force experiments was conducted. BV, red cell volume, plasma volume, hematocrit, and VO 2 max were measured in 94 healthy individuals (28 females, 66 males) across an age range of 23 to 65 years to assess the interrelationship between sex, age, BV, and VO 2 max. Subjects were classified in age groups by < 40 years and ≥ 40 years; these groups identified females as pre‐ vs. post‐menopausal. Results Consistent with our hypothesis, comparisons revealed that males had higher (p < 0.01) BV, red cell volume, hematocrit, and VO 2 max than females when standardized for body size. Against expectations, BV was not different in older compared with younger males and females. VO 2 max was not different in older compared with younger females, while VO 2 max was lower in older males (p < 0.01). Conclusion We conclude that physiological mechanisms other than BV associated with aging appear to be responsible for a decline in VO 2 max of our older male subjects. Furthermore, factors other than menopause may also influence the control of BV in the female population. Our results provide evidence that aging may not compromise males or females in scenarios where BV can affect performance in aerospace and military environments. Support or Funding Information This research was supported in part by appointment of Ms. Koons to the Postgraduate Research Fellowship Program at the US Army Institute of Surgical Research administered by the Oak Ridge Institute for Science and Education through an interagency agreement between the US Department of Energy and USAMRMC. Study funding was provided by a grant from the US Army Combat Casualty Care Research Program (D‐009‐2014‐USAISR). This abstract is from the Experimental Biology 2019 Meeting. There is no full text article associated with this abstract published in The FASEB Journal .

Convertino, Victor↗

DOE OSTI2020

Design and Characterization of an Extremely-Sensitive, Large-Volume Gamma-Ray Spectrometer for Environmental Samples

A large volume gamma spectrometer was designed and constructed to analyze foodstuffs and environmental samples having low radionuclide concentrations. This system uses eight 11-cm × 42.5-cm × 5.5-cm NaI(Tl) detectors, chosen due to their relatively high sensitivity and availability and arranged in an octagonal configuration. The sensitive volume of the system is ~28 cm in diameter and ~42 cm deep. Shielding consists of an 86-cm × 86-cm square, 64-cm-tall lead brick enclosure with 18-cm-thick lead walls lined by 0.3-cm-thick copper plates. An aluminum top was machined to suspend the detectors within this shield. The shielding reduces background counts by 72% at 100 keV and 42% at 1,000 keV. The positional variability in sensitivity of the well was determined by both simulation and experiment. A 2.1-L volume of nearly uniform sensitivity, varying less than 10%, exists in the well's center. Energy resolutions of 14.6% and 7.8% were measured for 241 Am and 137 Cs, respectively. Energy resolution shows a 0.2% variation for both 241 Am and 137 Cs as a function of position within all regions of the well’s central sensitive volume. Dead time was also determined to be less than 35% for all sources measured in the system, the largest of which had an activity of 1,760 kBq. Simulated results for various source geometries show higher counts for smaller samples, especially at lower energies due to less attenuation of low energy photons. In conclusion, minimum detectable activities were determined for all source energies used, less than 5.1 Bq kg -1 for reasonable background and sample counting times.

47 OTHER INSTRUMENTATION↗

DOE OSTI2011

Double-pass quantum volume hologram

We propose a scheme for parallel, spatially multimode quantum memory for light. The scheme is based on the propagation in different directions of a quantum signal wave and strong classical reference wave, like in a classical volume hologram and the previously proposed quantum volume hologram [D. V. Vasilyev et al., Phys. Rev. A 81, 020302(R) (2010)]. The medium for the hologram consists of a spatially extended ensemble of cold spin-polarized atoms. In the absence of the collective spin rotation during the interaction, two passes of light for both storage and retrieval are required, and therefore the present scheme can be called a double-pass quantum volume hologram. The scheme is less sensitive to diffraction and therefore is capable of achieving a higher density of storage of spatial modes as compared to the previously proposed thin quantum hologram [D. V. Vasilyev et al., Phys. Rev. A 77, 020302(R) (2008)], which also requires two passes of light for both storage and retrieval. However, the present scheme allows one to achieve a good memory performance with a lower optical depth of the atomic sample as compared to the quantum volume hologram. A quantum hologram capable of storing entangled images can become an important ingredient in quantum information processing and quantum imaging.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Lattice finite-volume dependence of the nucleon parton distributions

There have been rapid developments in the direct calculation of the Bjorken-x dependence of parton distribution functions (PDFs) using lattice QCD, and the technique shows promising results. Among various new methods, large-momentum effective theory (LaMET), which calculates boosted hadron matrix elements of multiple spatial displacements on the lattice, shows promising PDFs at physical pion mass by both LP 3 and ETMC Collaborations. However, the finite-volume systematics have not yet been studied, and it has been suggested that such systematics can be more significant for LaMET-type operators than the traditional bilinear quark operators in charges and form factors. In this work, we present the first study of the finite-volume systematic for both isovector nucleon unpolarized and helicity matrix elements on three lattice volumes (2.88, 3.84, 4.8 fm) with lattice spacing 0.12 fm and 220-MeV pion mass. We perform two-state simultaneous fits using multiple source-sink separations to remove excited-state contamination and obtain reliable ground-state matrix elements. We then implement nonperturbative renormalization and Fourier transform the matrix elements to momentum-space quasi-PDFs. Overall, we do not see significant finite-volume systematics at the studied boost momenta of P z = 1.3 and 2.6 GeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2013

Two-nucleon systems in a finite volume. II. S 1 3 - D 1 3 coupled channels and the deuteron

The energy spectra of two nucleons in a cubic volume provide access to the two phase shifts and one mixing angle that define the S matrix in the S13-D13 coupled channels containing the deuteron. With the aid of recently derived energy quantization conditions for such systems, and the known scattering parameters, these spectra are predicted for a range of volumes. It is found that extractions of the infinite-volume deuteron binding energy and leading scattering parameters, including the S-D mixing angle at the deuteron pole, are possible from lattice QCD calculations of two-nucleon systems with boosts of |P|≤2π/L{radical}3 in volumes with 10fm≲L≲14fm. The viability of extracting the asymptotic D/S ratio of the deuteron wave function from lattice QCD calculations is discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2014

Two-particle multichannel systems in a finite volume with arbitrary spin

The quantization condition for two-particle systems with arbitrary number of two-body open coupled channels, spin and masses in a finite cubic volume with either periodic or twisted boundary conditions is presented. The condition presented is in agreement with all previous studies of two-body systems in a finite volume. The result is relativistic, holds for all momenta below the three- and four-particle thresholds, and is exact up to exponential volume corrections that are governed by L/r, where L is the spatial extent of the volume and r is the range of the interactions between the particles. With hadronic systems the range of the interaction is set by the inverse of the pion mass, m π , and as a result the formalism presented is suitable for m π L>>1. Implications of the formalism for the studies of multichannel baryon-baryon systems are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Nucleon resonance structure in the finite volume of lattice QCD

An approach for relating the nucleon resonances extracted from πN reaction data to lattice QCD calculations has been developed by using the finite-volume Hamiltonian method. Within models of πN reactions, bare states are introduced to parametrize the intrinsic excitations of the nucleon. We show that the resonance can be related to the probability P N* (E) of finding the bare state, N*, in the πN scattering states in infinite volume. We further demonstrate that the probability P V N* (E) of finding the same bare states in the eigenfunctions of the underlying Hamiltonian in finite volume approaches P N* (E) as the volume increases. Our findings suggest that the comparison of P N* (E) and P V N* (E) can be used to examine whether the nucleon resonances extracted from the πN reaction data within the dynamical models are consistent with lattice QCD calculation. We also discuss the measurement of P V N* (E) directly from lattice QCD. Furthermore, the practical differences between our approach and the approach using the Lüscher formalism to relate LQCD calculations to the nucleon resonance poles embedded in the data are also discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Using infinite-volume, continuum QED and lattice QCD for the hadronic light-by-light contribution to the muon anomalous magnetic moment

In our previous work, the connected and leading disconnected hadronic light-by-light contributions to the muon anomalous magnetic moment (g — 2) have been computed using lattice QCD ensembles corresponding to physical pion mass generated by the RBC/UKQCD Collaboration. However, the calculation is expected to suffer from a significant finite-volume error that scales like 1/L 2 where L is the spatial size of the lattice. In this paper, we demonstrate that this problem is cured by treating the muon and photons in infinite-volume, continuum QED, resulting in a weighting function that is precomputed and saved with affordable cost and sufficient accuracy. We present numerical results for the case when the quark loop is replaced by a muon loop, finding the expected exponential approach to the infinite volume limit and consistency with the known analytic result. Here, we have implemented an improved weighting function which reduces both discretization and finite-volume effects arising from the hadronic part of the amplitude.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Temperature dependence of vacancy/self-interstitial recombination volumes in copper

We use molecular dynamics to calculate rate coefficients for recombination of vacancies with self-interstitial atoms (SIAs) in Cu at temperatures from 300 to 700 K. From these results, we calculate vacancy/SIA recombination volumes and find that they decrease from around 290 (where is one atomic volume) at 300 K to 160 at 500 K and above. By counting the number of distinct pathways by which a stable SIA may migrate to a site of spontaneous recombination with a nearby vacancy, we find a lower bound estimate of 168 for the recombination volume. We furthermore rationalize its temperature dependence based on differences between the activation energies for recombination and SIA migration. Furthermore, our work sheds light on the fundamental nature of the recombination volume and provides information that may be incorporated into multiscale models of radiation response in solids.

36 MATERIALS SCIENCE↗

DOE OSTI2026

REV-INR: Regularized Evidential Implicit Neural Representation for Uncertainty-Aware Volume Visualization

Applications of Implicit Neural Representations (INRs) have emerged as a promising deep learning approach for compactly representing large volumetric datasets. These models can act as surrogates for volume data, enabling efficient storage and on-demand reconstruction via model predictions. However, conventional deterministic INRs only provide value predictions without insights into the model’s prediction uncertainty or the impact of inherent noisiness in the data. This limitation can lead to unreliable data interpretation and visualization due to prediction inaccuracies in the reconstructed volume. Identifying erroneous results extracted from model-predicted data may be infeasible, as raw data may be unavailable due to its large size. To address this challenge, we introduce REV-INR, Regularized Evidential Implicit Neural Representation, which learns to predict data values accurately along with the associated coordinate-level data uncertainty and model uncertainty using only a single forward pass of the trained REV-INR during inference. By comprehensively comparing and contrasting REV-INR with existing well-established deep uncertainty estimation methods, we show that REV-INR achieves the best volume reconstruction quality with robust data (aleatoric) and model (epistemic) uncertainty estimates using the fastest inference time. Consequently, we demonstrate that REV-INR facilitates assessment of the reliability and trustworthiness of the extracted isosurfaces and volume visualization results, enabling analyses to be solely driven by model-predicted data.

Saklani, Shanu [Indian Institute of Technology, Ka↗

DOE OSTI2023

Quasiparticle Generation-Recombination Noise in the Limit of Low Detector Volume

We have measured the quasiparticle generation-recombination (GR) noise in aluminium lumped element kinetic inductors with a wide range of detector volumes at various temperatures. The basic detector consists of meandering inductor and interdigitated capacitor fingers. The inductor volume is varied from 2 to 153 mu m(3) by changing the inductor width and length to maintain a constant inductance. We started with measuring the power spectrum density (PSD) of the detectors frequency noise which is a function of GR noise and we clearly observed the spectrum roll off at 10 kHz which corresponds to the quasiparticle lifetime. Using data from a temperature sweep of the resonator frequency we convert the frequency fluctuation to quasiparticle fluctuation and observe its strong dependence on detector volume: detectors with smaller volume display less quasiparticle noise amplitude. Meanwhile we observe a saturated quasiparticle density at low temperature from all detectors as the quasiparticle life time tqp approaches a constant value at low temperature.

Li, Juliang↗

DOE OSTI2012

Dynamic volume vs respiratory correlated 4DCT for motion assessment in radiation therapy simulation

Purpose: Conventional (i.e., respiratory-correlated) 4DCT exploits the repetitive nature of breathing to provide an estimate of motion; however, it has limitations due to binning artifacts and irregular breathing in actual patient breathing patterns. The aim of this work was to evaluate the accuracy and image quality of a dynamic volume, CT approach (4D{sub vol}) using a 320-slice CT scanner to minimize these limitations, wherein entire image volumes are acquired dynamically without couch movement. This will be compared to the conventional respiratory-correlated 4DCT approach (RCCT). Methods: 4D{sub vol} CT was performed and characterized on an in-house, programmable respiratory motion phantom containing multiple geometric and morphological ''tumor'' objects over a range of regular and irregular patient breathing traces obtained from 3D fluoroscopy and compared to RCCT. The accuracy of volumetric capture and breathing displacement were evaluated and compared with the ground truth values and with the results reported using RCCT. A motion model was investigated to validate the number of motion samples needed to obtain accurate motion probability density functions (PDF). The impact of 4D image quality on this accuracy was then investigated. Dose measurements using volumetric and conventional scan techniques were also performed and compared. Results: Both conventional and dynamic volume 4DCT methods were capable of estimating the programmed displacement of sinusoidal motion, but patient breathing is known to not be regular, and obvious differences were seen for realistic, irregular motion. The mean RCCT amplitude error averaged at 4 mm (max. 7.8 mm) whereas the 4D{sub vol} CT error stayed below 0.5 mm. Similarly, the average absolute volume error was lower with 4D{sub vol} CT. Under irregular breathing, the 4D{sub vol} CT method provides a close description of the motion PDF (cross-correlation 0.99) and is able to track each object, whereas the RCCT method results in a significantly different PDF from the ground truth, especially for smaller tumors (cross-correlation ranging between 0.04 and 0.69). For the protocols studied, the dose measurements were higher in the 4D{sub vol} CT method (40%), but it was shown that significant mAs reductions can be achieved by a factor of 4-5 while maintaining image quality and accuracy. Conclusions: 4D{sub vol} CT using a scanner with a large cone-angle is a promising alternative for improving the accuracy with which respiration-induced motion can be characterized, particularly for patients with irregular breathing motion. This approach also generates 4DCT image data with a reduced total scan time compared to a RCCT scan, without the need for image binning or external respiration signals within the 16 cm scan length. Scan dose can be made comparable to RCCT by optimization of the scan parameters. In addition, it provides the possibility of measuring breathing motion for more than one breathing cycle to assess stability and obtain a more accurate motion PDF, which is currently not feasible with the conventional RCCT approach.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗