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DOE OSTI2021

Equation-of-Motion Coupled-Cluster Cumulant Green’s Function for Excited States and X-ray Spectra

Green’s function methods within many-body perturbation theory provide a general framework for treating electronic correlations in excited states and spectra. Conventional methods using the Dyson equation or the cumulant expansion are typically based on the GW self-energy approximation. In order to extend this approximation in molecular systems, a non-perturbative real-time coupled-cluster cumulant Green’s function approach has been introduced, where the cumulant is obtained as the solution to a set of coupled first order, non-linear differential equations. This approach naturally includes non-linear corrections to conventional cumulant Green’s function techniques where the cumulant is linear in the GW self-energy. The method yields the spectral function associated with the core Green’s function, which is directly related to the x-ray photoemission spectra (XPS) of molecular systems. The approach also yields very good results for binding energies and satellite excitations. The x-ray absorption spectrum (XAS) is then obtained as a convolution of the core spectral function and an effective one-body absorption spectrum. Here this approach is extended to include the full coupled-cluster-singles (CCS) core Green’s function by including the complete form of the non-linear contributions to the cumulant as well as all single, double, and triple cluster excitations in the CC amplitude equations. This approach naturally builds in orthogonality and shake-up effects analogous to those in the Mahan-Noizeres-de Dominicis edge singularity corrections that enhance the XAS near the edge. Themethod is illustrated for the XPS and XAS of NH 3 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Performance of three delignifying pretreatments on hardwoods: hydrolysis yields, comprehensive mass balances, and lignin properties

Abstract Background In this work, three pretreatments under investigation at the DOE Bioenergy Research Centers (BRCs) were subjected to a side-by-side comparison to assess their performance on model bioenergy hardwoods (a eucalyptus and a hybrid poplar). These include co-solvent-enhanced lignocellulosic fractionation (CELF), pretreatment with an ionic liquid using potentially biomass-derived components (cholinium lysinate or [Ch][Lys]), and two-stage Cu-catalyzed alkaline hydrogen peroxide pretreatment (Cu-AHP). For each of the feedstocks, the pretreatments were assessed for their impact on lignin and xylan solubilization and enzymatic hydrolysis yields as a function of enzyme loading. Lignins recovered from the pretreatments were characterized for polysaccharide content, molar mass distributions, β-aryl ether content, and response to depolymerization by thioacidolysis. Results All three pretreatments resulted in significant solubilization of lignin and xylan, with the CELF pretreatment solubilizing the majority of both biopolymer categories. Enzymatic hydrolysis yields were shown to exhibit a strong, positive correlation with the lignin solubilized for the low enzyme loadings. The pretreatment-derived solubles in the [Ch][Lys]-pretreated biomass were presumed to contribute to inhibition of enzymatic hydrolysis in the eucalyptus as a substantial fraction of the pretreatment liquor was carried forward into hydrolysis for this pretreatment. The pretreatment-solubilized lignins exhibited significant differences in polysaccharide content, molar mass distributions, aromatic monomer yield by thioacidolysis, and β-aryl ether content. Key trends include a substantially higher polysaccharide content in the lignins recovered from the [Ch][Lys] pretreatment and high β-aryl ether contents and aromatic monomer yields from the Cu-AHP pretreatment. For all lignins, the 13 C NMR-determined β-aryl ether content was shown to be correlated with the monomer yield with a second-order functionality. Conclusions Overall, it was demonstrated that the three pretreatments highlighted in this study demonstrated uniquely different functionalities in reducing biomass recalcitrance and achieving higher enzymatic hydrolysis yields for the hybrid poplar while yielding a lignin-rich stream that may be suitable for valorization. Furthermore, modification of lignin during pretreatment, particularly cleavage of β-aryl ether bonds, is shown to be detrimental to subsequent depolymerization.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Yield and Emplacement Depth Effects on Acoustic Signals from Buried Explosions in Hard Rock

Subterranean energy releases such as explosions and earthquakes may disturb the Earth-atmosphere interface, creating acoustic waves that can travel great distances. These waves provide a record of the ground motion directly above the event. The information they encode may provide critical insight into the depth and size of underground explosions, the sequence of events immediately before volcanic eruptions, and the magnitude of strong motion resulting from earthquakes. However, the effect of event size and burial depth on the resulting acoustic wave has not been explored in detail. The relationship between acoustic amplitude, frequency, and energy is investigated for a series of well-characterized underground chemical explosions in granite. Acoustic amplitude was found to vary linearly with explosive yield divided by emplacement depth. Peak acoustic frequency appears to be a function of explosive yield alone. The ratio of radiated acoustic energy to source energy had a relatively poor fit to yield, depth, and combinations thereof. These relationships suggest that acoustic analysis can be used to determine the size and depth of a buried explosion. The results presented here have particular relevance to the nuclear monitoring community, because depth is difficult to determine with seismic methods.

58 GEOSCIENCES↗

DOE OSTI2022

Cross sections and calculated yields of some radionuclides of yttrium, strontium and rubidium formed in proton-induced reactions on enriched strontium-86: possibility of production of 85g Sr, 83 Rb and 82m Rb in no-carrier-added form

Here, cross sections of the 86 Sr(p,3n) 84m Y, 86 Sr(p,αn) 82m Rb, and 86 Sr(p,x) 85g Sr reactions were measured from their respective thresholds up to 16.2 MeV and from 23.0 to 44.1 MeV at FZJ, and from 14.3 to 24.5 MeV at LBNL, using 96.4% enriched 86 SrCO 3 as target material. Thin targets prepared by sedimentation were irradiated with protons in a stacked-form, and the induced radioactivity was measured by high-resolution γ-ray spectrometry. Nuclear model calculations based on the code TALYS reproduced our experimental cross section data well. From the excitation functions, the integral yields of the above three radionuclides were calculated. The yield of 85g Sr via the natSr(n,γ) process was also measured using the TRIGA Mark-II reactor at AERE, Savar. A comparison of the reactor and cyclotron production of carrier-added 85g Sr is given. The production possibilities of the three investigated radionuclides in no-carrier-added forms at a 30 MeV cyclotron via new routes are discussed.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

NASA NTRS2017

The Uncertainty of Crop Yield Projections Is Reduced by Improved Temperature Response Functions

Increasing the accuracy of crop productivity estimates is a key element in planning adaptation strategies to ensure global food security under climate change. Process-based crop models are effective means to project climate impact on crop yield, but have large uncertainty in yield simulations. Here, we show that variations in the mathematical functions currently used to simulate temperature responses of physiological processes in 29 wheat models account for is greater than 50% of uncertainty in simulated grain yields for mean growing season temperatures from 14 C to 33 C. We derived a set of new temperature response functions that when substituted in four wheat models reduced the error in grain yield simulations across seven global sites with different temperature regimes by 19% to 50% (42% average). We anticipate the improved temperature responses to be a key step to improve modelling of crops under rising temperature and climate change, leading to higher skill of crop yield projections.

Wang, Enli↗

NASA NTRS1973

Loudness function derives from data on electrical discharge rates in auditory nerve fibers

Judgements of the loudness of pure-tone sound stimuli yield a loudness function which relates perceived loudness to stimulus amplitude. A loudness function is derived from physical evidence alone without regard to human judgments. The resultant loudness function is L=K(q-q0), where L is loudness, q is effective sound pressure (specifically q0 at the loudness threshold), and K is generally a weak function of the number of stimulated auditory nerve fibers. The predicted function is in agreement with loudness judgment data reported by Warren, which imply that, in the suprathreshold loudness regime, decreasing the sound-pressure level by 6 db results in halving the loudness.

Howes, W. L.↗

DOE OSTI2018

Direct Aryloxylation/Alkyloxylation of Dialkyl Phosphonates for the Synthesis of Mixed Phosphonates

A strategy for the direct functionalization strategy of inertial dialkyl phosphonates with hydroxy compounds to afford diverse mixed phosphonates with good yields and functional-group tolerance has been developed. Additionally, mechanistic investigations involving both NMR studies and DFT studies suggest that an unprecedented highly reactive P V species (phosphoryl pyridin-1-ium salt), a key intermediate for this new synthetic transformation, is generated in situ from dialkyl phosphonate in the presence of Tf 2 O/pyridine.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Boundary conditions and Berry phase in magnetic nanostructures

The effect of micromagnetic boundary conditions on the Berry curvature and topological Hall effect in granular nanostructures is investigated by model calculations. Both free surfaces and grain boundaries between interacting particles or grains affect the spin structure. The Dzyaloshinskii-Moriya interactions yield corrections to the Erdmann-Weierstrass boundary conditions, but the Berry curvature remains an exclusive functional of the local spin structure, which greatly simplifies the treatment of nanostructures. An explicit example is a model nanostructure with cylindrical symmetry whose spin structure is described by Bessel function and which yields a mean-field-type Hall-effect contribution that can be related to magnetic-force-microscopy images.

36 MATERIALS SCIENCE↗

NASA NTRS1983

Sputtering of SO2 by high energy ions

Sputtering yields of solid SO2 by high energy ions were measured in order to study the mechanism for sputtering dielectrics with ions in the electronic stopping power region. The incident ions were helium and fluorine with energies ranging from 1.5 MeV to 25 MeV. Yields as high as 7000 SO2 molecules/incident F ion were measured; the 1.5 MeV He-4 beam had a sputtering yield of 50. The data are compared to yield measurements made on UF4 and H2O targets. There is a striking similarity in the yield as a function of the incident F energy for all three targets. The data compare favorably with theoretical yield curves based on a new model for the sputtering which considers the electronic excitations induced in the target by the incident beam. Measurements and calculations of this sort are also useful in understanding processes which occur on the surface of Jupiter's satellite Io, which is covered with SO2 frost and bombarded by energetic ions trapped in the Jovian magnetosphere.

Lepoire, D. J.↗

NASA NTRS1994

The whistler heat flux instability: Threshold conditions in the solar wind

Solar wind electrons are observed often to consist of two components: a core and a halo. The anisotropics and relative average speeds of these components correspond to a heat flux that has the potential to excite several different electromagetic instabilities; wave-particle scattering by the resulting enhanced fluctuations can limit this heat flux. This manuscript describes theoretical studies using the linear Vlasco dispersion equation for drifting bi-Maxwellian component distributions in a homogeneous plasma to examine the threshold of the whistler heat flux instability. Expressions for this threshold are obtained from two different parametric baselines: a local model that yields scalings as functions of local dimensionless plasma paramaters, and a global model based on average electron properties observed during the in-eliptic phase of the Ulysses mission. The latter model yields an expression for the heat flux at threshold of the whistler instability as a function of helisopheric radius that scales in the same way as the average heat flux observed form Ulysses and that provides an approximate upper bound for that same quantity. This theoretical scaling is combined with the observational results to yield a semi-empirical closure relation for the average electron heat flux in the solar wind between 1 and 5 AU.

Gary, S. Peter↗

DOE OSTI2020

The Effects of Atmospheric Models on the Estimation of Infrasonic Source Functions at the Source Physics Experiment

We invert infrasound signals for an equivalent seismoacoustic source function using different atmospheric models to produce the necessary Green’s functions. The infrasound signals were produced by a series of underground chemical explosions as part of the Source Physics Experiment (SPE). In a previous study, we inverted the infrasound data using so-called predictive atmospheric models, which were based on historic, regional-scaled, publicly available weather observations interpolated onto a 3D grid. For the work presented here, we invert the same infrasound data, but using atmospheric models based on weather data collected in a time window that includes the approximate time of the explosion experiments, which we term postdictive models. We build two versions of the postdictive models for each SPE event: one that is based solely on the regional scaled observations, and one that is based on both regional scaled observations combined with on-site observations obtained by a weather sonde released at the time of the SPE. We then invert the observed data set three times, once for each atmospheric model type. We find that the estimated seismoacoustic source functions are relatively similar in waveform shape regardless of which atmospheric model that we used to construct the Green’s functions. However, we find that the amplitude of the estimated source functions is systematically dependent on the atmospheric model type: using the predictive atmospheric models to invert the data generally yields estimated source functions that are larger in amplitude than those estimated using the postdictive models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Dark Energy Survey Year 1 Results: Joint Analysis of Galaxy Clustering, Galaxy Lensing, and CMB Lensing Two-point Functions

We perform a joint analysis of the auto and cross-correlations between three cosmic fields: the galaxy density field, the galaxy weak lensing shear field, and the cosmic microwave background (CMB) weak lensing convergence field. These three fields are measured using roughly 1300 sq. deg. of overlapping optical imaging data from first year observations of the Dark Energy Survey and millimeter-wave observations of the CMB from both the South Pole Telescope Sunyaev-Zel'dovich survey and Planck. We present cosmological constraints from the joint analysis of the two-point correlation functions between galaxy density and galaxy shear with CMB lensing. We test for consistency between these measurements and the DES-only two-point function measurements, finding no evidence for inconsistency in the context of flat $\Lambda$CDM cosmological models. Performing a joint analysis of five of the possible correlation functions between these fields (excluding only the CMB lensing autospectrum) yields $S_{8}\equiv \sigma_8\sqrt{\Omega_{\rm m}/0.3} = 0.782^{+0.019}_{-0.025}$ and $\Omega_{\rm m}=0.260^{+0.029}_{-0.019}$. We test for consistency between these five correlation function measurements and the Planck-only measurement of the CMB lensing autospectrum, again finding no evidence for inconsistency in the context of flat $\Lambda$CDM models. Combining constraints from all six two-point functions yields $S_{8}=0.776^{+0.014}_{-0.021}$ and $\Omega_{\rm m}= 0.271^{+0.022}_{-0.016}$. These results provide a powerful test and confirmation of the results from the first year DES joint-probes analysis.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2003

Meshless Local Petrov-Galerkin Euler-Bernoulli Beam Problems: A Radial Basis Function Approach

A radial basis function implementation of the meshless local Petrov-Galerkin (MLPG) method is presented to study Euler-Bernoulli beam problems. Radial basis functions, rather than generalized moving least squares (GMLS) interpolations, are used to develop the trial functions. This choice yields a computationally simpler method as fewer matrix inversions and multiplications are required than when GMLS interpolations are used. Test functions are chosen as simple weight functions as in the conventional MLPG method. Compactly and noncompactly supported radial basis functions are considered. The non-compactly supported cubic radial basis function is found to perform very well. Results obtained from the radial basis MLPG method are comparable to those obtained using the conventional MLPG method for mixed boundary value problems and problems with discontinuous loading conditions.

Raju, I. S.↗

NASA NTRS2004

A Meshless Method Using Radial Basis Functions for Beam Bending Problems

A meshless local Petrov-Galerkin (MLPG) method that uses radial basis functions (RBFs) as trial functions in the study of Euler-Bernoulli beam problems is presented. RBFs, rather than generalized moving least squares (GMLS) interpolations, are used to develop the trial functions. This choice yields a computationally simpler method as fewer matrix inversions and multiplications are required than when GMLS interpolations are used. Test functions are chosen as simple weight functions as they are in the conventional MLPG method. Compactly and noncompactly supported RBFs are considered. Noncompactly supported cubic RBFs are found to be preferable. Patch tests, mixed boundary value problems, and problems with complex loading conditions are considered. Results obtained from the radial basis MLPG method are either of comparable or better accuracy than those obtained when using the conventional MLPG method.

Raju, I. S.↗

DOE OSTI2024

Integration of plant and microbial oil processing at oilcane biorefineries for more sustainable biofuel production

Oilcane—an oil-accumulating crop engineered from sugarcane—and microbial oil have the potential to improve renewable oil production and help meet the expected demand for bioderived oleochemicals and fuels. To assess the potential synergies of processing both plant and microbial oils, the economic and environmental implications of integrating microbial oil production at oilcane and sugarcane biorefineries were characterized. Due to decreased crop yields that lead to higher simulated feedstock prices and lower biorefinery capacities, current oilcane prototypes result in higher costs and carbon intensities than microbial oil from sugarcane. To inform oilcane feedstock development, we calculated the required biomass yields (as a function of oil content) for oilcane to achieve financial parity with sugarcane. At 10 dw% oil, oilcane can sustain up to 30% less yield than sugarcane and still be more profitable in all simulated scenarios. Assuming continued improvements in microbial oil production from cane juice, achieving this target results in a minimum biodiesel selling price of 1.34 [0.90, 1.85] USD∙L –1 (presented as median [5th, 95th] percentiles), a carbon intensity of 0.51 [0.47, 0.55] kg CO 2 e L –1 , and a total biodiesel yield of 2140 [1870, 2410] L ha –1 year –1 . Compared to biofuel production from soybean, this outcome is equivalent to 3.0–3.9 as much biofuel per hectare of land and a 57%–63% reduction in carbon intensity. While only 20% of simulated scenarios fell within the market price range of biodiesel (0.45–1.11 USD∙L –1 ), if the oilcane biomass yield would improve to 25.6 DMT∙ha –1 ∙y –1 (an equivalent yield to sugarcane) 87% of evaluated scenarios would have a minimum biodiesel selling price within or below the market price range.

09 BIOMASS FUELS↗

DOE OSTI2017

Can Kohn–Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?

Dipole moments are the first moment of electron density and are fundamental quantities that are often available from experiments. An exchange–correlation functional that leads to an accurate representation of the charge distribution of a molecule should accurately predict the dipole moments of the molecule. It is well known that Kohn–Sham density functional theory (DFT) is more accurate for the energetics of single-reference systems than for the energetics of multi-reference ones, but there has been less study of charge distributions. Here, in this work, we benchmark 48 density functionals chosen with various combinations of ingredients, against accurate experimental data for dipole moments of 78 molecules, in particular 55 single-reference molecules and 23 multi-reference ones. We chose both organic and inorganic molecules, and within the category of inorganic molecules there are both main-group and transition-metal-containing molecules, with some of them being multi-reference. As one would expect, the multi-reference molecules are not as well described by single-reference DFT, and the functionals tested in this work do show larger mean unsigned errors (MUEs) for the 23 multi-reference molecules than the single-reference ones. Five of the 78 molecules have relatively large experimental error bars and were therefore not included in calculating the overall MUEs. For the 73 molecules not excluded, we find that three of the hybrid functionals, B97-1, PBE0, and TPSSh (each with less than or equal to 25% Hartree–Fock (HF) exchange), the range-separated hybrid functional, HSE06 (with HF exchange decreasing from 25% to 0 as interelectronic distance increases), and the hybrid functional, PW6B95 (with 28% HF exchange) are the best performing functionals with each yielding an MUE of 0.18 D. Perhaps the most significant finding of this study is that there exists great similarity among the success rate of various functionals in predicting dipole moments. In particular, of 39 functionals designed as general-purpose functionals and that do not have a global value of 100% HF exchange, the average MUE is 0.23 D, with a standard deviation of only 0.04 D. Among gradient approximations, which are especially interesting because of their speed and portability, the best overall performance is by PBE, HCTH/407, OLYP, OreLYP, and GAM, each with MUE of 0.22 D.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Deep potential molecular dynamics simulations of low-temperature plasma-surface interactions

Machine learning approaches to potential generation for molecular dynamics (MD) simulations of low-temperature plasma-surface interactions could greatly extend the range of chemical systems that can be modeled. Empirical potentials are difficult to generalize to complex combinations of multiple elements with interactions that might include covalent, ionic, and metallic bonds. This work demonstrates that a specific machine learning approach, Deep Potential Molecular Dynamics (DeepMD), can generate potentials that provide a good model of plasma etching in the Si-Cl-Ar system. Comparisons are made between MD results using DeepMD models and empirical potentials, as well as experimental measurements. Pure Si properties predicted by the DeepMD model are in reasonable agreement with experimental results. Simulations of Si bombardment by Ar + ions demonstrate the ability of the DeepMD method to predict sputtering yields as well as the depth of the amorphous-crystalline interface. Etch yields as a function of flux ratio and ion energy for simultaneous Cl 2 and Ar + impacts are in good agreement with previous simulation results and experiment. Predictions of etch yields and etch products during plasma-assisted atomic layer etching of Si-Cl 2 -Ar are shown to be in good agreement with MD predictions using empirical potentials and with experiment. Finally, good agreement was also seen with measurements for the spontaneous etching of Si by Cl atoms at 300 K. Further, the demonstration that DeepMD can reproduce results from MD simulations using empirical potentials is a necessary condition to future efforts to extend the method to a much wider range of systems for which empirical potentials may be difficult or impossible to obtain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Classical Preoptimization Approach for ADAPT-VQE: Maximizing the Potential of High-Performance Computing Resources to Improve Quantum Simulation of Chemical Applications

The ADAPT-VQE algorithm is a promising method for generating a compact ansatz based on derivatives of the underlying cost function, and it yields accurate predictions of electronic energies for molecules. In this work, we report the implementation and performance of ADAPT-VQE with our recently developed sparse wave function circuit solver (SWCS) in terms of accuracy and efficiency for molecular systems with up to 52 spin orbitals. The SWCS can be tuned to balance computational cost and accuracy, which extends the application of ADAPT-VQE for molecular electronic structure calculations to larger basis sets and a larger number of qubits. Using this tunable feature of the SWCS, we propose an alternative optimization procedure for ADAPT-VQE to reduce the computational cost of the optimization. Furthermore, by preoptimizing a quantum simulation with a parametrized ansatz generated with ADAPT-VQE/SWCS, we aim to utilize the power of classical high-performance computing in order to minimize the work required on noisy intermediate-scale quantum hardware, which offers a promising path toward demonstrating quantum advantage for chemical applications.

ADAPT-VQE↗