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DOE OSTI2017

Development of a New Method to Investigate Dynamic Friction Behavior of Metallic Materials Using a Kolsky Tension Bar

Understanding the interfacial behavior of two materials sliding relative to each other is import ant in computational modeling and simulating impact or shock response of components, subsystems, and even full-scale systems. Although often considered as a constant for different applications, the coefficient of friction may be dependent on a number of factors such as normal force, roughness, material type, temperature, and sliding velocity. In this study, a new method based on a Kolsky tension bar with a custom-made friction fixture was developed for measurement of the dynamic friction coefficient between two metallic materials at high sliding velocities. In this new method, polyvinylidene fluoride (PVDF) thin film force sensors were used to measure the normal force, while a strain gage on the transmission bar was used to measure the friction force. As such, the dynamic friction coefficient is calculated with the normal and friction forces. The impact velocity can be varied to investigate the dependency of friction coefficient on impact velocity. To evaluate the technique, friction coefficients between 4340 steel and 7075-T6 we re measured at three different sliding velocities of 4, 8 and 11 m/s. Effects of surface roughness, normal force, and impact speed were also explored . Decreased static and kinetic friction coefficient s were observed when the normal force was increased at constant sliding velocity. With increasing velocity, the friction coefficient remained fairly constant for the three velocities studied. Higher friction coefficients were measured when the specimen roughness was increased.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Transformation of Spinors in Accelerators and Beam Transfer Lines

The stable spin direction and the spin tune are two important concepts used when polarized beams are transferred along beam lines or circulating in an accelerator. One of the methods to calculate the stable spin direction and the spin tune of the reference particle of a polarized beam bunch is by integrating simultaneously the Lorentz Force $\vec{F}$ = q($\vec{E}$ +$\vec{v}$ x $\vec{B}$) and the BMT equation of the reference particle as it is transported by the magnets of a beam line or accelerator. A modified version of the Raytrace code was used to integrate the Lorentz equation and the BMT equation. Using the spin motion which is governed by the BMT equation one can compute both, the stable spin direction of the reference particle at any point along the reference orbit of an accelerator or a beam line, and the spin tune of the closed orbit in an accelerator. The simultaneous integration of the Lorentz force and of the BMT equation is the most accurate method to calculate the trajectory and the spin motion of a charged particle moving in an electromagnetic field, however this method requires the accurate description of the electromagnetic fields of the elements in which the charged particles are moving. An alternative method of calculating the stable spin direction and the spin tune of spin ½ charged particles along the reference trajectory of a beam line or an accelerator is the transformation of the spinor which is the wavefunction of spin ½ particles. This method requires the knowledge of the stable spin direction of each element of the beam line or the accelerator. This technical note describes the “spinor-method” to calculate the stable-spin- direction and the spin-tune of a spin ½ particle moving along the reference trajectory of a beam line or an accelerator.

43 PARTICLE ACCELERATORS↗

DOE OSTI2018

The Effect of Aging on the Delamination Fracture Energy of Glass Solar Reflectors

Thin metal and metal oxide films deposited on glass or polymer substrates have been widely applied to manufacture front surfaced solar reflectors such as those used in the concentrated solar power (CSP) systems due to the facts that they are highly transparent, resistant to ultraviolet (UV) light and abrasion, and chemically inert. However, the reliable operation over long periods of outdoor exposure of such solar reflectors depends on the adequate adhesion between each layer to prevent delamination and subsequent failure. We report results from measurements of the delamination fracture energy (DFE) of the weakest interface in both as-deposited and aged reflectors, where the reflector construction consists of a glass/copper/silver/oxide stack. In this study, DFE was measured using a width-tapered beam method and the test results showed that the weakest interface of this solar reflector is the copper-glass interface, with a delamination fracture energy of approximately 4.4 J/m 2 . In order to verify the test results, finite element (FE) simulations were run using the commercial software package ABAQUS 6.14 based on the cohesive zone model (CZM). In the simulations, the DFE derived from the delamination measurement was treated as an input and the delamination forces from the FE simulations were compared to the experimental results. The good agreement between the tested and simulated delamination force indicated that this width-tapered beam method is accurate even for very small DFE, making it appropriate to test the DFE of front surfaced glass solar reflectors. Additionally, in order to study the aging effect on the DFE, accelerated aging tests were conducted using samples with different protective coatings, one group of samples with alumina ( Al 2 O 3 ) protective coating and the other group with titania ( TiO 2 ) protective coating. The DFE after 50 and 100 hours of accelerated aging were measured. The test results showed that the copper-glass interface would still be the weakest interface for all samples after aging, and the DFE for samples with Al 2 O 3 protective coating was unchanged whereas the copper-glass interface was found to undergo statistically significant change after both 50 and 100 hours of aging for samples with TiO 2 protective coating. We found that DFE at the copper/glass interface decreased after 50 hours of aging then increased after 100 hours of aging. The origin of this non-monotonic response of TiO 2 coated reflectors under accelerated aging conditions is unknown.

36 MATERIALS SCIENCE↗

DOE OSTI2015

LiNbO{sub 3}: A photovoltaic substrate for massive parallel manipulation and patterning of nano-objects

The application of evanescent photovoltaic (PV) fields, generated by visible illumination of Fe:LiNbO{sub 3} substrates, for parallel massive trapping and manipulation of micro- and nano-objects is critically reviewed. The technique has been often referred to as photovoltaic or photorefractive tweezers. The main advantage of the new method is that the involved electrophoretic and/or dielectrophoretic forces do not require any electrodes and large scale manipulation of nano-objects can be easily achieved using the patterning capabilities of light. The paper describes the experimental techniques for particle trapping and the main reported experimental results obtained with a variety of micro- and nano-particles (dielectric and conductive) and different illumination configurations (single beam, holographic geometry, and spatial light modulator projection). The report also pays attention to the physical basis of the method, namely, the coupling of the evanescent photorefractive fields to the dielectric response of the nano-particles. The role of a number of physical parameters such as the contrast and spatial periodicities of the illumination pattern or the particle deposition method is discussed. Moreover, the main properties of the obtained particle patterns in relation to potential applications are summarized, and first demonstrations reviewed. Finally, the PV method is discussed in comparison to other patterning strategies, such as those based on the pyroelectric response and the electric fields associated to domain poling of ferroelectric materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

Real-time automatic fiducial marker tracking in low contrast cine-MV images

Purpose: To develop a real-time automatic method for tracking implanted radiographic markers in low-contrast cine-MV patient images used in image-guided radiation therapy (IGRT). Methods: Intrafraction motion tracking using radiotherapy beam-line MV images have gained some attention recently in IGRT because no additional imaging dose is introduced. However, MV images have much lower contrast than kV images, therefore a robust and automatic algorithm for marker detection in MV images is a prerequisite. Previous marker detection methods are all based on template matching or its derivatives. Template matching needs to match object shape that changes significantly for different implantation and projection angle. While these methods require a large number of templates to cover various situations, they are often forced to use a smaller number of templates to reduce the computation load because their methods all require exhaustive search in the region of interest. The authors solve this problem by synergetic use of modern but well-tested computer vision and artificial intelligence techniques; specifically the authors detect implanted markers utilizing discriminant analysis for initialization and use mean-shift feature space analysis for sequential tracking. This novel approach avoids exhaustive search by exploiting the temporal correlation between consecutive frames and makes it possible to perform more sophisticated detection at the beginning to improve the accuracy, followed by ultrafast sequential tracking after the initialization. The method was evaluated and validated using 1149 cine-MV images from two prostate IGRT patients and compared with manual marker detection results from six researchers. The average of the manual detection results is considered as the ground truth for comparisons. Results: The average root-mean-square errors of our real-time automatic tracking method from the ground truth are 1.9 and 2.1 pixels for the two patients (0.26 mm/pixel). The standard deviations of the results from the 6 researchers are 2.3 and 2.6 pixels. The proposed framework takes about 128 ms to detect four markers in the first MV images and about 23 ms to track these markers in each of the subsequent images. Conclusions: The unified framework for tracking of multiple markers presented here can achieve marker detection accuracy similar to manual detection even in low-contrast cine-MV images. It can cope with shape deformations of fiducial markers at different gantry angles. The fast processing speed reduces the image processing portion of the system latency, therefore can improve the performance of real-time motion compensation.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2019

HTS Transformer Windings Design Using Distributive Ratios for Minimization of Short Circuit Forces

High-temperature superconducting (HTS) transformers have a promising feature in reduction of total weight, total size, and the losses of large-scale distribution transformers. However, the lower leakage reactance of HTS transformers results in a higher short-circuit fault currents and electromagnetic forces. Therefore, optimization of short-circuit electromagnetic forces is one of the crucial aspects in the design of HTS transformers. In this paper, a novel analytical method is proposed for determination of optimum distributive ratios resulting in minimization of these forces for asymmetrical multi-segment windings of an HTS transformer. Employing these distributive ratios, radial and axial components of short-circuit electromagnetic forces in an HTS transformer are significantly reduced. Two- and three-dimensional (2D and 3D) finite element method (FEM) simulations are employed to verify the analytical method results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Verification of an improved equation-free projective integration method for neoclassical plasma-profile evolution in tokamak geometry

A brute-force, long-time gyrokinetic simulation of plasma profile evolution in magnetic fusion devices is not desirable due to large computational resource requirements and a possible accumulation of numerical error. The equation-free projective integration method of Keverekidis et al. [Commun. Math. Sci. 1(4), 715–762 (2003)] is one of the outstanding candidates in projecting micro-scale simulations to a longer timescale. However, its application to tokamak plasma has not been fruitful due to the appearance of spurious transient oscillations in the lifting process, which are present when the kinetic simulations are initialized with a simplified model distribution function and which make the kinetic simulations to deviate from the desired paths. In this work, a kinetically informed lifting algorithm is added to the equation-free projective integration method, which is then verified in the electrostatic gyrokinetic particle-in-cell code XGCa [R. Hager and C. S. Chang, Phys. Plasmas 23, 042503 (2016)] for a neoclassical ion heat transport problem with adiabatic electrons. This new lifting operator is demonstrated to control spurious transients, enabling an over four-times reduction in the overall computing time in the time-evolution of the ion temperature profile in an axisymmetric toroidal plasma. Further reduction in the computing time is found to be limited due to the stability properties of the linear least squares projective integrator.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms

Quantum mechanics/molecular mechanics ( QM / MM ) methods offer a very appealing option for the computational study of enzymatic reaction mechanisms, by separating the problem into two parts that can be treated with different computational methods. Hence, in a QM / MM formalism, the part of the system in which catalysis actually occurs and that involves the active site, substrates and directly participating amino acid residues is treated at an adequate quantum mechanical level to describe the chemistry taking place. For the remaining of the enzyme, which does not participate directly in the reaction, but that typically involves a much larger number of atoms, molecular mechanics is employed, traditionally through the application of a biomolecular force field. When applied with care, QM / MM methods can be used with great advantage in comparing, at a structural and energetic level, different mechanistic proposals, discarding mechanistic alternatives and proposing new mechanistic pathways that are consistent with the available experimental data. With time, diverse flavors within the QM / MM methods have emerged, differing in a variety of technical and conceptual aspects. Hence present alternatives differ between additive and subtractive QM / MM schemes, the type of boundary schemes, and the way in which the electrostatic interactions between the two regions are accounted for. Also, single‐conformation QM / MM , multi‐ PES approaches, and QM / MM Molecular Dynamics coexist today, each type with its own advantages and limitations. This review focuses on the application of QM / MM methods in the study of enzymatic reaction mechanisms, briefly presenting also the most important technical aspects involved in these calculations. Particular attention is dedicated to the application of the single‐conformation QM / MM , multi‐ PES QM / MM studies, and QM / MM‐FEP methods and to the advantages and disadvantages of the different types of QM / MM . Recent breakthroughs are also introduced. A selection of hand‐picked examples is used to illustrate such features. WIREs Comput Mol Sci 2017, 7:e1281. doi: 10.1002/wcms.1281 This article is categorized under: Structure and Mechanism > Computational Biochemistry and Biophysics Structure and Mechanism > Reaction Mechanisms and Catalysis Electronic Structure Theory > Combined QM/MM Methods

Sousa, Sérgio Filipe↗

DOE OSTI2012

Semi-analytical prediction of hydraulic resistance and heat transfer for pipe and channel flows of water at supercritical pressure

Within the Generation IV International Forum the Supercritical Water Reactor is investigated. For its core design and safety analysis the efficient prediction of flow and heat transfer parameters such as the wall-shear stress and the heat-transfer coefficient for pipe and channel flows is needed. For circular pipe flows a numerical model based on the one-dimensional conservation equations of mass, momentum end energy in the radial direction is presented, referred to as a 'semi-analytical' method. An accurate, high-order numerical method is employed to evaluate previously derived analytical solutions of the governing equations. Flow turbulence is modeled using the algebraic approach of Prandtl/van-Karman, including a model for the buffer layer. The influence of wall roughness is taken into account by a new modified numerical damping function of the turbulence model. The thermo-hydraulic properties of water are implemented according to the international standard of 1997. This method has the potential to be used within a sub-channel analysis code and as wall-functions for CFD codes to predict the wall shear stress and the wall temperature. The present study presents a validation of the method with comparison of model results with experiments and multi-dimensional computational (CFD) studies in a wide range of flow parameters. The focus is laid on forced convection flows related to reactor design and near-design conditions. It is found, that the method can accurately predict the wall temperature even under deterioration conditions as they occur in the selected experiments (Yamagata el al. 1972 at 24.5 MPa, Ornatski et al. 1971 at 25.5 and Swenson et al. 1963 at 22.75 MPa). Comparison of the friction coefficient under high heat flux conditions including significant viscosity and density reductions near the wall with various correlations for the hydraulic resistance will be presented; the best agreement is achieve with the correlation of Pioro et al. 2004. It is concluded, that the semi-analytical prediction method is accurate and efficient for forced convection flows even at high heat fluxes. The wall-roughness height is identified as an important model parameter. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts

In this work, we present NENCI-2021, a benchmark database of ~8000 Non-Equilibirum Non-Covalent Interaction energies for a large and diverse selection of intermolecular complexes of biological and chemical relevance. To meet the growing demand for large and high-quality quantum mechanical data in the chemical sciences, NENCI-2021 starts with the 101 molecular dimers in the widely used S66 and S101 databases and extends the scope of these works by (i) including 40 cation–π and anion–π complexes, a fundamentally important class of non-covalent interactions that are found throughout nature and pose a substantial challenge to theory, and (ii) systematically sampling all 141 intermolecular potential energy surfaces (PESs) by simultaneously varying the intermolecular distance and intermolecular angle in each dimer. Designed with an emphasis on close contacts, the complexes in NENCI-2021 were generated by sampling seven intermolecular distances along each PES (ranging from 0.7× to 1.1× the equilibrium separation) and nine intermolecular angles per distance (five for each ion–π complex), yielding an extensive database of 7763 benchmark intermolecular interaction energies (E int ) obtained at the coupled-cluster with singles, doubles, and perturbative triples/complete basis set [CCSD(T)/CBS] level of theory. The E int values in NENCI-2021 span a total of 225.3 kcal/mol, ranging from -38.5 to +186.8 kcal/mol, with a mean (median) E int value of -1.06 kcal/mol (-2.39 kcal/mol). In addition, a wide range of intermolecular atom-pair distances are also present in NENCI-2021, where close intermolecular contacts involving atoms that are located within the so-called van der Waals envelope are prevalent—these interactions, in particular, pose an enormous challenge for molecular modeling and are observed in many important chemical and biological systems. A detailed symmetry-adapted perturbation theory (SAPT)- based energy decomposition analysis also confirms the diverse and comprehensive nature of the intermolecular binding motifs present in NENCI-2021, which now includes a significant number of primarily induction-bound dimers (e.g., cation–π complexes). NENCI-2021 thus spans all regions of the SAPT ternary diagram, thereby warranting a new four-category classification scheme that includes complexes primarily bound by electrostatics (3499), induction (700), dispersion (1372), or mixtures thereof (2192). A critical error analysis performed on a representative set of intermolecular complexes in NENCI-2021 demonstrates that the E int values provided herein have an average error of ±0.1 kcal/mol, even for complexes with strongly repulsive E int values, and maximum errors of ±0.2–0.3 kcal/mol (i.e., ~±1.0 kJ/mol) for the most challenging cases. For these reasons, we expect that NENCI-2021 will play an important role in the testing, training, and development of next-generation classical and polarizable force fields, density functional theory approximations, wavefunction theory methods, and machine learning based intra- and inter-molecular potentials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Superconducting qubits in a flip-chip architecture

Flip-chip architectures have recently enabled significant scaling-up of multi-qubit circuits and have been used to assemble hybrid quantum systems that combine different substrates, for example, for quantum acoustics experiments. The standard flip-chip method uses superconducting galvanic connections between two substrates, typically implemented using sophisticated indium wafer-bonding systems, which give highly reliable and temperature-cyclable assemblies, but are expensive, somewhat inflexible in design, and require robust substrates that can sustain the large compressive forces required to cold-weld the indium bonds. A much simpler method is to assemble dies using very low-force contacts and air-dried adhesives, although this does not provide a galvanic contact between the dies. In this work, we demonstrate that the latter technique can be used to reliably couple superconducting qubit circuits, in which the qubits are on separate dies, without the need for a galvanic connection. We demonstrate full vector qubit control of each qubit on each of the two dies, with high-fidelity single-shot readout, and further demonstrate entanglement-generating excitation swaps as well as benchmark a controlled-Z entangling gate between the two qubits on the two dies. This exemplifies a simple and inexpensive assembly method for two-plus-one-dimensional quantum circuit integration that supports the use of delicate or unusually shaped substrates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Long-range correlation energy calculated from coupled atomic response functions

An accurate determination of the electron correlation energy is an essential prerequisite for describing the structure, stability, and function in a wide variety of systems. Therefore, the development of efficient approaches for the calculation of the correlation energy (and hence the dispersion energy as well) is essential and such methods can be coupled with many density-functional approximations, local methods for the electron correlation energy, and even interatomic force fields. In this work, we build upon the previously developed many-body dispersion (MBD) framework, which is intimately linked to the random-phase approximation for the correlation energy. We separate the correlation energy into short-range contributions that are modeled by semi-local functionals and long-range contributions that are calculated by mapping the complex all-electron problem onto a set of atomic response functions coupled in the dipole approximation. We propose an effective range-separation of the coupling between the atomic response functions that extends the already broad applicability of the MBD method to non-metallic materials with highly anisotropic responses, such as layered nanostructures. Application to a variety of high-quality benchmark datasets illustrates the accuracy and applicability of the improved MBD approach, which offers the prospect of first-principles modeling of large structurally complex systems with an accurate description of the long-range correlation energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Machine Learned Force Field Modeling of Metal Organic Frameworks for CO2 Direct Air Capture

Direct air capture (DAC) is a method for removing CO2 directly from air. Metal organic frameworks (MOFs) have been studied as DAC sorbent materials because of their structural and chemical diversity. Thermodynamic calculations using classical force fields are often used to evaluate MOFs for their performance in separations such as CO2 capture. Machine-learned force fields (MLFFs) can use machine learning to form quantitative relationships between a material’s chemical structure and the forces and energies predicted by more accurate quantum mechanical calculations, such as dispersion-corrected density functional theory (DFT). These descriptions of forces and energies can be used to improve the accuracy of adsorption calculations. In this work, classical models were used to pre-screen MOFs for CO2 capture. DFT calculations were then used to examine the adsorption mechanism. Next, MLFF models were developed for MOFs to achieve DFT-level accuracy for the forces and energies associated with MOF flexibility and CO2 adsorption. These methods were parametrized based on thousands of DFT calculations of CO2 in flexible MOFs and used to predict MOF structural properties as well as CO2 adsorption properties.

Findley, John↗

DOE OSTI2019

Description of the ARM Large-Scale Forcing Data from the Constrained Variational Analysis (VARANAL) Version 2

This technical report represents an update of the previous technical report written by Zhang et al., which described the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility constrained variational analysis (VARANAL) that is used to develop the large-scale forcing data for driving single-column models (SCMs), cloud-resolving models (CRMs), and large-eddy simulation models (LES). The VARANAL algorithm was originally developed by Zhang and Lin and Zhang et al. at Stony Brook University and was migrated to the Lawrence Livermore National Laboratory (LLNL) as the ARM operational objective analysis system in May 1999. Since then, the algorithm has been evolved with time along with the availability of new observations and techniques to meet various modeling needs. Major updates include: 1. The method used to develop multi-year continuous forcing data, 2. The incorporation of eddy correlation flux measurement system (ECOR) turbulent fluxes into the analysis, and 3. Improvements to the workflow (e.g., implementing part of the code into the ARM Data Integrator [ADI]) to increase efficiency. The ARM large-scale forcing data have been widely used for SCM/CRM/LES to understand and improve physical processes in models. Zhang et al. has provided a comprehensive review of the SCM concept, early efforts to derive forcing data for SCM studies, efforts of the ARM constrained variational analysis, and previous SCM studies using ARM cases. This technical report focuses on the constrained variational analysis algorithm and the introduction of the ARM VARANAL products. We also extended the VARANAL algorithm into a three-dimensional constrained variational analysis (3DCVA) and designed an ensemble framework to address the forcing uncertainty. The 3D large-scale forcing data are released as another datastream named “varanal3d”. Please refer to the ARM varanal3d technical report for more information.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Description of the ARM Large-Scale Forcing Data from the Constrained Variational Analysis (VARANAL) Version 2

This technical report represents an update of the previous technical report written by Zhang et al. (2001a) (available at http://www.arm.gov/publications/tech_reports/arm-tr-005.pdf), which described the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility constrained variational analysis (VARANAL) that is used to develop the large-scale forcing data for driving single-column models (SCMs), cloud-resolving models (CRMs), and large-eddy simulation models (LES). The VARANAL algorithm was originally developed by Zhang and Lin (1997) and Zhang et al. (2001b) at Stony Brook University and was migrated to the Lawrence Livermore National Laboratory (LLNL) as the ARM operational objective analysis system in May 1999. Since then, the algorithm has been evolved with time along with the availability of new observations and techniques to meet various modeling needs. Major updates include: (1) The method used to develop multi-year continuous forcing data (Xie et al. 2004), (2) The incorporation of eddy correlation flux measurement system (ECOR) turbulent fluxes into the analysis (Tang et al. 2019), and (3) Improvements to the workflow (e.g., implementing part of the code into the ARM Data Integrator [ADI]) to increase efficiency. The ARM large-scale forcing data have been widely used for SCM/CRM/LES to understand and improve physical processes in models. Zhang et al. (2016) has provided a comprehensive review of the SCM concept, early efforts to derive forcing data for SCM studies, efforts of the ARM constrained variational analysis, and previous SCM studies using ARM cases. This technical report focuses on the constrained variational analysis algorithm and the introduction of the ARM VARANAL products.

58 GEOSCIENCES↗

DOE OSTI2014

THE IMPORTANCE OF THE MAGNETIC FIELD FROM AN SMA-CSO-COMBINED SAMPLE OF STAR-FORMING REGIONS

Submillimeter dust polarization measurements of a sample of 50 star-forming regions, observed with the Submillimeter Array (SMA) and the Caltech Submillimeter Observatory (CSO) covering parsec-scale clouds to milliparsec-scale cores, are analyzed in order to quantify the magnetic field importance. The magnetic field misalignment δ—the local angle between magnetic field and dust emission gradient—is found to be a prime observable, revealing distinct distributions for sources where the magnetic field is preferentially aligned with or perpendicular to the source minor axis. Source-averaged misalignment angles (|δ|) fall into systematically different ranges, reflecting the different source-magnetic field configurations. Possible bimodal (|δ|) distributions are found for the separate SMA and CSO samples. Combining both samples broadens the distribution with a wide maximum peak at small (|δ|) values. Assuming the 50 sources to be representative, the prevailing source-magnetic field configuration is one that statistically prefers small magnetic field misalignments |δ|. When interpreting |δ| together with a magnetohydrodynamics force equation, as developed in the framework of the polarization-intensity gradient method, a sample-based log-linear scaling fits the magnetic field tension-to-gravity force ratio (Σ {sub B}) versus (|δ|) with (Σ {sub B}) = 0.116 · exp (0.047 · (|δ|)) ± 0.20 (mean error), providing a way to estimate the relative importance of the magnetic field, only based on measurable field misalignments |δ|. The force ratio Σ {sub B} discriminates systems that are collapsible on average ((Σ {sub B}) < 1) from other molecular clouds where the magnetic field still provides enough resistance against gravitational collapse ((Σ {sub B}) > 1). The sample-wide trend shows a transition around (|δ|) ≈ 45°. Defining an effective gravitational force ∼1 – (Σ {sub B}), the average magnetic-field-reduced star formation efficiency is at least a factor of two smaller than the free-fall efficiency. For about one fourth of the sources the average efficiency drops to zero. The force ratio Σ {sub B} can further be linked to the normalized mass-to-flux ratio, yielding an estimate for the latter one without the need of field strength measurements. Across the sample, a transition from magnetically supercritical to subcritcal is observed with growing misalignment (|δ|)

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Impact of three-body forces on elastic nucleon-nucleus scattering observables

In a previous series of papers we investigated the domain of applicability of chiral potentials to the construction of a microscopic optical potential (OP) for elastic nucleon-nucleus scattering. The OP was derived at the first order of the spectator expansion of the Watson multiple scattering theory and its final expression was a folding integral between the nucleon-nucleon ( N N ) t matrix and the nuclear density of the target. In the calculations N N and three-nucleon ( 3 N ) chiral interactions were used for the target density and only the N N interaction for the N N t matrix. The purpose of this study is to achieve another step towards the calculation of a more consistent OP introducing the 3 N force also in the dynamic part of the OP. The full treatment of the 3 N interaction is beyond our present capabilities. Thus, here it is approximated with a density dependent N N interaction obtained after the averaging over the Fermi sphere. In practice, in our model the 3 N force acts as a medium correction of the bare N N interaction used to calculate the t matrix. Even if the 3 N force is treated in an approximate way, this method naturally extends our previous model of the OP and allows a direct comparison of our present and previous results. We consider as case studies the elastic scattering of nucleons off C 12 and O 16 . We present results for the differential cross section and the spin observables for different values of the projectile energy. From the comparison with the experimental data and with the results of our previous model we assess the importance of the 3 N interaction in the dynamic part of the OP. Conclusions: Our analysis indicates that the contribution of the 3 N force in the t matrix is small for the differential cross section and it is sizable for the spin observables, in particular, for the analyzing power. We find that the two-pion exchange term is the major contributor to the 3 N force. A chiral expansion order-by-order analysis of the scattering observables confirms the convergence of our results at the next-to-next-to-next-to-leading-order, as already established in our previous work.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Global quantification of the dispersion effect with POLDER satellite data

Increased aerosols can modify the shape of the cloud Particle Size Distribution (PSD), thereby influencing the radiative properties of clouds, known as the Dispersion Effect (DE). However, a global, observation-based quantification of its impact on Aerosol-Cloud Interactions (ACI) is lacking, leading to DE being typically ignored in satellite-based estimates of ACI forcing. Here we propose a physics-based method that combines polarimetric satellite data on cloud PSD to achieve global observational quantification of DE’s impact on ACI in liquid-phase stratiform clouds. Globally, DE offsets ACI changes induced by droplet number concentration variation and liquid water path adjustment by 7% and −1.4%, respectively. Furthermore, a parameterization based on the global dataset of PSD shape parameters is developed to improve DE estimation in large-scale models. Both the quantification and parameterization enhance our understanding of DE and facilitate the inclusion of this non-negligible impact of DE on ACI in estimating aerosol climate forcing.

54 ENVIRONMENTAL SCIENCES↗