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DOE OSTI2017

Helium Nanodroplet Isolation of the Cyclobutyl, 1-Methylallyl, and Allylcarbinyl Radicals: Infrared Spectroscopy and Ab Initio Computations

Gas-phase cyclobutyl radical (*C 4 H 7 ) is produced via pyrolysis of cyclobutylmethyl nitrite (C 4 H 7 (CH 2 )ONO). Other (C 4 H 7 )-C-center dot radicals, such as 1-methylallyl and allylcarbinyl, are similarly produced from nitrite precursors. Nascent radicals are promptly solvated in liquid He droplets, allowing for the acquisition of infrared spectra in the CH stretching region. For the cyclobutyl and 1-methylallyl radicals, anharmonic frequencies are predicted by VPT2+K simulations based upon a hybrid CCSD(T) force field with quadratic (cubic and quartic) force constants computed using the ANO1 (ANO0) basis set. A density functional theoretical method is used to compute the force field for the allylcarbinyl radical. For all *C 4 H 7 radicals, resonance polyads in the 2800-3000 cm -1 region appear as a result of anharmonic coupling between the CH stretching fundamentals and CH, bend overtones and combinations. Upon pyrolysis of the cyclobutylmethyl nitrite precursor to produce the cyclobutyl radical, an approximately 2-fold increase in the source temperature leads to the appearance of spectral signatures that can be assigned to 1-methylallyl and 1,3-butadiene. On the basis of a previously reported *C 4 H 7 potential energy surface, this result is interpreted as evidence for the unimolecular decomposition of the cyclobutyl radical via ring opening, prior to it being captured by helium droplets. On the *C 4 H 7 potential surface, 1,3-butadiene is formed from cyclobutyl ring opening and H atom loss, and the 1-methylallyl radical is the most energetically stable intermediate along the decomposition pathway. Here, the allylcarbinyl radical is a higher-energy (C 4 H 7 )-C-center dot intermediate along the ring-opening path, and the spectral signatures of this radical are not observed under the same conditions that produce 1-methylallyl and 1,3-butadiene from the unimolecular decomposition of cyclobutyl.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Ultrasonic power measurement system based on acousto-optic interaction

Ultrasonic waves are widely used, with applications including the medical, military, and chemical fields. However, there are currently no effective methods for ultrasonic power measurement. Previously, ultrasonic power measurement has been reliant on mechanical methods such as hydrophones and radiation force balances. This paper deals with ultrasonic power measurement based on an unconventional method: acousto-optic interaction. Compared with mechanical methods, the optical method has a greater ability to resist interference and also has reduced environmental requirements. Therefore, this paper begins with an experimental determination of the acoustic power in water contained in a glass tank using a set of optical devices. Because the light intensity of the diffraction image generated by acousto-optic interaction contains the required ultrasonic power information, specific software was written to extract the light intensity information from the image through a combination of filtering, binarization, contour extraction, and other image processing operations. The power value can then be obtained rapidly by processing the diffraction image using a computer. The results of this work show that the optical method offers advantages that include accuracy, speed, and a noncontact measurement method.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Emerging Technologies Review: Small Modular Reactors

Project 69643 Task 10 - The Air Force Civil Engineer Center has tasked Pacific Northwest National Laboratory with investigating emerging technologies to inform the Air Force’s understanding of the technology and to guide key considerations for implementing technologies that are resilient and alternative sources to the traditional methods used in the Air Force today. This report provides information about small modular reactor (SMR) technology; the components; and the technological, political, regulatory, economic, environmental, operational, and social considerations using existing, publicly available information from government, international, vendor, and Air Force sources.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Emerging Technologies Review: Water Microgrid

Project 69643 Task 10 - The Air Force Civil Engineer Center has tasked Pacific Northwest National Laboratory with investigating emerging technologies to inform the Air Force’s understanding of the technology and to guide key considerations for implementing technologies that are resilient and alternative sources to the traditional methods used in the Air Force today. This report explores the concept of a water microgrid for deployment at Air Force installations. A water microgrid is a local water system that supplies, treats, and distributes water, with the primary objective to meet mission critical water demand during a disruption of the primary supply. A water microgrid can advance an Air Force installation’s water infrastructure and water resilience by being at the ready for meeting critical missions during a utility outage.

42 ENGINEERING↗

DOE OSTI2024

Emerging Technologies Review: Carbon Capture and Conversion to Methane and Methanol

09 BIOMASS FUELS↗

DOE OSTI2023

Emerging Technologies Review: Pumped Storage Hydropower

The Air Force Civil Engineer Center (AFCEC) has tasked Pacific Northwest National Laboratory with investigating emerging technologies to inform the Air Force’s understanding of the technology and to guide key considerations for implementing technologies that are resilient and alternative sources to the traditional methods used in the Air Force today. This report explores pumped storage hydropower. Pumped storage hydropower (PSH) currently provides 93% of grid-scale storage capacity (MW) and 99% of electrical energy storage (MWh) in the United States. PSH exploits the potential energy that can be stored by pumping water to higher elevations or pressures to be dispatched when needed. In its simplest form, PSH uses energy to pump water to an upper reservoir for storage, then releases this water through a turbine and generator into a lower reservoir when needed for energy generation. This report provides a thorough technology description, technical considerations, siting considerations, economic/funding considerations associated with the technology. A Regulatory overview and risks associated with the technology are also included in the report.

13 HYDRO ENERGY↗

DOE OSTI2024

Emerging Technologies Review: Hydrogen Production and Storage

The Air Force Civil Engineer Center has tasked Pacific Northwest National Laboratory with investigating emerging technologies to inform the Air Force’s understanding of the technology and to guide key considerations for implementing technologies that are resilient and alternative sources to the traditional methods used in the Air Force today. This report explores the concept of hydrogen production and storage at Air Force installations.

08 HYDROGEN↗

DOE OSTI2025

Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions

Predicting the binding affinity of ligands to protein pockets is key in the drug design pipeline. The flexibility of ligand-pocket motifs arises from a range of attractive and repulsive electronic interactions during binding. Accurately accounting for all interactions requires robust quantum-mechanical (QM) benchmarks, which are scarce for ligand-pocket systems. Additionally, disagreement between “gold standard” Coupled Cluster (CC) and Quantum Monte Carlo (QMC) methods casts doubt on many benchmarks for larger non-covalent systems. We introduce the “QUantum Interacting Dimer” (QUID) benchmark framework containing 170 non-covalent (non-)equilibrium systems modeling chemically and structurally diverse ligand-pocket motifs. Symmetry-adapted perturbation theory shows that QUID broadly covers non-covalent binding motifs and energetic contributions. Robust binding energies are obtained using complementary CC and QMC methods, achieving agreement of 0.5 kcal/mol. The benchmark data analysis reveals that several dispersion-inclusive density functional approximations provide accurate energy predictions, though their atomic van der Waals forces differ in magnitude and orientation. Contrarily, semiempirical methods and empirical force fields require improvements in capturing non-covalent interactions (NCIs) for out-of-equilibrium geometries. The wide span of NCIs, highly accurate interaction energies, and analysis of molecular properties take QUID beyond the “gold standard” for QM benchmarks of ligand-protein systems.

Puleva, Mirela [University of Luxembourg, Luxembou↗

DOE OSTI2024

Maximum Entropy Theory of Multiscale Coarse-Graining via Matching Thermodynamic Forces: Application to a Molecular Crystal (TATB)

The MSCG/FM (multiscale coarse-graining via force-matching) approach is an efficient supervised machine learning method to develop microscopically informed coarse-grained (CG) models. Here we present a theory based on the principle of maximum entropy (PME) enveloping the existing MSCG/FM approaches. This theory views the MSCG/FM method as a special case of matching the thermodynamic forces from the extended ensemble described by the set of thermodynamic (relevant) system coordinates. This set may include CG coordinates, the stress tensor, applied external fields, and so forth, and may be characterized by nonequilibrium conditions. Following the presentation of the theory, we discuss the consistent matching of both bonded and nonbonded interactions. The proposed PME formulation is used as a starting point to extend the MSCG/FM method to the constant strain ensemble, which together with the explicit matching of the bonded forces is better suited for coarse-graining anisotropic media at a submolecular resolution. The theory is demonstrated by performing the fine coarse-graining of crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), a well-known insensitive molecular energetic material, which exhibits highly anisotropic mechanical properties.

1,3,5-triamino-2,4,6-trinitrobenzene↗

DOE OSTI2024

Forced Oscillation Source Location in Power Systems Using MVMD-assisted DEF in TF Plane

Fast and accurate forced oscillation source location (FOSL) is critical for mitigating forced oscillations in power systems. Here, to overcome the shortcomings of traditional dissipating energy flow (DEF) in decomposing the forced oscillation components from the measurement responses, a multivariate variational mode decomposition (MVMD)-assisted FOSL is proposed in this paper to locate the forced oscillation sources from measurements in time-frequency (TF) plane. The multi-channel measurement matrix of each generator is formed, then the multi-channel modes are decomposed from the formed multi-channel measurement matrix using the MVMD. Further, the intrinsic mode functions (IMFs) associated with the forced oscillation mode are distinguished from the decomposed modes according to the relative energy weights. With the distinguished IMFs, the MVMD-assisted DEF calculation method is developed to locate the forced oscillation source. Finally, the performance of the proposed method is evaluated using the simulation data of the WECC 179-bus test system and IEEE-NASPI Oscillation Source Location Contest as well as the actual PMU data of ISO New England. The results validated the effectiveness and accuracy of the proposed method in the FOSL.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2014

Liquid contact resonance atomic force microscopy via experimental reconstruction of the hydrodynamic function

We present a method to correct for surface-coupled inertial and viscous fluid loading forces in contact resonance (CR) atomic force microscopy (AFM) experiments performed in liquid. Based on analytical hydrodynamic theory, the method relies on experimental measurements of the AFM cantilever's free resonance peaks near the sample surface. The free resonance frequencies and quality factors in both air and liquid allow reconstruction of a continuous hydrodynamic function that can be used to adjust the CR data in liquid. Validation experiments utilizing thermally excited free and in-contact spectra were performed to assess the accuracy of our approach. Results show that the method recovers the air frequency values within approximately 6%. Knowledge of fluid loading forces allows current CR analysis techniques formulated for use in air and vacuum environments to be applied to liquid environments. Our technique greatly extends the range of measurement environments available to CR-AFM.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Accessing crystal–crystal interaction forces with oriented nanocrystal atomic force microscopy probes

Biominerals serve as crucial structures of living systems and play an important role for biochemical processes. Understanding their crystallization mechanisms is therefore central to many areas of biology, biogeoscience and biochemistry. Some biominerals, such as bone and dentin, are hierarchical nanocomposite structures constructed by sequentially added individual oriented nanocrystals. The driving forces that enable this oriented assembly are still poorly understood, with advances in understanding limited in part by the availability of techniques that can precisely measure the delicate interactions between nanocrystals, as a function of their separation distance and mutual orientation. Here we provide a novel and comprehensive protocol for i.) fabricating oriented single nanocrystal atomic force microscopy (AFM) probes using focus ion beam (FIB) milling - probes that are capable of accessing the nanoscale forces between oriented single-crystal faces, and ii.) performing oriented nanocrystal interaction force measurements using dynamic force spectroscopy (DFS) and environmental transmission electron microscopy (ETEM)-AFM techniquqes. These methods have recently led to seminal breakthroughs in force quantification for understanding oriented aggregation at the nanoscale. First, we detail two FIB milling based methods to fabricate AFM nanocrystal probes. One method requires careful pre-coating with a protective layer to avoid FIB damage to the face of interest, which is later chemically removed, and the other entails removal of the FIB damage layer with in situ polishing. We illustrate how to fabricate oriented nanocrystal force probes using commercial bulk crystals or nano/micro-crystals of calcite, zinc oxide, and rutile; the methods are fully transferrable to the apatites comprising bone minerals. The typical protocol for fabricating one AFM crystal probe takes 2-3 h. Finally, we describe how to measure interaction forces between nanocrystals in solution conditions of interest by performing AFM based DFS, or in the controlled environment of ETEM, using the resulting oriented nanocrystal probes. In addition, we illustrate how to quantify the direction-specific interaction forces for a given pair of interacting oriented nanocrystal faces, and how to relate this information generally to understanding crystallization by particle attachment.

Zhang, Xin (ORCID:000000032000858X)↗

DOE OSTI2014

Resolving three-dimensional shape of sub-50 nm wide lines with nanometer-scale sensitivity using conventional optical microscopes

We experimentally demonstrate that the three-dimensional (3-D) shape variations of nanometer-scale objects can be resolved and measured with sub-nanometer scale sensitivity using conventional optical microscopes by analyzing 4-D optical data using the through-focus scanning optical microscopy (TSOM) method. These initial results show that TSOM-determined cross-sectional (3-D) shape differences of 30 nm–40 nm wide lines agree well with critical-dimension atomic force microscope measurements. The TSOM method showed a linewidth uncertainty of 1.22 nm (k = 2). Complex optical simulations are not needed for analysis using the TSOM method, making the process simple, economical, fast, and ideally suited for high volume nanomanufacturing process monitoring.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Pulsed laser generation of ultrasound in a metal plate between the melting and ablation thresholds

The generation of ultrasound in a metal plate exposed to nanosecond pulsed laser heating, sufficient to cause melting but not ablation, is treated. Consideration is given to the spatial and temporal profiles of the laser pulse, penetration of the laser beam into the sample, the evolution of the melt pool, and thermal conduction in the melt and surrounding solid. The excitation of the ultrasound takes place over a few nanoseconds, and occurs predominantly within the thermal diffusion length of a micron or so beneath the surface. Because of this, the output of the thermal simulations can be represented as axially symmetric transient radial and normal surface force distributions. The epicentral displacement response at the opposite surface to these forces is obtained by two methods, the one based on the elastodynamic Green’s functions for plate geometry determined by the Cagniard generalized ray method, and the other using a finite element numerical method. The two approaches are in very close agreement. Numerical simulations are reported of the epicentral displacement response of a 3.12mm thick tungsten plate irradiated with a 4 ns pulsed laser beam with Gaussian spatial profile, at intensities below and above the melt threshold. Comparison is made between results obtained using available temperature dependent thermophysical data, and room temperature materials constants except near the melting point.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Horizon radiation reaction forces

Using Effective Field Theory (EFT) methods, we compute the effects of horizon dissipation on the gravitational interactions of relativistic binary black hole systems. We assume that the dynamics is perturbative, i.e it admits an expansion in powers of Newton’s constant (post-Minkowskian, or PM, approximation). As applications, we compute corrections to the scattering angle in a black hole collision due to dissipative effects to leading PM order, as well as the post-Newtonian (PN) corrections to the equations of motion of binary black holes in non-relativistic orbits, which represents the leading order finite size effect in the equations of motion. The methods developed here are also applicable to the case of more general compact objects, eg. neutron stars, where the magnitude of the dissipative effects depends on non-gravitational physics (e.g, the equation of state for nuclear matter).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

FleCSPH - a parallel and distributed SPH implementation based on the FleCSI framework

FleCSPH is a multi-physics compact application that exercises FleCSI parallel data structures for tree-based particle methods. In particular, FleCSPH implements a smoothed-particle hydrodynamics (SPH) solver for the solution of Lagrangian problems in astrophysics and cosmology. FleCSPH includes support for gravitational forces using the fast multipole method (FMM).

Junghans, Christoph↗

DOE OSTI2017

FleCSPH - a parallel and distributed SPH implementation based on the FleCSI framework

Junghans, Christoph↗

DOE OSTI2025

Search for monopole-dipole interactions with atom interferometry

Light, weakly coupled bosonic particles such as axions can mediate long range monopole-dipole interactions between matter and spins. We propose a new experimental method to detect such a force exerted by the spin of electrons on a freely falling atom using atom interferometry. The intrinsic advantages of atom interferometry, such as the freely falling nature of the atom and the well-defined response of the atom to external magnetic fields, should enable the proposed method to overcome systematic effects induced by vibrations, magnetic fields, and gravity. This approach is most suited to probe forces with a range ≳ 10 cm. With current technology, our proposed setup could potentially extend probes of such forces by an order of magnitude beyond present laboratory limits.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗