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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

2023 SAGE-Camp Report

The 7 th Summer Physics Camp for Young Women was successfully held in person in 2023 from June 5 th to 16 th at the New Mexico School for the Arts in Santa Fe, NM at Hilo Intermediate School in Hawaii. This year’s camp was dedicated to the topic of Energy Security and was made possible thanks to the strong collaboration of Los Alamos, Sandia and Hawaii teams and the logistical and financial support of Los Alamos and Sandia National Laboratories, New Mexico Consortium, SAGE- Moore Foundation, LANL Foundation, ACS, IEE, APS four corners, N3B, Hawaii Museum of Science and Technology, New Mexico School for the Arts (NMSA) and Tech Source. The camp mobilized more than 120 volunteers who made the camp a success. The camp is free of charge to the students and included free lunch and snacks for the busy brains to have plenty of energy, also included all materials needed for the hands-on activities (like drone building, crystal structure, solar panels, wind turbine fabrication, soldering, coding etc) and also a stipend for students who attended for the full two weeks and for two educators and two student mentors in NM. The camp offered 32 high school students from New Mexico and 8 from Hawaii a unique opportunity to explore science topics and meet a broad range of role model professionals across STEM fields including astrophysics, cybersecurity, Energy fields, space science, engineering, biophysics, environmental science, robotics, computer science, nuclear engineering, radiological science, physics and chemistry. With nearly 120 volunteers who came mainly from Los Alamos National Laboratory (66%) and Sandia national laboratories (18%), two funded educators from NM, Dr. Weldon Beauchamp and Dr. Ellee Cook, and two educators from Hilo, Dr. Pascale Creek Pinner and LeAnn Ragasa, the camp was educationally sound and extremely varied. The collaboration with school educators is critical for the goal of this camp to not only impact students' lives but also improve STEM education in NM and Hawaii. The ultimate goal of the camp is to increase higher education aspirations of students, empower them to consider careers in STEM and learn more about the opportunities available to them in our local colleges and DOE National Laboratories. In addition, the camp also hired 2 past students as student mentors, Megan Odom and Elisea Jackson, who currently attend NMSA and were students at the camp in 2022 when it was virtual. The in-person camp which aims at empowering under-represented minorities in STEM in our community received more than 52 applications this year from all over NM and 8 applications from Hawaii. Our selection criteria are based on diversity, equity and inclusion, and students for whom the camp can be a life-changing opportunity are given a chance to attend the camp. During COVID, the camp was held virtually and gave the opportunity to students from remote areas in NM and Hawaii to attend from their homes. This year, fantastic families supported students everyday even when home was in remote areas in NM like Lea county, Sandoval county, Bernalillo or Mora county. The organizers hope next year they can offer a residential option for students from remote areas.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Understanding Strain and Failure of a Knot in Polyethylene Using Molecular Dynamics with Machine-Learned Potentials

A neural network potential (NNP) has been developed by fitting to ab initio electronic structure data on hydrocarbons and is used to study failure of linear and knotted polyethylene (PE) chains. A linear PE chain must be highly strained before breaking as the stress is equally distributed across the chain. In contrast, the stress in a PE chain with a 31 or overhand knot, accumulates at the knot’s entrance/exit. We find the strain energy is greatest when the bond length and angle are strained simultaneously, and that the knot weakens the chain by increasing the variance of the C–C–C angle, thereby allowing rupture at lower bond strains. Here, we extend our analysis to both 51 and 52 knots and find that both break at the entrance/exit of a loop. Notably, molecular scale PE knots exhibit many of the same characteristics as knots in a macroscopic rope, with stick–slip phenomena upon tightening and similar points of failure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A Comparison of Exact and Model Exchange–Correlation Potentials for Molecules

Accurate exchange–correlation (XC) potentials for three-dimensional systems–via solution of the inverse density functional theory (DFT) problem–are now available to test the quality of DFT approximations. Herein, the exact XC potential for seven molecules–dihydrogen at four different bond-lengths, lithium hydride, water, and ortho-benzyne–are computed from full configuration interaction reference densities. These are compared to model XC potentials from nonlocal (B3LYP, HSE06, SCAN0, and M08-HX) and semilocal/local (SCAN, PBE, and PW92) XC functionals. Whereas for most systems, relative errors in the ground-state densities are O(10 –3 –10 –2 ) , the model XC potentials have much higher errors of O(10 –1 –10 0 ) . Among the model XC functionals, SCAN0 offers the best agreement with the exact XC potential, underlining the significance of satisfying exact conditions as well as including nonlocal effects in XC functionals. This work indicates that tests against the exact XC potential will provide a promising new direction for building more accurate XC functionals for DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Curing the Divergence in Time-Dependent Density Functional Quadratic Response Theory

While time-dependent density functional theory has emerged as a method of choice for computing electronic spectra and response of molecules and materials, its reliability is hindered by the adiabatic approximation that is commonly made. In this work, we address one problematic aspect that arises from this approximation: an incorrect pole structure in the quadratic response function, leading to unphysical divergences in excited state-to-state transition probabilities and hyperpolarizabilties. We find the form of the exact quadratic response kernel and derive a practical and accurate approximation that cures the divergence. Here, we demonstrate our results on excited state-to-state transition probabilities of a model system and of the LiH molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Exact-Factorization-Based Surface Hopping without Velocity Adjustment

While surface hopping has emerged as a powerful method for simulating non-adiabatic dynamics in large molecules, the ad hoc nature of the necessary velocity adjustments and decoherence corrections in the algorithm somewhat reduces its reliability. Here we propose a new scheme that eliminates these aspects by combining the nuclear equation from the quantum-trajectory surface-hopping approach with the electronic equation derived from the exact-factorization approach. Furthermore, the resulting method, denoted QTSH-XF, yields a surface-hopping method on firmer ground than previous and is shown to successfully capture dynamics in Tully models and in a linear vibronic coupling model of the photoexcited uracil cation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Computational Screening of Supported Metal Oxide Nanoclusters for Methane Activation: Insights into Homolytic versus Heterolytic C–H Bond Dissociation

Since its discovery in zeolites, the [CuOCu] 2+ motif has played an important role in our understanding of selective methane activation over supported metal oxide nanoclusters. Although there are two known C-H bond dissoci-ation mechanisms, namely homolytic and heterolytic cleavage, most computational studies on optimizing metal oxide nanoclusters for improved methane activation reactivity have focused only on the homolytic mechanism. In this work, both mechanisms were examined for a set of 21 mixed metal oxide complexes of the form of [M 1 OM 2 ] 2+ (M 1 , M 2 = Mn, Fe, Co, Ni, Cu, Zn). Except for pure copper, heterolytic cleavage was found to be the dominant C-H bond activation pathway for all systems. Furthermore, mixed systems including [CuOMn] 2+ , [CuONi] 2+ , and [CuOZn] 2+ are predicted to possess similar methane activation activity as pure [CuOCu] 2+ . Furthermore, these results suggest that both homolytic and heterolytic mechanisms should be considered in computing methane activation energies on supported metal oxide nanoclusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

High-Level Reverse Intersystem Crossing and Molecular Rigidity Improve Spin Statistics for Triplet–Triplet Annihilation Upconversion

The structural factors affecting triplet−triplet annihilation (TTA) at the molecular level are not well-understood. Here, our steady-state photoluminescence and transient absorption results demonstrate that the spin statistical factor, η, decreases from 0.60 to 0.46 and 0.14 going from 9,10-diphenylanthracene (DPA) to the 1,5-DPA and 2,6-DPA isomers, respectively, during photon upconversion with a platinum octaethylporphyrin sensitizer. Density functional theory (DFT) shows that η depends on the energetics of hot triplet states and molecular rigidity. The significantly high conical intersection energy between the S 0 and T 1 states for 9,10-DPA gives its longer triplet lifetime. Time-dependent DFT calculations show that 9,10-DPA and 1,5-DPA can undergo high-level reverse intersystem crossing from their T 2 and T 3 states, respectively, to the bright S 1 state, increasing the limit of the spin statistical factor. Both factors ultimately serve to enhance the TTA efficiency. Furthermore, this work provides insight into designing molecules for efficient light-emitting and photon upconversion applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Quantum machine learning for chemistry and physics

Machine learning (ML) has emerged as a formidable force for identifying hidden but pertinent patterns within a given data set with the objective of subsequent generation of automated predictive behavior. In recent years, it is safe to conclude that ML and its close cousin, deep learning (DL), have ushered in unprecedented developments in all areas of physical sciences, especially chemistry. Not only classical variants of ML, even those trainable on near-term quantum hardwares have been developed with promising outcomes. Such algorithms have revolutionized materials design and performance of photovoltaics, electronic structure calculations of ground and excited states of correlated matter, computation of force-fields and potential energy surfaces informing chemical reaction dynamics, reactivity inspired rational strategies of drug designing and even classification of phases of matter with accurate identification of emergent criticality. In this review we shall explicate a subset of such topics and delineate the contributions made by both classical and quantum computing enhanced machine learning algorithms over the past few years. We shall not only present a brief overview of the well-known techniques but also highlight their learning strategies using statistical physical insight. The objective of the review is not only to foster exposition of the aforesaid techniques but also to empower and promote cross-pollination among future research in all areas of chemistry which can benefit from ML and in turn can potentially accelerate the growth of such algorithms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A Metastable CaSH 3 Phase Composed of HS Honeycomb Sheets that is Superconducting Under Pressure

Evolutionary searches have predicted a number of ternary Ca–S–H phases that could be synthesized at pressures of 100–300 GPa. P6 3 /mmc CaSH 2 , Pnma CaSH 2 , Cmc2 1 CaSH 6 , and I$\bar{4}$CaSH 20 were composed of a Ca–S lattice along with H 2 molecules coordinated in a “side-on” fashion to Ca. The H–H bond lengths in these semiconducting phases were elongated because of H 2 σ → Ca d donation, and Ca d → H 2 σ* back-donation, via a Kubas-like mechanism. P$\bar{6}$m2 CaSH 3 , consisting of two-dimensional HS and CaH 2 sheets, was metastable and metallic above 128 GPa. The presence of van Hove singularities increased its density of states at the Fermi level and concomitantly the superconducting critical temperature, which was estimated to be as high as ~100 K at 128 GPa. Furthermore, this work will inspire the search for superconductivity in materials based upon honeycomb HX (X = S, Se, Te) and MH 2 (M = Mg, Ca, Sr, Ba) layers under pressure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Entangled Photon Correlations Allow a Continuous-Wave Laser Diode to Measure Single-Photon, Time-Resolved Fluorescence

Fluorescence lifetime experiments are a standard approach for measuring excited state dynamics and local environment effects. Here, we show that entangled photon pairs produced from a continuous-wave (CW) laser diode can replicate pulsed laser experiments without phase modulation. As a proof of principle, picosecond fluorescence lifetimes of indocyanine green are measured in multiple environments. Here, the use of entangled photons has three unique advantages. First, low power CW laser diodes and entangled photon source design lead to straightforward on-chip integration for a direct path to distributable fluorescence lifetime measurements. Second, the entangled pair wavelength is easily tuned by temperature or electric field, allowing a single source to cover octave bandwidths. Third, femtosecond temporal resolutions can be reached without requiring major advances in source technology or external phase modulation. Entangled photons could therefore provide increased accessibility to time-resolved fluorescence while also opening new scientific avenues in photosensitive and inherently quantum systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Quantifying the Ligand-Induced Triplet Energy Transfer Barrier in a Quantum Dot-Based Upconversion System

During photon upconversion, quantum dots (QDs) transfer energy to molecules in solution through a long ligand shell. This insulating ligand shell imparts colloidal stability at the expense of efficient photosensitization. For the first time, we quantify the barrier these aliphatic ligands pose for triplet energy transfer in solution. Using transient absorption spectroscopy, we experimentally measure a small damping coefficient of 0.027 Å −1 for a ligand exceeding 10 carbons in length. The dynamic nature of ligands in solution lowers the barrier to charge or energy transfer compared to organic thin films. In addition, we show that surface ligands shorter than 8 carbons in length allow direct energy transfer from the QD, bypassing the need for a transmitter ligand to mediate energy transfer, leading to a 6.9% upconversion quantum yield compared with 0.01% for ligands with 18 carbons. Furthermore, this experimentally derived insight will enable the design of efficient QD-based photosensitizers for catalysis and energy conversion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A foundation model for atomistic materials chemistry

Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science. Over the last decade or so, machine-learned force fields have transformed atomistic modeling by enabling simulations of ab initio quality over unprecedented time and length scales. However, early machine-learning (ML) force fields have largely been limited by (i) the substantial computational and human effort required to develop and validate potentials for each particular system of interest and (ii) a general lack of transferability from one chemical system to the next. Here, we show that it is possible to create a general-purpose atomistic ML model, trained on a public dataset of moderate size, that is capable of running stable molecular dynamics for a wide range of molecules and materials. We demonstrate the power of the MACE-MP-0 model-and its qualitative and at times quantitative accuracy-on a diverse set of problems in the physical sciences, including properties of solids, liquids, gases, chemical reactions, interfaces, and even the dynamics of a small protein. The model can be applied out of the box as a starting or "foundation" model for any atomistic system of interest and, when desired, can be fine-tuned on just a handful of application-specific data points to reach ab initio accuracy. Establishing that a stable force-field model can cover almost all materials changes atomistic modeling in a fundamental way: experienced users obtain reliable results much faster, and beginners face a lower barrier to entry. Foundation models thus represent a step toward democratizing the revolution in atomic-scale modeling that has been brought about by ML force fields.

Batatia, Ilyes↗
DOE OSTI2024

Variance reduction via simultaneous importance sampling and control variates techniques using vegas

Monte Carlo (MC) integration is an important calculational technique in the physical sciences. Practical considerations require that the calculations are performed as accurately as possible for a given set of computational resources. To improve the accuracy of MC integration, a number of useful variance reduction algorithms have been developed, including importance sampling and control variates. In this work, we demonstrate how these two methods can be applied simultaneously, thus combining their benefits. We provide a python wrapper, named CoVVVR, which implements our approach in the VEGAS program. The improvements are quantified with several benchmark examples from the literature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Exact-Factorization-Based Surface Hopping for Multistate Dynamics

A surface-hopping algorithm recently derived from the exact factorization approach, SHXF, introduces an additional term in the electronic equation of surface hopping that couples electronic states through the quantum momentum. Furthermore, this term not only provides a first-principles description of decoherence, but here we show it is crucial to accurately capture nonadiabatic dynamics when more than two states are occupied at any given time. Using a vibronic coupling model of the uracil cation, we show that the lack of this term in traditional surface-hopping methods, including those with decoherence corrections, leads to failure to predict the dynamics through a three-state intersection, while SHXF performs similarly to the multiconfiguration time-dependent Hartree quantum dynamics benchmark.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Quantum Simulations of Vibrational Strong Coupling via Path Integrals

A quantum simulation of vibrational strong coupling (VSC) in the collective regime via thermostated ring-polymer molecular dynamics (TRPMD) is reported. For a collection of liquid-phase water molecules resonantly coupled to a single lossless cavity mode, the simulation shows that as compared with a fully classical calculation, the inclusion of nuclear and photonic quantum effects does not lead to a change in the Rabi splitting but does broaden polaritonic line widths roughly by a factor of 2. Moreover, under thermal equilibrium, both quantum and classical simulations predict that the static dielectric constant of liquid water is largely unchanged inside vs outside the cavity. Furthermore, this result disagrees with a recent experiment demonstrating that the static dielectric constant of liquid water can be resonantly enhanced under VSC, suggesting either limitations of our approach or perhaps other experimental factors that have not yet been explored.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Neutron Spin–Echo Studies of the Structural Relaxation of Network Liquid ZnCl 2 at the Structure Factor Primary Peak and Prepeak

Using neutron spin-echo spectroscopy, we studied the microscopic structural relaxation of a prototypical network ionic liquid ZnCl 2 at the structure factor primary peak and pre-peak. The results show that the relaxation at the primary peak is faster than the pre-peak and the activation energy is ≈33% higher. Stretched exponential relaxation is observed even at temperatures well above the melting point T m . Surprisingly, the stretching exponent shows a rapid increase upon cooling, especially at the primary peak, where it changes from stretched exponential to simple exponential on approaching T m . Furthermore, these results suggest that the appearance of glassy dynamics typical of the supercooled state even in the equilibrium liquid state of ZnCl 2 as well as the difference of activation energy at the two investigated length scales are related to the formation of network structure on cooling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Imaging velocity interferometer system for any reflector (VISAR) diagnostics for high energy density sciences

Two variants of optical imaging velocimetry, specifically the one-dimensional streaked line-imaging and the two-dimensional time-resolved area-imaging versions of the Velocity Interferometer System for Any Reflector (VISAR), have become important diagnostics in high energy density sciences, including inertial confinement fusion and dynamic compression of condensed matter. Here, we give a brief review of the historical development of these techniques, then describe the current implementations at major high energy density (HED) facilities worldwide, including the OMEGA Laser Facility and the National Ignition Facility. We illustrate the versatility and power of these techniques by reviewing diverse applications of imaging VISARs for gas-gun and laser-driven dynamic compression experiments for materials science, shock physics, condensed matter physics, chemical physics, plasma physics, planetary science and astronomy, as well as a broad range of HED experiments and laser-driven inertial confinement fusion research.

47 OTHER INSTRUMENTATION↗