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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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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The GFDL‐CM4X Climate Model Hierarchy, Part I: Model Description and Thermal Properties

We present the GFDL‐CM4X (Geophysical Fluid Dynamics Laboratory Climate Model version 4X) coupled climate model hierarchy. The primary application for CM4X is to investigate ocean and sea ice physics as part of a realistic coupled Earth climate model. CM4X utilizes an updated MOM6 (Modular Ocean Model version 6) ocean physics package relative to CM4.0, and there are two members of the hierarchy: one that uses a horizontal grid spacing of 0.25° (referred to as CM4X‐p25) and the other that uses a grid 0.125° (CM4X‐p125). CM4X also refines its atmospheric grid from the nominally 100 km (cubed sphere C96) of CM4.0–50 km (C192). Finally, CM4X simplifies the land model to allow for a more focused study of the role of ocean changes to global mean climate. CM4X‐p125 reaches a global ocean area mean heat flux imbalance of -0.02 W m -2 within $\mathcal{O}$ (150) years in a pre‐industrial simulation, and retains that thermally equilibrated state over the subsequent centuries. This 1850 thermal equilibrium is characterized by roughly 400 ZJ less ocean heat than present‐day, which corresponds to estimates for anthropogenic ocean heat uptake between 1870 and present‐day. CM4X‐p25 approaches its thermal equilibrium only after more than 1000 years, at which time its ocean has roughly 1100 ZJ more heat than its early 21st century ocean initial state. Furthermore, the root‐mean‐square sea surface temperature bias for historical simulations is roughly 20% smaller in CM4X‐p125 relative to CM4X‐p25 (and CM4.0). We offer the mesoscale dominance hypothesis for why CM4X‐p125 shows such favorable thermal equilibration properties.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Ab initio quantum many-body description of superconducting trends in the cuprates

Using a systematic ab initio quantum many-body approach that goes beyond low-energy models, we directly compute the superconducting pairing order and estimate the pairing gap of several doped cuprate materials and structures within a purely electronic picture. We find that we can correctly capture two well-known trends: the pressure effect, where the pairing order and gap increase with intra-layer pressure, and the layer effect, where the pairing order and gap vary with the number of copper-oxygen layers. From these calculations, we observe that the strength of superexchange and the covalency at optimal doping are the best descriptors for these trends. Our microscopic analysis further identifies that strong short-range spin fluctuations and multi-orbital charge fluctuations drive the development of the pairing order. Our work illustrates the possibility of a material-specific ab initio understanding of unconventional high-temperature superconducting materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Importance of charge self-consistency in first-principles description of strongly correlated systems

First-principles approaches have been successful in solving many-body Hamiltonians for real materials to an extent when correlations are weak or moderate. As the electronic correlations become stronger often embedding methods based on first-principles approaches are used to better treat the correlations by solving a suitably chosen many-body Hamiltonian with a higher level theory. The success of such embedding theories, often referred to as second-principles, is commonly measured by the quality of self-energy Σ which is either a function of energy or momentum or both. However, Σ should, in principle, also modify the electronic eigenfunctions and thus change the real space charge distribution. While such practices are not prevalent, some works that use embedding techniques do take into account these effects. In such cases, choice of partitioning, of the parameters defining the correlated Hamiltonian, of double-counting corrections, and the adequacy of low-level Hamiltonian hosting the correlated subspace hinder a systematic and unambiguous understanding of such effects. Further, for a large variety of correlated systems, strong correlations are largely confined to the charge sector. Then an adequate nonlocal low-order theory is important, and the high-order local correlations embedding contributes become redundant. Here we study the impact of charge self-consistency within two example cases, TiSe 2 and CrBr 3 , and show how real space charge re-distribution due to correlation effects taken into account within a first-principles Green’s function-based many-body perturbative approach is key in driving qualitative changes to the final electronic structure of these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Real- and momentum-space description of the excitons in bulk and monolayer chromium tri-halides

Excitons with large binding energies ~2–3 eV in CrX 3 have been characterized as being localized (Frenkel) excitons that emerge from the atomic d – d transitions between the Cr-3d-t 2g and e g orbitals. The argument has gathered strength in recent years as the excitons in recently made monolayers are found at almost the same energies as the bulk. The Laporte rule, which restricts such parity forbidden atomic transitions, can relax if a symmetry-breaking mechanism is present. While what can be classified as a purely Frenkel exciton is a matter of definition, we show using an advanced first principles parameter-free approach that these excitons in CrX 3 , in both its bulk and monolayer variants, have band origin and it is the dp hybridization between Cr and X that primarily acts as the symmetry-breaking mechanism that relaxes the Laporte rule. We show that the character of these excitons is mostly determined by the Cr-d orbital manifold, nevertheless, the fractions of the spectral weight shared with the ligand halogen states increases as the dp hybridization enhances. The hybridization enhances as the halogen atom becomes heavier, bringing the X-p states closer to the Cr-d states in the sequence Cl → Br → I, with an attendant increase in exciton intensity and a decrease in binding energy. By applying a range of different kinds of perturbations that qualitatively mimics the effects originating from the missing vertex in self-energy, we show that moderate changes to the two-particle Hamiltonian that essentially modifies the Cr-d-X-p hybridization, can alter both the intensities and positions of the exciton peaks. A detailed analysis of several deep-lying excitons, with and without strain, elucidates the fact that the exciton is most Frenkel-like in CrCl 3 and CrBr 3 and acquires mixed Frenkel–Wannier character in CrI 3 , making the excitons in CrI 3 most susceptible to environmental screening and spin–orbit coupling.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Failure of molecular dynamics to provide appropriate structures for quantum mechanical description of the aqueous chloride ion charge-transfer-to-solvent ultraviolet spectrum

The lowest band in the charge-transfer-to-solvent ultraviolet absorption spectrum of aqueous chloride ion is studied by experiment and computation. Interestingly, the experiments indicate that at concentrations up to at least 0.25 M, where calculations indicate ion pairing to be significant, there is no notable effect of ionic strength on the spectrum. The experimental spectra are fitted to aid comparison with computations. Classical molecular dynamic simulations are carried out on dilute aqueous Cl - , Na + , and NaCl, producing radial distribution functions in reasonable agreement with experiment and, for NaCl, clear evidence of ion pairing. Clusters are extracted from the simulations for quantum mechanical excited state calculations. Accurate ab initio coupled-cluster benchmark calculations on a small number of representative clusters are carried out and used to identify and validate an efficient protocol based on time-dependent density functional theory. The latter is used to carry out quantum mechanical calculations on thousands of clusters. The resulting computed spectrum is in excellent agreement with experiment for the peak position, with little influence from ion pairing, but is in qualitative disagreement on the width, being only about half as wide. It is concluded that simulation by classical molecular dynamics fails to provide an adequate variety of structures to explain the experimental CTTS spectrum of aqueous Cl - .

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

Boundary layer description of directional polymer crystallisation

Nearly fifty years ago Lovinger and Gryte suggested that the directional crystallization of a polymer was analogous to the quiescent isothermal crystallization experiment but at a supercooling where the crystal growth velocity was equal to the velocity of the moving front. Our experiments showed that this equivalence holds in a detailed manner at low directional velocities. To understand the underlying physics of these situations, we modeled the motion of a crystallization front in a liquid where the left side boundary is suddenly lowered below the melting point (Stefan's problem) but with the modification that the crystallization kinetics follow a version of the Avrami model. Our numerical results surprisingly showed that the results of the polymer analog track with the Stefan results which were derived for a simple liquid that crystallizes completely at its melting point; in particular, the position of the crystal growth-front evolved with time exactly as in the Stefan problem. The numerical solution also showed that the temperature in the immediate vicinity of the growth-front decreased with increasing front velocity, which is in line with Lovinger and Gryte's ansatz. To provide a clear theoretical understanding of these numerical results we derive a boundary layer solution to the governing coupled differential equations of the polymer problem. The analytical results are in agreement with our observations from experiments and numerical computations but show that this equivalence between the small molecule and polymer analog only holds in the limit where the crystallization enthalpy is much larger than the rate at which heat is conducted away in the polymer. In particular, in the context of the temperature profile, the enthalpy generated by the crystallisation process which is spread out over a narrow spatial region can be approximated as a point source whose location and temperature correspond to the Lovinger–Gryte ansatz.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Description of quantum interference using mixed quantum/classical theory of inelastic scattering

Manifestation of the quantum interference effect in the oscillation of scattering cross section is explored using the N 2 + O system as a case study. Calculations are carried out for two electronic PESs of the system, for various initial rotational states of N 2 , in a broad range of N 2 + O collision energies and using three theoretical methods: two versions of the approximate mixed quantum/classical theory (MQCT and AT-MQCT) and the accurate full-quantum coupled-channel method (implemented in MOLSCAT). A good agreement between different methods is observed, especially at high energies. Elastic scattering cross-sections oscillate as a function of collision energy, which is the result of quantum interference. The effects of initial rotational excitation and of the PES properties are studied in detail. For the final (thermally averaged) cross sections, both MOLSCAT and MQCT calculations predict a rather regular pattern of quantum oscillations that persist through a broad range of collision energies and expand into the low-energy regime where quantum scattering resonances are common. The difference between cross sections predicted by MQCT and MOLSCAT decreases from ~8% at low energies to ~2% at high energies. Finally, experimental data available at high collision energies are well reproduced.

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

Description of the Fission Process: Nuclear Models for Fission Dynamics

Nuclear fission is the splitting of a heavy nucleus into two or more fragments, a process that releases a substantial amount of energy. It is ubiquitous in modern applications, critical for national security, energy generation and reactor safeguards. Fission also plays an important role in understanding the astrophysical formation of elements in the universe. Eighty years after the discovery of the fission process, its theoretical understanding from first principles remains a great challenge. In this paper, we present promising new approaches to make more accurate predictions of fission observables.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Net-particle number fluctuations in a hydrodynamic description of heavy-ion collisions

Utilizing viscous hydrodynamic simulations of heavy-ion collisions, we study the behavior of cumulants of (net-)(anti)proton number distributions at RHIC beam energy scan energies, incorporating non-critical contributions like baryon conservation and excluded volume. The experimental data on net-proton cumulants at √S NN > 20 GeV are consistent with simultaneous effects of global baryon conservation and repulsive interactions in baryon sector, whereas the data at lower collision energies show possible indications for sizable attractive interactions among baryons. We discuss the behavior of factorial cumulants in addition to the ordinary cumulants, and also address the quantitative difference between proton and baryon number cumulants.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

A description of structured waves in shock compressed particulate composites

Dynamic compression of composite materials is of scientific interest because the mechanical mismatch between internal phases challenges continuum theories. Typical assumptions about steady wave propagation and quasi-instantaneous state changes require reexamination along with the need for time-dependent models. To that end, data and models are presented here for the shock compression of an idealized particulate composite. To serve as a generic representative of this material class, a polymer matrix was filled with tungsten particles, ranging from 1 to 50 vol. %. This creates a simple microstructure containing randomly scattered particles with an extreme impedance mismatch to the binding matrix. These materials were parallel plate impact loaded by Al flyers traveling at 1.8–5.0 km/s. Velocimetry provided records of the equilibrium state and the compression wave structure for each case with trends quantified by an empirical fit. The same quantities were also studied as a function of the wave's propagation distance. A homogenized viscoelastic model then made it possible to progress from cataloging trends to making predictions. Starting from a Mie–Gruneisen equation of state, additional time varying terms were added to capture the transient response. After calibration, accurate predictions of the steady wave structure were possible.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Description of longitudinal space charge effects in beams and plasma through dielectric permittivity

We develop a universal framework which allows quickly solve a wide class of problems for longitudinal space charge effects in beams and plasmas in cylindrical geometry. We introduce the longitudinal dielectric permittivity for the beam of charged particles, which describes its collective space charge response. The analysis yields an effective plasma frequency, which depends on the transverse geometry of the system. This dielectric permittivity mirrors the dielectric permittivity of plasma and matches the one dimensional (1D) expression once the transverse size of the beam is large. Several particle species can be included as additive terms describing susceptibility of each specie. The developed approach allows to study stability criteria for collective beam-beam and beam-plasma instabilities for arbitrary transverse distributions in particle densities.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

A physics-informed deep learning description of Knudsen layer reactivity reduction

A physics-informed neural network (PINN) is used to evaluate the fast ion distribution in the hot spot of an inertial confinement fusion target. The use of tailored input and output layers to the neural network is shown to enable a PINN to learn the parametric solution to the Vlasov–Fokker–Planck equation in the absence of any synthetic or experimental data. As an explicit demonstration of the approach, the specific problem of Knudsen layer fusion yield reduction is treated. Here, the predictions from the Vlasov–Fokker–Planck PINN are used to provide a non-perturbative solution of the fast ion tail in the vicinity of the hot spot, thus allowing the spatial profile of the fusion reactivity to be evaluated for a range of collisionalities and hot spot conditions. Excellent agreement is found between the predictions of the Vlasov–Fokker–Planck PINN and the results from traditional numerical solvers with respect to both the energy and spatial distribution of fast ions and the fusion reactivity profile, demonstrating that the Vlasov–Fokker–Planck PINN provides an accurate and efficient means of determining the impact of Knudsen layer yield reduction across a broad range of plasma conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties

CNDOL is an a priori, approximate Fockian for molecular wave functions. In this study, we employ several modes of singly excited configuration interaction (CIS) to model molecular excitation properties by using four combinations of the one electron operator terms. Those options are compared to the experimental and theoretical data for a carefully selected set of molecules. The resulting excitons are represented by CIS wave functions that encompass all valence electrons in the system for each excited state energy. The Coulomb–exchange term associated to the calculated excitation energies is rationalized to evaluate theoretical exciton binding energies. This property is shown to be useful for discriminating the charge donation ability of molecular and supermolecular systems. Multielectronic 3D maps of exciton formal charges are showcased, demonstrating the applicability of these approximate wave functions for modeling properties of large molecules and clusters at nanoscales. This modeling proves useful in designing molecular photovoltaic devices. Our methodology holds potential applications in systematic evaluations of such systems and the development of fundamental artificial intelligence databases for predicting related properties.

Chemistry↗
DOE OSTI2025

Spatial description of dislocation nucleation in the shock response of single-crystal aluminum

Nonequilibrium molecular dynamics simulations of shock loaded single-crystal Al in the $\langle$100$\rangle$, $\langle$110$\rangle$, $\langle$111$\rangle$, and $\langle$123$\rangle$ orientations are conducted to study elastic and plastic shockwave formation and details associated with dislocation activity. A computer vision-based approach is implemented to capture the presence of dislocations and describe their spatial characteristics in the zone of nucleation behind the propagating shockwave. The methodology developed relies on the sequences of images extracted during shock loading that show dislocation activity within a cross section of the sample. Results reveal that the spacing between activated slip systems is orientation dependent and exhibits a modest reduction for the $\langle$100$\rangle$ and $\langle$111$\rangle$ orientations as shock pressure increases. Comparisons are made to existing theoretical models. Such relationships between shock pressure and dislocation activity, extracted from molecular dynamics simulations, can be used to inform higher length scale simulations or modeling of dislocation-based plasticity during shock.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A numerically exact description of ultrafast vibrational decoherence in vibration-coupled electron transfer

Broadband pump–probe spectroscopy has been widely used to measure vibrational decoherence associated with the reaction coordinate in photoinduced ultrafast vibration-coupled electron transfer (VCET) reactions. These experiments provide insight into the interplay of intramolecular coordinates along the reaction coordinate. However, a general theoretical foundation for analyzing, and even for explaining rigorously, these data is lacking. In this work, we study vibrational decoherence in a model VCET reaction using the nearly exact time-dependent density matrix renormalization group simulation method. We explore how analyzing the density matrix with quantum information measures can help elucidate the evolution of vibrational coherence in simulations of dynamics. We examine how vibrational coherence is affected by electron transfer on the timescale of approximately 100 femtoseconds. Our results suggest that electron transfer, in the nonadiabatic model, changes the vibrational equilibrium position abruptly—an example of a “quantum quench” event. This explains the concomitant vibrational decoherence. We find that abrupt vibrational decoherence can be mitigated by wavepacket motion occurring on the timescale of the electron transfer.

Science & Technology - Other Topics↗