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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 91 records · Page 5

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DOE OSTI2026

High-Performance Semiempirical Excited-State Molecular Dynamics Powered by Graphics Processing Units

Here, this Letter introduces excited-state molecular dynamics in PYSEQM, a GPU-accelerated semiempirical quantum chemistry engine implemented in PyTorch. The new module enables Born–Oppenheimer molecular dynamics (BOMD) using configuration-interaction singles and random phase approximation for excited states, allowing long trajectories and large statistical ensembles to be simulated efficiently on a single GPU. We also implement an extended Lagrangian excited-state BOMD (XL-ESMD) scheme that propagates auxiliary electronic variables, enabling relaxed ground and excited-state convergence thresholds without compromising energy conservation. The excited-state BOMD implementation scales smoothly from small chromophores to a nearly 900-atom dendrimer (taking 6.5 s per MD step). PYSEQM also supports batched execution, allowing many geometries or trajectories to be evaluated in a single GPU launch, substantially increasing throughput and making ensemble-based protocols routine. As a demonstration, we compute absorption, emission, and infrared spectra from trajectories propagated on the ground and first excited states. The XL-ESMD scheme yields identical spectra at significantly lower computational cost, establishing the role of extended Lagrangian based dynamics for efficient excited-state BOMD simulations. Beyond raw performance, PYSEQM’s PyTorch foundation provides automatic differentiation for forces, efficient GPU batching, and seamless interfacing with machine learning models. These capabilities position PYSEQM as a practical platform for machine learning-augmented excited-state dynamics and lay the foundation for future data-driven nonadiabatic excited-state dynamics modeling of ultrafast spectroscopic probes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1971

Propellant thermal stratification

The term thermal stratification is used to express nonuniform heat distribution within the bulk propellant. The nonuniform distribution of heat results in significant temperature variations in booster propulsion propellants and causes an undesirable increase in the self-pressurization rate of cryogen storage systems. A semiempirical prediction method has been developed for high gravity environments and is adequate for design purposes; model accuracy is somewhat limited to similarity in tank geometries, and additional work is needed to extend the correlation range. Several low gravity environment models that cover a broad range of predicted results have been developed. There are no applicable data by which any of these models may be selected in preference over the others.

Winstead, T. W.↗

NASA NTRS1973

Review of drag measurements from flight tests of manned aircraft with comparisons to wind-tunnel predictions

In-flight studies of the overall and local components of drag of many types of aircraft were conducted. The primary goal of these studies was to evaluate wind-tunnel and semiempirical prediction methods. Some evaluations are presented in this paper which may be summarized by the following observations: Wind-tunnel predictions of overall vehicle drag can be accurately extrapolated to flight Reynolds numbers, provided that the base drag is removed and the boattail areas on the vehicle are small. The addition of ablated roughness to lifting body configurations causes larger losses in performance and stability than would be expected from the added friction drag due to the roughness. Successful measurements of skin friction have been made in flight to Mach numbers above 4. A reliable inflatable deceleration device was demonstrated in flight which effectively stabilizes and decelerates a lifting aircraft at supersonic speeds.

Pyle, J. S.↗

NASA NTRS1973

A comparison of the noise characteristics of full scale and model helicopter rotors

Full scale and model rotor noise results are compared in terms of the spectral content, the directivity patterns, and the dependence on tip speed and rotor thrust/pitch angle. Each of the three main noise sources (rotational, low-frequency broadband, and high-frequency broadband) are reviewed separately, and account is taken of the measurement angle relative to the rotor disc. Blade 'scaling' effects are discussed together with the agreement between existing theoretical and semiempirical prediction methods. It is shown that in general good agreement is obtained between the full scale and model rotors for the spectral content and the velocity and thrust dependencies, while the 'scaling' factors associated with the low-frequency broadband noise do not seem to be appropriate.

Leverton, J. W.↗

NASA NTRS1978

Flight-measured pressure characteristics of aft-facing steps in high Reynolds number flow at Mach numbers of 2.20, 2.50, and 2.80 and comparison with other data

The YF-12 airplane was studied to determine the pressure characteristics associated with an aft-facing step in high Reynolds number flow for nominal Mach numbers of 2.20, 2.50, and 2.80. Base pressure coefficients were obtained for three step heights. The surface static pressures ahead of and behind the step were measured for the no-step condition and for each of the step heights. A boundary layer rake was used to determine the local boundary layer conditions. The Reynolds number based on the length of flow ahead of the step was approximately 10 to the 8th power and the ratios of momentum thickness to step height ranged from 0.2 to 1.0. Base pressure coefficients were compared with other available data at similar Mach numbers and at ratios of momentum thickness to step height near 1.0. In addition, the data were compared with base pressure coefficients calculated by a semiempirical prediction method. The base pressure ratios are shown to be a function of Reynolds number based on momentum thickness. Profiles of the surface pressures ahead of and behind the step and the local boundary layer conditions are also presented.

Powers, S. G.↗

NASA NTRS1985

Lee-side flow over delta wings at supersonic speeds

An experimental investigation of the lee-side flow on sharp leading-edge delta wings at supersonic speeds has been conducted. Pressure data were obtained at Mach numbers from 1.5 to 2.8, and three types of flow-visualization data (oil-flow, tuft, and vapor-screen) were obtained at Mach numbers from 1.7 to 2.8 for wing leading-edge sweep angles from 52.5 deg to 75 deg. From the flow-visualization data, the lee-side flows were classified into seven distinct types and a chart was developed that defines the flow mechanism as a function of the conditions normal to the wing leading edge, specifically, angle of attack and Mach number. Pressure data obtained experimentally and by a semiempirical prediction method were employed to investigate the effects of angle of attack, leading-edge sweep, and Mach number on vortex strength and vortex position. In general, the predicted and measured values of vortex-induced normal force and vortex position obtained from experimental data have the same trends with angle of attack, Mach number, and leading-edge sweep; however, the vortex-induced normal force is underpredicted by 15 to 30 percent, and the vortex spanwise location is overpredicted by approximately 15 percent.

Miller, D. S.↗

NASA NTRS1958

The Turbulent Boundary Layer on a Rough Curvilinear Surface

A number of semiempirical approximate methods exist for determining the characteristics of the turbulent boundary layer on a curvilinear surface. At present, among these methods, the one proposed by L. G. Loitsianskii is given frequent practical application. This method is sufficiently effective and permits, in the case of wing profiles with technically smooth surfaces, calculating the basic characteristics of the boundary layer and the values of the overall drag with an accuracy which suffices for practical purposes. The idea of making use of the basic integral momentum equation ((d delta(sup xx))/dx) + ((V' delta(sup xx))/V) (2 + H) = (tau(sub 0))/(rho V(exp 2)) proves to be fruitful also for the solution of the problems in the determination of the characteristics of the turbulent boundary layer on a rough surface.

Droblenkov, V. F.↗

NASA NTRSDate not supplied

Three-Dimensional Nonequilibrium Boundary Layer Stability & Transition Analysis For Martian Entry

In this work, we apply the boundary layer stability code LASTRAC, modified to include chemical and thermal nonequilibrium capabilities, to a simulated test case based on literature, with three-dimensional effects. LASTRAC provides Parabolized Stability Equations (PSE)as well as Linear Stability Theory (LST) to predict the stability of a boundary layer and transition with semiempirical eN methods. Tests of the Mars Science Laboratory (MSL)indicated a range of laminar to transitional flow conditions. In order to reduce the weight of Thermal Protection Systems (TPS), reliable prediction of transition and an understanding of the environmental factors that contribute to transition are necessary. This work is a step towards addressing this need, including the effects of thermochemical nonequilibrium but neglecting radiation, ablation, and ionization effects. Our results indicate that an oblique first mode produces maximum N-Factors on the symmetry plane, however with N-Factors too small to explain transition. Although we are able to show nonequilibrium three-dimensional PSE results inCO2, further study with improved mean flow solutions, accounting for some of the uncertainties inherent in this analysis, or evaluation of alternative transition mechanisms is needed to explain transition in the wind tunnel cases examined here.

H L Kline↗

NASA NTRS1981

A vortex-filament and core model for wings with edge vortex separation

A method for predicting aerodynamic characteristics of slender wings with edge vortex separation was developed. Semiempirical but simple methods were used to determine the initial positions of the free sheet and vortex core. Comparison with available data indicates that: the present method is generally accurate in predicting the lift and induced drag coefficients but the predicted pitching moment is too positive; the spanwise lifting pressure distributions estimated by the one vortex core solution of the present method are significantly better than the results of Mehrotra's method relative to the pressure peak values for the flat delta; the two vortex core system applied to the double delta and strake wing produce overall aerodynamic characteristics which have good agreement with data except for the pitching moment; and the computer time for the present method is about two thirds of that of Mehrotra's method.

Pao, J. L.↗

NASA NTRS1993

HZEFRG1: An energy-dependent semiempirical nuclear fragmentation model

Methods for calculating cross sections for the breakup of high-energy heavy ions by the combined nuclear and coulomb fields of the interacting nuclei are presented. The nuclear breakup contributions are estimated with an abrasion-ablation model of heavy ion fragmentation that includes an energy-dependent, mean free path. The electromagnetic dissociation contributions arising from the interacting coulomb fields are estimated by using Weizsacker-Williams theory extended to include electric dipole and electric quadrupole contributions. The complete computer code that implements the model is included as an appendix. Extensive comparisons of cross section predictions with available experimental data are made.

Townsend, Lawrence W.↗

DOE OSTI2023

An efficient protocol for excited states of large biochromophores

Efficient energy transport in photosynthetic antenna is a long-standing source of inspiration for artificial light harvesting materials. However, characterizing the excited states of the constituent chromophores poses a considerable challenge to mainstream quantum chemical and semiempirical excited state methods due to their size and complexity and the accuracy required to describe small but functionally important changes in their properties. In this paper, we explore an alternative approach to calculating the excited states of large biochromophores, exemplified by a specific method for calculating the Q y transition of bacteriochlorophyll a, which we name Chl-xTB. Using a diagonally dominant approximation to the Casida equation and a bespoke parameterization scheme, Chl-xTB can match time-dependent density functional theory’s accuracy and semiempirical speed for calculating the potential energy surfaces and absorption spectra of chlorophylls. We demonstrate that Chl-xTB (and other prospective realizations of our protocol) can be integrated into multiscale models, including concurrent excitonic and point-charge embedding frameworks, enabling the analysis of biochromophore networks in a native environment. We exploit this capability to probe the low-frequency spectral densities of excitonic energies and interchromophore interactions in the light harvesting antenna protein LH2 (light harvesting complex 2). The impact of low-frequency protein motion on interchromophore coupling and exciton transport has routinely been ignored due to the prohibitive costs of including it in simulations. Our results provide a more rigorous basis for continued use of this approximation by demonstrating that exciton transition energies are unaffected by low-frequency vibrational coupling to exciton interaction energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Fast Correction of Errors in the DFT‐Calculated Energies of Gaseous Nitrogen‐Containing Species

Abstract Modeling adsorption phenomena on surfaces by DFT calculations often involves substantial errors, resulting in inaccurate predictions of catalytic activities. Such errors partly stem from the inaccurate description of the energetics of free molecules. Herein, we use a semiempirical group‐additivity method to correct the DFT‐calculated heats of formation of 106 carbon‐ and nitrogen‐containing gaseous compounds belonging to 15 different chemical families. PBE, PW91, RPBE and BEEF‐vdW initially yield mean absolute errors (MAEs) with respect to experiments in the range of 0.32–0.75 eV. After correcting the systematic errors, the overall MAEs decrease to ∼0.05 eV. Additionally, upon applying the corrections to three types of reaction enthalpies, the resulting MAEs are below 0.10 eV. These functional‐group corrections can be used in (electro)catalysis to correct the gas‐phase references necessary to evaluate equilibrium potentials and adsorption energies, predict error cancellation, and assess conflicting experimental data.

Urrego‐Ortiz, Ricardo↗

DOE OSTI2021

Atom Equivalent Energies for the Rapid Estimation of the Heat of Formation of Explosive Molecules from Density Functional Tight Binding Theory

Atom equivalent energies have been derived from which the gas-phase heat of formation of explosive molecules can be estimated from fast, semiempirical density functional tight binding total energy calculations. The root-mean-square deviation and maximum deviation of the heats of formation from the experimental values for the set of 45 energetic molecules compiled by Byrd and Rice [ J. Phys. Chem. A, 2006, 110, 1005–1013] are 10.4 and 25.5 kcal/mol, respectively, using 4 atom equivalent energies and 7.4 and 15.0 kcal/mol, respectively, using 7 atom equivalent energies. These errors are around a factor of 2–3 larger than those obtained from density functional theory calculations but are smaller than those obtained from other semiempirical electronic structure methods. Heats of formation calculated with density functional tight binding theory using the 4 and 7 atom equivalent energies, the Byrd and Rice scheme, and the atom pair contribution method for a new set of 531 energetic molecules that contain only carbon, hydrogen, nitrogen, and oxygen are provided.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Predictive Model of Charge Mobilities in Organic Semiconductor Small Molecules with Force-Matched Potentials

Charge mobility of crystalline organic semiconductors (OSC) is limited by local dynamic disorder. Recently, the charge mobility for several high mobility OSCs, including TIPS-pentacene, were accurately predicted from a density functional theory (DFT) simulation constrained by the crystal structure and the inelastic neutron scattering spectrum, which provide direct measures of the structure and the dynamic disorder in the length scale and energy range of interest. However, the computational expense required for calculating all of the atomic and molecular forces is prohibitive. In this work, we demonstrate the use of density functional tight binding (DFTB), a semiempirical quantum mechanical method that is 2 to 3 orders of magnitude more efficient than DFT. We show that force matching a many-body interaction potential to DFT derived forces yields highly accurate DFTB models capable of reproducing the low-frequency intricacies of experimental inelastic neutron scattering (INS) spectra and accurately predicting charge mobility. We subsequently predicted charge mobilities from our DFTB model of a number of previously unstudied structural analogues to TIPS-pentacene using dynamic disorder from DFTB and transient localization theory. The approach we establish here could provide a truly rapid simulation pathway for accurate materials properties prediction, in our vision applied to new OSCs with tailored properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

In-Silico Analysis of High Refractive Index Materials Through Principles of Materials Design

The intent of the paper is to use specific principles of Materials Design that were developed and applied in the electronics industry for enabling understanding and design of improved high refractive index materials. Further, by combining first-principle based ab-initio, semiempirical interatomic potential methods, and machine learning approaches in conjunction with experimental data, we identified specific determinants of high refractive index materials, which can be critically applied for informing materials design and accelerating discovery. Specifically, it was demonstrated that chalcogenides and perovskites as bulk materials can exhibit higher refractive indices with appropriate engineering of specific aspects of the materials.

36 MATERIALS SCIENCE↗

NASA NTRS1983

Interaction of metal ions and amino acids - Possible mechanisms for the adsorption of amino acids on homoionic smectite clays

A semiempirical molecular orbital method is used to characterize the binding of amino acids to hexahydrated Cu(2+) and Ni(2+), a process presumed to occur when they are adsorbed in the interlamellar space of homoionic smectite clays. Five alpha-amino acids, beta-alanine, and gamma-aminobutyric acid were used to investigate the metal ion and amino acid specificity in binding. It was assumed that the alpha, beta, and gamma-amino acids would bind as bidentate anionic ligands, forming either 1:1 or 1:2 six-coordinated five, six, and seven-membered-ring chelate complexes, respectively. Energies of complex formation, optimized geometries, and electron and spin distribution were determined; and steric constraints of binding of the amino acids to the ion-exchanged cations in the interlamellar spacing of a clay were examined. Results indicate that hexahydrated Cu(2+) forms more stable complexes than hexahydrated Ni(2+) with all the amino acids studied. However, among these amino acids, complex formation does not favor the adsorption of the biological subset. Calculated energetics of complex formation and steric constraints are shown to predict that 1:1 rather than 1:2 metal-amino acid complexes are generally favored in the clay.

Gupta, A.↗

NASA NTRS1993

Theoretical calculations on the electron absorption spectra of selected Polycyclic Aromatic Hydrocarbons (PAH) and derivatives

As a theoretical component of the joint effort with the laboratory of Dr. Lou Allamandola to search for potential candidates for interstellar organic carbon compound that are responsible for the visible diffuse interstellar absorption bands (DIB's), quantum mechanical calculations were performed on the electron absorption spectra of selected polycyclic aromatic hydrocarbons (PAH) and derivatives. In the completed project, 15 different species of naphthalene, its hydrogen abstraction and addition derivatives, and corresponding cations and anions were studied. Using semiempirical quantum mechanical method INDO/S, the ground electronic state of each species was evaluated with restricted Hartree-Fock scheme and limited configuration interaction. The lowest energy spin state for each species was used for electron absorption calculations. Results indicate that these calculations are accurate enough to reproduce the spectra of naphthalene cation and anion observed in neon matrix. The spectral pattern of the hydrogen abstraction and addition derivatives predicted based on these results indicate that the electron configuration of the pi orbitals of these species is the dominant determinant. A combined list of 19 absorptions calculated from 4500 A to 10,400 A were compiled and suggested as potential candidates that are relevant for the DIB's absorptions. Continued studies on pyrene and derivatives revealed the ground state symmetries and multiplicities of its neutral, anionic, and cationic species. Spectral calculations show that the cation (B(sub 3g)-2) and the anion (A(sub u)-2) are more likely to have low energy absorptions in the regions between 10 kK and 20 kK, similar to naphthalene. These absorptions, together with those to be determined from the hydrogen abstraction and addition derivatives of pyrene, can be used to provide additional candidates and suggest experimental work in the search for interstellar compounds that are responsible for DIB's.

Du, Ping↗

NASA NTRS1997

Degradation of Perfluorinated Ether Lubricants on Pure Aluminum Surfaces: Semiempirical Quantum Chemical Modeling

The AM1 semiempirical quantum chemical method was used to model the interaction of perfluoroethers with aluminum surfaces. Perfluorodimethoxymethane and perfluorodimethyl ether were studied interacting with aluminum surfaces, which were modeled by a five-atom cluster and a nine-atom cluster. Interactions were studied for edge (high index) sites and top (low index) sites of the clusters. Both dissociative binding and nondissociative binding were found, with dissociative binding being stronger. The two different ethers bound and dissociated on the clusters in different ways: perfluorodimethoxymethane through its oxygen atoms, but perfluorodimethyl ether through its fluorine atoms. The acetal linkage of perfluorodimeth-oxymethane was the key structural feature of this molecule in its binding and dissociation on the aluminum surface models. The high-index sites of the clusters caused the dissociation of both ethers. These results are consistent with the experimental observation that perfluorinated ethers decompose in contact with sputtered aluminum surfaces.

Slaby, Scott M.↗