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Results for “semiempirical methods”

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At least 109 records · Page 6

All sources NASA NTRS DOE OSTI

NASA NTRS1993

Theoretical Study of the Electronic Spectra of a Polycyclic Aromatic Hydrocarbon, Naphthalene, and its Derivatives

In order to preselect possible candidates for the origin of diffuse interstellar bands observed, semiempirical quantum mechanical method INDO/S was applied to the optical spectra of neutral, cationic, and anionic states of naphthalene and its hydrogen abstraction and addition derivatives. Comparison with experiment shows that the spectra of naphthalene and its ions were reliably predicted. The configuration interaction calculations with single-electron excitations provided reasonable excited state wavefunctions compared to ab initio calculations that included higher excitations. The degree of similarity of the predicted spectra of the hydrogen abstraction and derivatives to those of naphthalene and ions depends largely on the similarity of the it electron configurations. For the hydrogen addition derivatives, very little resemblance of the predicted spectra to naphthalene was found because of the disruption of the aromatic conjugation system. The relevance of these calculations to astrophysical issues is discussed within the context of these polycyclic aromatic hydrocarbon models. Comparing the calculated electronic energies to the Diffuse Interstellar Bands (DIBs), a list of possible candidates of naphthalene derivatives is established which provides selected candidates for a definitive test through laboratory studies.

Du, Ping↗

NASA NTRS1959

Determination of Static Strength and Creep Buckling of Unstiffened Circular Cylinders Subjected to Bending at Elevated Temperatures

A method based on a semiempirical procedure is presented for predicting static strength and creep buckling of unstiffened circular cylinders subjected to pure bending at elevated temperatures. The method is applicable to cylinders that are loaded into the inelastic stress range prior to buckling and fail in a local mode. The predicted bending moments associated with static strength and creep buckling are compared with experimental data (taken from NACA RM 57El7) obtained from tests at 500 F on 5052-0 aluminum-alloy cylinders with radius- thickness ratios ranging from 125 to 250.

Mathauser, Eldon E.↗

NASA NTRS1973

Method for estimating solubility parameter

Semiempirical correlations have been developed between solubility parameters and refractive indices for series of model hydrocarbon compounds and organic polymers. Measurement of intermolecular forces is useful for assessment of material compatibility, glass-transition temperature, and transport properties.

Lawson, D. D.↗

NASA NTRS2019

Dynamic Replanning of Low Noise Rotorcraft Operations

A new method for rapidly planning and dynamically replanning low noise rotorcraft flight operations is developed. A large database of rotorcraft maneuver segments is generated, and an acoustic cost is assigned to each segment by using a computationally efficient semiempirical rotorcraft noise modeling method that accurately models the changes in rotor noise caused by maneuvering flight. Combinatoric optimization techniques are then employed to combine these maneuver segments into a low noise optimal flight path. A simple heuristic for estimating the total acoustic cost required to reach the target location is developed and incorporated into the search algorithm, allowing the computation of low noise paths in seconds. A procedure for implementing an “anytime” version of the method is described, enabling feasible solutions to be dynamically replanned “on the fly”—i.e., in fractions of a second—and refined over time to a low noise optimal solution.

Greenwood, Eric↗

NASA NTRS1991

An assessment of current methods for drag-due-to-lift minimization at supersonic speeds

The estimation and minimization of drag-due-to-lift at supersonic speeds has been examined in this study. Correlations of theory with experimental data are used to assess the applicability and limitations of the linearized theory. The role of leading-edge thrust and the use of twist and camber to develop distributed thrust are also discussed. A semiempirical design and estimation method which takes into account the shortcomings of the linear theory is presented. The use of this method will allow the design of more nearly optimum lifting surfaces and provide an accurate prediction of their level of performance. A preliminary examination is made of the use of an Euler code for estimation of the aerodynamic characteristics of a twisted and cambered wing.

Mann, Michael J.↗

DOE OSTI2021

InteraChem: Virtual Reality Visualizer for Reactive Interactive Molecular Dynamics

Interactive molecular dynamics in virtual reality (IMD-VR) simulations provide a digital molecular playground for students as an alternative or complement to traditional molecular modeling kits or 2D illustrations. Previous IMD-VR studies have used molecular mechanics to enable simulations of macromolecules such as proteins and nanostructures for the classroom setting with considerable success. Here, we present the InteraChem molecular visualizer, intended for reactive IMD-VR simulation using semiempirical and ab initio methods. InteraChem visualizes not only the molecular geometry but also (1) isosurfaces such as molecular orbitals and electrostatic potentials and (2) two-dimensional graphs of time-varying simulation quantities such as kinetic/potential energy, internal coordinates, and user-applied force. Additionally, InteraChem employs speech recognition to facilitate user interaction and introduces a novel “atom happiness” visualization using emojis to indicate the energetic feasibility of a particular bonding arrangement. Furthermore, we include a set of accompanying exercises that we have used to teach chemical reactivity in small molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Pathways to fluorescence via restriction of intramolecular motion in substituted tetraphenylethylenes

The design of materials with enhanced luminescence properties is a fast-developing field due to the potential applicability of these materials as light-emitting diodes or for bioimaging. A transparent way to enhance the emission properties of interesting molecular candidates is blocking competing and unproductive non-radiative relaxation pathways by the restriction of intramolecular motions. Rationalized functionalization is an important possibility to achieve such restrictions. Using time-dependent density functional theory (TD-DFT) based on the ωB97XD functional and the semiempirical tight-binding method including long-range corrections (TD-LC-DFTB), this work investigates the effect of functionalization of the paradigmatic tetraphenylethylene (TPE) on achieving restricted access to conical intersections (RACI). Photodynamical surface hopping simulations have been performed on a larger set of compounds including TPE and ten functionalized TPE compounds. Functionalization has been achieved by means of electron-withdrawing groups, bulky groups which block the relaxation channels via steric hindrance and groups capable of forming strong hydrogen bonds, which restrict the motion via the formation of hydrogen bond channels. Most of the investigated functionalized TPE candidates show ultrafast deactivation to the ground state due to their still existing structural flexibility, but two examples, one containing –CN and –CF 3 groups and a second characterized by a network of hydrogen bonds, have been identified as interesting candidates for creating efficient luminescence properties in solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1979

Close-coupling calculations with an INDOX/1s static potential, semiclassical exchange, and a semi-empirical polarisation potential for electron-CO2 elastic scattering and rotational excitation

A semiempirical molecular-orbital method for modelling the effective potential for electron-molecule scattering is applied to elastic scattering and rotational excitation of CO2 at 20 eV impact energy. Agreement with experiment is reasonably good. The calculated rotationally summed integral cross section is 67.8 a sub 0 squared.

Onda, K.↗

DOE OSTI2022

Organic Photovoltaic Efficiency Predictor: Data-Driven Models for Non-Fullerene Acceptor Organic Solar Cells

In the design of organic solar cells, there has been a need for materials with high power conversion efficiencies. Scharber’s model is commonly used to predict efficiency; however, it exhibits poor performance with new non-fullerene acceptor (NFA) devices, since it was designed for fullerene-based devices. In this work, an empirical model is proposed that can be a more accurate alternative for NFA organic solar cells. Additionally, many screening studies use computationally expensive methods. A model based on using semiempirical simplified time-dependent density functional theory (sTD-DFT) as an alternative method can accelerate the calculations and yield a similar accuracy. The models presented in this paper, termed organic photovoltaic efficiency predictor (OPEP) models, have shown significantly lower errors than previous models, with OPEP/B3LYP yielding errors of 1.53% and OPEP/sTD- DFT of 1.55%. As a result, the proposed computational models can be used for the fast and accurate screening of new high-efficiency NFAs/donor pairs.

14 SOLAR ENERGY↗

NASA NTRS1989

First and second order convex approximation strategies in structural optimization

In this paper, various methods based on convex approximation schemes are discussed that have demonstrated strong potential for efficient solution of structural optimization problems. First, the convex linearization method (Conlin) is briefly described, as well as one of its recent generalizations, the method of moving asymptotes (MMA). Both Conlin and MMA can be interpreted as first-order convex approximation methods that attempt to estimate the curvature of the problem functions on the basis of semiempirical rules. Attention is next directed toward methods that use diagonal second derivatives in order to provide a sound basis for building up high-quality explicit approximations of the behavior constraints. In particular, it is shown how second-order information can be effectively used without demanding a prohibitive computational cost. Various first-order and second-order approaches are compared by applying them to simple problems that have a closed form solution.

Fleury, C.↗

NASA NTRS1983

Semiempirical Estimate of Aircraft Wing Weight

Computational method estimates weight of aircraft wings from theoretical relationships and empirical data. Permits comparison of alternative materials, methods of construction, and design philosophies. Method used to make tradeoffs in preliminary design phases on basis of simple input data and for more accurate calculations in later phases when more data are available.

York, P.↗

DOE OSTI2025

Computationally Guided and Experimentally Validated Design of Custom Chelators for Critical Mineral Recovery

Selective, high throughput separation of target critical metals from complex environments such as fly ash leachates and mining process streams presents a significant challenge for economical production. Custom chelators and sorbents are an attractive technology for selective metal extraction, however it can be difficult to predict their performance, and significant experimental efforts are often required to develop chelating technologies. Here, we present a computational strategy focused on modelling chelator-metal binding interactions and benchmark these results versus experimental data. A computational pipeline combining forcefield, semiempirical, and meta-GGA methods with a thermodynamic framework optimized for error cancellation has been developed to predict binding energies of chelator complexes towards critical mineral recovery applications. This approach, originally validated on [2.2.2] cryptates binding mono- and divalent cations, demonstrated robust predictive capabilities with an R2 of 0.850 against experimental aqueous binding energies. The workflow includes metadynamics for exploring high-dimensional potential energy surfaces and a cluster-continuum model for accurate yet computationally efficient solvation modeling. Error cancellation between solvation energies of free and chelator-coordinated ions enables faster convergence, even with finite cluster sizes. Initial studies on the cryptates revealed consistent metal-ligand coordination patterns, with systematic variations influenced by ion size and charge, highlighting key structural features linked to binding selectivity. Further studies of a proprietary chelator have resulted in identification of previously unreported selectivity towards economically significant metals, which in-house experiments have confirmed, demonstrating the feasibility of this approach. By applying this methodology to new chelators targeting critical minerals such as lithium, cobalt, nickel and other strategic metals, we aim to accelerate the discovery of next-generation chelators for efficient recovery, recycling, and separation processes. This computational framework serves as the backbone of a high-throughput design pipeline tailored for sustainable resource utilization and may be applied to a wide range of systems to meet experimental needs.

computational materials↗

NASA NTRS1975

A semiempirical model for atmospheric gamma rays from 0.3 to 10 MeV at a geomagnetic latitude of 40 deg

A model of atmospheric gamma rays based on the concept of source function is proposed for atmospheric depths from 0 to 500 g per sq cm and for an energy range of 0.3-10 MeV at a geomagnetic latitude of 40 deg. Since the source function is derived from measured fluxes, the proposed method is referred to as a semiempirical model. This model derives a source strength directly from measurements with an omnidirectional counter, thereby being an inverse of previous approaches. Source strengths are determined for 38 predicted atmospheric gamma ray lines and for 10 different energies in the continuum. Total and directional fluxes are calculated at two different atmospheric depths. The results are found to be consistent with other measurements and theoretical calculations.

Ling, J. C.↗

NASA NTRS1995

Semiempirical Analysis of Surface Alloy Formation

The BFS method for alloys is applied to the study of surface alloy formation. This method was previously used to examine the experimental STM observation of surface alloying of Au on Ni(110) for low Au coverages by means of a numerical simulation. In this work, we extend the study to include other cases of surface alloying for immiscible as well as miscible metals. All binary combinations of Ni, Au, Cu, and Al are considered and the simulation results are compared to experiment when data is available. The driving mechanisms of surface alloy formation are then discussed in terms of the BFS method and the available results.

Bozzolo, Guillermo↗

NASA NTRS1982

Successive smoothing algorithm for constructing the semiempirical model developed at ONERA to predict unsteady aerodynamic forces

Unsteady aerodynamic methods adopted for the study of aeroelasticity in helicopters are considered with focus on the development of a semiempirical model of unsteady aerodynamic forces acting on an oscillating profile at high incidence. The successive smoothing algorithm described leads to the model's coefficients in a very satisfactory manner.

Petot, D.↗

DOE OSTI2022

Data-driven approach to parameterize SCAN + U for an accurate description of 3 d transition metal oxide thermochemistry

Semilocal density-functional theory (DFT) methods exhibit significant errors for the phase diagrams of transition-metal oxides that are caused by an incorrect description of molecular oxygen and the large self-interaction error in materials with strongly localized electronic orbitals. Empirical and semiempirical corrections based on the DFT + U method can reduce these errors, but the parameterization and validation of the correction terms remains an on-going challenge. Here we develop a systematic methodology to determine the parameters and to statistically assess the results by considering interlinked thermochemical data across a set of transition metal compounds. We consider three interconnected levels of correction terms: (1) a constant oxygen binding correction, (2) Hubbard-U correction, and (3) DFT/DFT + U compatibility correction. The parameterization is expressed as a unified optimization problem. We demonstrate this approach for 3d transition metal oxides, considering a target set of binary and ternary oxides. With a total of 37 measured formation enthalpies taken from the literature, the dataset is augmented by the reaction energies of 1710 unique reactions that were derived from the formation energies by systematic enumeration. To ensure a balanced dataset across the available data, the reactions were grouped by their similarity using clustering and suitably weighted. The parameterization is validated using leave-one-out cross validation (CV), a standard technique for the validation of statistical models. We apply the methodology to the strongly constrained and appropriately normed (SCAN) density functional. Based on the CV score, the error of binary (ternary) oxide formation energies is reduced by 40% (75%) to 0.10 (0.03) eV/atom. A simplified correction scheme that does not involve SCAN/SCAN + U compatibility terms still achieves an error reduction of 30% (25%). The method and tools demonstrated here can be applied to other classes of materials or to parameterize the corrections to optimize DFT + U performance for other target physical properties.

36 MATERIALS SCIENCE↗

NASA NTRS1977

Measurement of far field combustion noise from a turbofan engine using coherence functions

Coherence measurements between fluctuating pressure in the combustor of a YF-102 turbofan engine and far-field acoustic pressure were made. The results indicated that a coherent relationship between the combustor pressure and far-field existed only at frequencies below 250 Hz, with the peak occurring near 125 Hz. The coherence functions and the far-field spectra were used to compute the combustor-associated far-field noise in terms of spectra, directivity, and acoustic power, over a range of engine operating conditions. The acoustic results so measured were compared with results obtained by conventional methods, as well as with various semiempirical predictions schemes. Examination of the directivity patterns indicated a peak in the combustion noise near 120 deg (relative to the inlet axis).

Karchmer, A. M.↗

NASA NTRS1977

Measurement of far field combustion noise from a turbofan engine using coherence functions

Karchmer, A. M.↗