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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

A methodology to model physical contact between structural components in NASTRAN

Two components of a structure which are located side by side, will come in contact by certain force and will transfer the compressive force along the contact area. If the force acts in the opposite direction, the elements will separate and no force will be transferred. If this contact is modeled, the load path will be correctly represented, and the load redistribution results in more realistic stresses in the structure. This is accomplished by using different sets of rigid elements for different loading conditions, or by creating multipoint constraint sets. Comparison of these two procedures is presented for a 4 panel unit (PU) stowage drawer installed in an experiment rack in the Spacelab Life Sciences (SLS-2) payload.

Prabhu, Annappa A.↗
NASA NTRS1991

Measurements of forces, moments, and pressures on a generic store separating from a box cavity at supersonic speeds

An experimental investigation was conducted to measure the forces, moments, and pressure distributions on the generic store separating from a rectangular box cavity contained in a flat plate surface at supersonic speeds. Pressure distributions inside the cavity and oil flow and vapor-screen photographs of the cavity flow field were also obtained. The measurements were obtained for the store separating from a flat plate surface, from two shallow cavities having length to depth ratios (L/h) of 16.778 and 12.073, and from a deep cavity having L/h = 6.730. Measurements for the shallow cavities were obtained both with and without rectangular doors attached to sides of the cavities. The tests were conducted at free stream Mach numbers of 1.69, 2.00 and 2.65 for a free stream Reynolds number per foot of 2 x 10(exp 6). Presented here are a discussion of the results, a complete tabulation of the pressure data, figures of both the pressure and force and moment data, and representative oil flow and vapor screen photographs.

Stallings, Robert L., Jr.↗
NASA NTRS1983

Coil planet centrifugation as a means for small particle separation

The coil planet centrifuge uses a centrifugal force field to provide separation of particles based on differences in sedimentation rates by flow through a rotating coiled tube. Three main separations are considered: (1) single phase fresh sheep and human erythrocytes, (2) single phase fixed heep and human erythrocytes, and (3) electrophoretically enhanced single phase fresh sheep and human erythrocytes.

Herrmann, F. T.↗
DOE OSTI2023

Computational Screening of Cationic Zeolites for n -Butane/Methane Separations Using Quantitatively Accurate First-Principles-Derived Force Fields

We developed force fields for linear alkanes in Na and Ca-exchanged zeolites based on periodic first-principles calculations with coupled cluster corrections. These force fields were validated by comparing the simulated adsorption properties with extensive experimental data. As an example of using these force fields, we screened silica and aluminosilicate zeolites for separation of n-butane/methane mixtures in several different separation processes. A key step in this screening was the use of an interpolation method to create accurate zeolite structures that take account of the lattice constant changes for different Si/Al ratios for a given zeolite topology. We focused on zeolite structures that have known synthesis routes, so the materials selected from our calculations can be tested experimentally. Several promising materials that show good separation performance were selected for more detailed simulations.

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

Layer-by-Layer Organic Solar Cells Enabled by 1,3,4-Selenadiazole-Containing Crystalline Small Molecule with Double-Fibril Network Morphology

A double-fibril network of the photoactive layer morphology is recognized as an ideal structure facilitating exciton diffusion and charge carrier transport for high-performance organic solar cells (OSCs). However, in the layer-by-layer processed OSCs (LbL-OSCs), polymer donors and small molecule acceptors (SMAs) are separately deposited, and it is challenging to realize a fibril network of pure SMAs with the absence of tight interchain entanglement as polymers. Here, in this work, crystalline small molecule donors (SMDs), named TDZ-3TR and SeDZ-3TR, were designed and introduced into the L8-BO acceptor solution, forcing the phase separation and molecular fibrilization. SeDZ-3TR showed higher crystallinity and lower miscibility with L8-BO acceptor than TDZ-3TR, enabling more driving force to favor the phase separation and better molecular fibrilization of L8-BO. On the other hand, two donor polymers of PM6 and D18 with different fibril widths and lengths were put together to optimize the fibril network of the donor layer. The simultaneously optimization of the acceptor and donor layers resulted in a more ideal double-fibril network of the photoactive layer and an impressive power conversion efficiency (PCE) of 19.38 % in LbL-OSCs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Machine-Learned Force Field Modeling of Metal Organic Frameworks for CO2 Direct Air Capture

To cope with legacy greenhouse gas emissions and to achieve net-zero emissions by 2050, the U.S. Department of Energy (DOE) is funding efforts to develop direct air capture (DAC), a method for removing CO2 directly from air. Metal organic frameworks (MOFs) have been well studied as DAC sorbent materials due to their tunable structural and compositional properties. Thermodynamic simulations using force fields are often used to provide predictions of a material’s performance in many separations. However, these force fields often make assumptions about bonds and the physics of the adsorption process. A new class of force fields called machine-learned force fields (MLFFs) use machine learning to form quantitative relationships between a material’s chemical structure and the forces and energies predicted by more accurate quantum mechanical calculations, such as dispersion-corrected density functional theory (DFT). In this work, models were developed to achieve DFT-level accuracy for the forces and energies associated with MOF flexibility and CO2 adsorption using MLFFs. These methods were parametrized based on thousands of DFT calculations of CO2 in flexible MOFs and used to predict MOF structural properties as well as CO2 adsorption in several MOFs.

Findley, John↗
NASA NTRS1986

A proposed experimental test to distinguish waves from 2-D turbulence

A theory of buoyancy range turbulence that leads to a unique scale, K sub B, that allows one to differentiate between waves and turbulence for the special case of theta = 0 (i.e., horizontally propagating waves) is discussed. The theory does not seem to lead to a practical empirical distinction for the general situation. This is due to the fact that, as theta is increased, one has the ever-increasing presence of BRT for longer wavelengths. The fact that the numerical values of epsilon prime are not yet available compounds the difficulty. In addition, it does not appear possible to encompass true 2-D turbulence in the theory. We are thus driven to a test which circumvents all these difficulties. A proposed test is based on the idea that waves are coherent and propagate, while in turbulence we have the opposite situation. In particular, the test is suggested by the following quotation from MULLER (1984), on the nature of such turbulence: The turbulence in each horizontal plane is independent from the turbulence in the other planes. If this statement were to be taken literally, it would imply that the temporal coherence between horizontal speeds, separated only in altitude, would be zero. Any vertical separation would be forced to take into account the effects of viscosity: that is to say, a specific finite vertical separation would be needed to destroy coherence. In order to estimate this distance, L, one can use L = C(v/S) (1/2) were v is the kinematic viscosity, S is the shear scale, and C is a constant of order unity.

Dewan, E. M.↗
NASA NTRSDate not supplied

A Flexible Multibody Framework for Space Launch System Liftoff with Umbilical Separations

ICPSU clearances to the lifting SLS vehicle were computed utilizing a coupled system nonlinear simulation approach in order to accurately capture the impact of system flexibilities, SLS forcing functions, pad separation (twang), ML dynamics and timings • i.e., integrate ICPSU model into a SLS nonlinear Coupled Loads Analysis (CLA) This required utilizing a flexible multibody framework for the CLA and the integration of large displacements/rotations capabilities into that CLA • Gantry rotation • Disconnect and retraction of flexible hoses

Arya Majed↗
DOE OSTI2019

Motion and Detachment Behaviors of Liquid Inclusion at Molten Steel–Slag Interfaces

The fundamental physics of particles adsorbed at the liquid interfaces has numerous applications in a wide field. In the current study, the motion and detachment behaviors of the liquid nonmetallic inclusion from molten steel–slag interfaces were theoretically studied by developing a force balance model. According to the model calculations, the thin-film drainage is the main stage of the inclusion separation. The capillary force is the main driving force of the inclusion rebounding at the drainage stage. The effect of triple interface among the steel, slag, and inclusion after the film rupture does not seem to be the main factor for the inclusion detachment. The current model can predict the critical inclusion size of the detachment. The vertical terminal velocities of the inclusion, inclusion size, and slag surface tension are the key factors of the detachment.

36 MATERIALS SCIENCE↗
NASA NTRS2011

Comparison of Adhesion and Retention Forces for Two Candidate Docking Seal Elastomers

To successfully mate two pressurized vehicles or structures in space, advanced seals are required at the interface to prevent the loss of breathable air to the vacuum of space. A critical part of the development testing of candidate seal designs was a verification of the integrity of the retaining mechanism that holds the silicone seal component to the structure. Failure to retain the elastomer seal during flight could liberate seal material in the event of high adhesive loads during undocking. This work presents an investigation of the force required to separate the elastomer from its metal counter-face surface during simulated undocking as well as a comparison to that force which was necessary to destructively remove the elastomer from its retaining device. Two silicone elastomers, Wacker 007-49524 and Esterline ELASA-401, were evaluated. During the course of the investigation, modifications were made to the retaining devices to determine if the modifications improved the force needed to destructively remove the seal. The tests were completed at the expected operating temperatures of -50, +23, and +75 C. Under the conditions investigated, the comparison indicated that the adhesion between the elastomer and the metal counter-face was significantly less than the force needed to forcibly remove the elastomer seal from its retainer, and no failure would be expected.

Hartzler, Brad D.↗
NASA NTRS2008

Constraint Force Equation Methodology for Modeling Multi-Body Stage Separation Dynamics

This paper discusses a generalized approach to the multi-body separation problems in a launch vehicle staging environment based on constraint force methodology and its implementation into the Program to Optimize Simulated Trajectories II (POST2), a widely used trajectory design and optimization tool. This development facilitates the inclusion of stage separation analysis into POST2 for seamless end-to-end simulations of launch vehicle trajectories, thus simplifying the overall implementation and providing a range of modeling and optimization capabilities that are standard features in POST2. Analysis and results are presented for two test cases that validate the constraint force equation methodology in a stand-alone mode and its implementation in POST2.

Toniolo, Matthew D.↗
DOE OSTI2025

Improved Treatment of 1–4 Interactions in Force Fields for Molecular Dynamics Simulations

Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled nonbonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield accurate torsional energy barriers, it often leads to inaccurate forces and erroneous geometries and creates an interdependence between dihedral terms and nonbonded interactions, complicating parametrization and reducing transferability. Here, in this paper, we demonstrate that 1-4 interactions can be accurately modeled using only bonded coupling terms, eliminating the need for arbitrarily scaled nonbonded interactions altogether. Furthermore, by leveraging the automated parametrization capabilities of the Q-Force toolkit, we efficiently determine the necessary coupling terms without the need for manual adjustment. Our approach is first validated on a range of small molecule systems, encompassing both flexible and rigid structures, and shows a significant improvement in force field accuracy, obtaining subkcal/mol mean absolute error for every molecule tested. We further extend the bonded-only model for 1-4 interactions to Amber ff14sb, CHARMM36, and OPLS-AA force fields to reproduce ab initio gas and implicit solvent ϕ,ψ surfaces of alanine dipeptide.

Abdullah, Aalim S. [University of California, Berk↗
NASA NTRS2011

Separation of Single-Walled Carbon Nanotubes with DEP-FFF

A process using a modified dielectrophoresis device separates single-walled carbon nanotubes (SWNTs) according to their polarizability in electric fields. This depends on the size and dielectric constant of individual nanotubes and easily separates metallic from semiconducting nanotubes. Separation by length has also been demonstrated. Partial separation (enrichment) according to bandgap (which is linked to polarizability) has also been shown and can be improved to full separation of individual types of semiconducting SWNTs with better control over operational parameters and the length of SWNT starting material. This process and device can be scaled affordably to generate useful amounts of semiconducting SWNTs for electronic device development and production. In this study, a flow injection dielectrophoresis technique was used with a modified dielectrophoresis device. The length, width, and height of the modified chamber were 28, 2.5, and 0.025 cm, respectively. On the bottom of the chamber, there are two arrays of 50-m-wide, 2-m-thick gold electrodes, which are connected to an AC voltage generator and are alternately arranged so that every electrode is adjacent to two electrodes of the opposite polar. There is an additional plate electrode on the top of the chamber that is negatively biased. During the experiment, a syringe pump constantly pumps in the mobile phase, 1-percent sodium dodecylbenzene sulfonate (SDBS) solution, into the chamber. The frequency and voltage are set to 1 MHz and 10 V peak-to-peak, respectively. About 150 micro-L of SWNTs in 1- percent SDBS decanted solution are injected to the mobile phase through a septum near the entrance of the chamber. The flow rate of the mobile phase is set to 0.02 cu cm/min. The injected SWNTs sample flows through the chamber before it is lead into a fluorescence flow-through cell and collected for further analysis. The flow-through cell has three windows, thus allowing the fluorometer to collect fluorescence spectrum and visible absorption spectrums simultaneously. Dielectrophoresis field-flow fractionation (DEP-FFF) generally depends on interaction of a sedimentation force and DEP force for particle separation, and SWNTs are neutrally buoyant in water. In this innovation, the third electrode was added to create a sedimentation force based on DC electrophoresis. This makes this particular device applicable to separations on any neutrally buoyant particles in solution and a more general process for a broad range of nanomaterials sorting and separations.

Schmidt, Howard K.↗
NASA NTRS2016

Development of Constraint Force Equation Methodology for Application to Multi-Body Dynamics Including Launch Vehicle Stage Seperation

The objective of this report is to develop and implement a physics based method for analysis and simulation of multi-body dynamics including launch vehicle stage separation. The constraint force equation (CFE) methodology discussed in this report provides such a framework for modeling constraint forces and moments acting at joints when the vehicles are still connected. Several stand-alone test cases involving various types of joints were developed to validate the CFE methodology. The results were compared with ADAMS(Registered Trademark) and Autolev, two different industry standard benchmark codes for multi-body dynamic analysis and simulations. However, these two codes are not designed for aerospace flight trajectory simulations. After this validation exercise, the CFE algorithm was implemented in Program to Optimize Simulated Trajectories II (POST2) to provide a capability to simulate end-to-end trajectories of launch vehicles including stage separation. The POST2/CFE methodology was applied to the STS-1 Space Shuttle solid rocket booster (SRB) separation and Hyper-X Research Vehicle (HXRV) separation from the Pegasus booster as a further test and validation for its application to launch vehicle stage separation problems. Finally, to demonstrate end-to-end simulation capability, POST2/CFE was applied to the ascent, orbit insertion, and booster return of a reusable two-stage-to-orbit (TSTO) vehicle concept. With these validation exercises, POST2/CFE software can be used for performing conceptual level end-to-end simulations, including launch vehicle stage separation, for problems similar to those discussed in this report.

Pamadi, Bandu N.↗
DOE OSTI2025

Charge Separation at Organic Interfaces with Near-Zero Energy Offset: A Step toward Designing Inorganic-like Organic Semiconductors

For organic semiconductors, it is often presumed that an energy level offset at the donor–acceptor (D-A) interface is required to provide the driving force for charge separation (CS). This energy level offset unavoidably leads to a voltage loss in organic photovoltaics. In this work, by using zinc phthalocyanine (ZnPc) and fluorinated zinc phthalocyanine (F 4 ZnPc) as a model D/A interface, we found that spontaneous CS, with an enthalpy increase of ∼0.3–0.4 eV, can occur even with an interfacial energy offset as small as ∼0.1 eV. This enthalpy-increase CS process is driven by entropy. The entropic driving force can be enhanced by two factors: (1) a point-like spatial contact between the delocalized electron and hole wave function in the charge transfer exciton; (2) a small band bending near the interface originating from long-range electrostatic interaction. Our work demonstrates that effective CS can occur at interfaces with a near-zero energy level offset, which means that the energy loss at the D/A interface can be avoided.

36 MATERIALS SCIENCE↗
NASA NTRS1983

Theoretical performance of a vortex generator type of cloud droplet sampler

One of the goals of the NASA global tropospheric research program is understanding the chemical processes which influence the chemistry of the natural troposphere. An important element of this program is the study of the role of heterogenous chemistry in global tropospheric chemical cycles. Any study of the part which clouds play in the chemistry of tropospheric trace constituents requires a determination of cloud water chemical composition. There exists, therefore, a need for highly efficient collector devices which can obtain unbiased samples of cloud water in sufficient quantities aboard an aircraft platform. A promising concept which could meet the dual requirements of accurate sampling and efficient collection of cloud water droplets in the vortex generator. This concept involves an inertial separator which uses the centrifugal force of a rotating airstream. The separator is built into a commercial device which has been used for many years as a dust separator for air breathing engines. Attention is given to the optimization of the sampler design.

Miller, I. M.↗
NASA NTRS1991

Viscous flow simulations of internal store carriage and separation

The internal carriage of stores by the military aircraft is an option for possible reductions in the aerodynamic drag and the observability. Trade studies of this option require considering the aircraft and the stores together. In an effort to develop a computational fluid dynamic (CFD) code for such studies, an investigation was conducted from 1986 to 1990. The study was divided into five building-block steps. First, a full Navier-Stokes code was developed to simulate the unsteady, three-dimensional cavity flow. As the second step, this code was then used to simulate the flows past various missile configurations at angles of attack up to 44 deg. The effects of incidence as well as the turbulence on the leeside flows were computationally captured. The objective of this study has involved the interference flows of rather complex configurations with multiple, joint or disjoint, components of nonsimilar geometries. Hence, a hybrid domain decomposition (HDD) method was developed as the third step of the investigation. The strengths of the multiblock, zonal, and overlapped grids were judiciously combined and employed for the present problem. In the fourth step, the interference flow past a missile near a flat-plate wing was simulated using the HDD method. Finally, the fifth step involved the simulation of the internal store carriage and separation. Four different cases for two different configurations were simulated. The computational results of all five steps were successfully compared with the available wind tunnel test data. The unsteady aerodynamic forces on the separating store were computationally predicted. The CFD code developed for this project is called Viscous Internal Store Carriage Code (VISCC).

Baysal, Oktay↗
NASA NTRS2019

Aerodynamic Characterization and Improved Testing Methods for the Space Launch System Liftoff and Transition Environment

Low-speed wind tunnel testing for the liftoff and transition environment of the Space Launch System (SLS) was recently completed in the NASA Langley Research Center 14- by 22-Foot Subsonic Tunnel using 1.75%-scale models of three SLS vehicle configurations. During the liftoff testing, the primary objective was to evaluate the aerodynamic forces and moments on the SLS launch vehicles, as the vehicle, launch tower, and mobile launch platform were subjected to ground winds from all directions at varying heights for the vehicle off the launch pad. Additionally, aerodynamic forces and moments were acquired for all three SLS vehicles during the transition phase from liftoff to ascent that covered a wide range of angles of attack and angles of side slip. Details of the experimental setup including improved testing methods and a stiffer sting-balance system based on lessons learned from previous test entries are presented. Also, a new force measurement technique was applied during the test where two subminiature six-component load cells were installed in each Solid Rocket Booster (SRB) to acquire forces and moments for each SRB separately from the full vehicle forces and moments measured by the main strain gauge balance. Finally, sample results from the experiment are presented including improved overall data coverage, evaluation of the new SRB data, and smoke flow visualization photos.

Chan, David T.↗