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At least 163 records · Page 9

All sources NASA NTRS DOE OSTI

DOE OSTI2025

New electric force and charge exchange modules in discrete element model enables particle dynamics simulation in electric field

Discrete element modeling (DEM) is an important technique for particle dynamics simulation. The field of metal additive manufacturing often utilizes DEM to simulate the rheological behaviors of powder. Standard contact and short-range interactions are sufficient in most cases but insufficient to describe the particle dynamics with the influence of an electric field. Modeling such a system requires additional physics to describe the particle–field interactions. The relevant physics has been experimentally understood but is not yet available in DEM. Here, we develop a charge exchange and an electric force module. The electric force module governs particle response to the electric field, while the charge exchange module enables particles to acquire proper charge during contact with charged geometries. We validate the modules against analytical calculations and high-speed videos of electrostatic powder deposition experiments. Notably, the model struggles to capture the initial particle levitation. We later deploy a modified electric field, as supported by static electric field simulation, to better approximate the electric field penetration into the powder layer. This modification improves the model’s capability of simulating realistic particle levitation. The results highlight the challenges of modeling particle behaviors in the electric field while demonstrating the feasibility of obtaining quantitative results, which are difficult to measure experimentally.

charge exchange↗

DOE OSTI2020

Probing interfacial momentum closures in two-phase bubbly flow with machine learning-aided methods

Computational fluid dynamics (CFD) approach has already reached a high level of maturity for single-phase flows, however the development of closure models for two-phase flow requires additional attention. Multiphase CFD (M-CFD) methods resolve the conservation equations for mass, momentum and energy while differing in the approaches and strategies adopted in the physical closure models. The most widely adopted framework for M-CFD is the Eulerian-Eulerian two-fluid approach which assumes that all phases are co-existing inside each computational cell. For each fluid, the full set of conservation equations is solved; therefore, each fluid has a different velocity field. For adiabatic two-phase flow, the mechanisms of the interfacial momentum transfer are modeled by the interfacial forces representing different physical mechanisms. One of the crucial issues in the development and application of two-fluid model is the understanding of the interfacial momentum closures which determines the bubble distribution and migration behaviors. Dedicated experiments are performed to support the physical understanding and drive the closures’ development. However, limitations exist due to the uncertainties in the experimental measurement and the simplified analytical assumptions which have difficulties on representing the complex non-linear flow fields. In this paper, a data-driven approach, Feature Similarity Measurement (FSM), is developed and proposed to resolve the challenges of modeling the interfacial forces closures. Case study is performed with two-phase flow scenarios where the high-fidelity experimental data is available. Within the Eulerian-Eulerian two-fluid framework, only momentum equations for gas and liquid phases are solved and reduced-order interfacial momentum closures are aided with FSM. Predictions of void fraction and velocity fields are analyzed and demonstrate the potential of machine learning-driven interfacial forces closures.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Comparative Studies of the Structural and Transport Properties of Molten Salt FLiNaK Using the Machine-Learned Neural Network and Reparametrized Classical Forcefields

Despite surging interest in molten salt reactors and thermal storage systems, knowledge of the physicochemical properties of molten salts are still inadequate due to demanding experiments that require high temperature, impurity control, and corrosion mitigation. Therefore, the ability to predict these properties for molten salts from first-principles computations is urgently needed. Herein, we developed and compared a machine-learned neural network force field (NNFF) and a reparametrized rigid ion model (RIM) for a prototypical molten salt LiF–NaF–KF (FLiNaK). We found that NNFF was able to reproduce both the structural and transport properties of the molten salt with first-principles accuracy and classical-MD computational efficiency. Furthermore, the correlation between the local atomic structures and the dynamics was identified by comparing with RIMs, suggesting the significance of polarization of anions implicitly embedded in the NNFF. Furthermore, this work demonstrated a computational framework that can facilitate the screening of molten salts with different chemical compositions, impurities, and additives, and at different thermodynamic conditions suitable for the next-generation nuclear reactors and thermal energy storage facilities.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Understanding dynamic properties of materials using neutron spectroscopy and atomistic simulation

Recent developments in first-principles lattice dynamics and classical force field based molecular dynamics are revolutionising the field of neutron spectroscopy. Herein we present a short review of these methods, their critical role in the supporting of cutting-edge experiments, and how they are improved by matching experimental data. We begin with a brief overview of how lattice dynamics calculations can be compared to inelastic neutron scattering (INS) and molecular dynamics simulations to both INS and quasi-elastic neutron scattering (QENS). We then provide a series of exemplar applications where lattice dynamics and molecular dynamics have been used in conjunction with neutron spectroscopy to bring significant understanding to topical areas of materials science namely: (i) lattice dynamics and INS for the study of hybrid organic-inorganic perovskites (ii) lattice dynamics and INS for the study of flexible porous solids and (iii) molecular dynamics and QENS for probing molecular behaviour in zeolite catalysis. In all three cases, the understanding gained through the synergy of experiment and computation would have been significantly reduced using either in isolation. Finally, we consider the current state of the art, describing outstanding challenges and suggesting future directions in this exciting and fertile area of physical science.

36 MATERIALS SCIENCE↗

NASA NTRS1980

The configuration of dayside merging

The development of the geometry of interplanetary magnetic field lines of force merging with geomagnetic field lines at the dayside magnetopause is traced from Dungey's picture of merging at the subsolar point to a three-dimensional picture in which merging occurs along curved lines that emanate from the polar cusps. The new merging configuration is shown to be consistent with recent observations of flux transfer at the dayside magnetopause and of convection patterns at high-latitudes. In terms of a bimodal model of the magnetosphere incorporating the new merging configuration, it is estimated from observations that the contributions to convection from merging and viscous interaction are about equal. Theoretical constraints on the merging process are traced from the requirement of antiparallel fields, to various dependences of the merging rate upon the angle between the merging fields, to no dependence at all. The new merging configuration assumes the antiparallel orientation. It is suggested that some instability threshold acts to prevent merging that otherwise might occur continually for all other orientations.

Crooker, N. U.↗

NASA NTRS1990

Coaligned observations of solar magnetic fields at different heights: MSFC Center director's discretionary fund final report (Project No. 88-10)

The objective was to develop the capability for and coaligned observations of the structure and evolution of the Sun's magnetic field at two different heights in the solar atmosphere: the photosphere, which is the lowest region observable with optical telescopes; and the chromosphere, which lies just above the photosphere and is the region where the magnetic field dominates the gas motion so that a well-ordered structure governed by the field is observed. By obtaining this three-dimensional picture of the solar magnetic field, a better understanding can be developed of the magnetic forces that produce and control the dynamic, high-energy phenomena occurring in the solar atmosphere that can affect the entire heliosphere, including the terrestrial environment.

Hagyard, M. J.↗

NASA NTRS1992

Materials science research in microgravity

There are several important attributes of an extended duration microgravity environment that offer a new dimension in the control of the microstructure, processing, and properties of materials. First, when gravitational effects are minimized, buoyancy driven convection flows are also minimized. The flows due to density differences, brought about either by composition or temperature gradients will then be reduced or eliminated to permit a more precise control of the temperature and the composition of a melt which is critical in achieving high quality crystal growth of electronic materials or alloy structures. Secondly, body force effects such as sedimentation, hydrostatic pressure, and deformation are similarly reduced. These effects may interfere with attempts to produce uniformly dispersed or aligned second phases during melt solidification. Thirdly, operating in a microgravity environment will facilitate the containerless processing of melts to eliminate the limitations of containment for reactive melts. The noncontacting forces such as those developed from electromagnet, electrostatic, or acoustic fields can be used to position samples. With this mode of operation, contamination can be minimized to enable the study of reactive melts and to eliminate extraneous crystal nucleation so that novel crystalline structures and new glass compositions may be produced. In order to take advantage of the microgravity environment for materials research, it has become clear that reliable processing models based on a sound ground based experimental experience and an established thermophysical property data base are essential.

Perepezko, John H.↗

NASA NTRS2001

Modeling the Restraint of Liquid Jets by Surface Tension in Microgravity

An axisymmetric phase field model is developed and used to model surface tension forces on liquid jets in microgravity. The previous work in this area is reviewed and a baseline drop tower experiment selected 'for model comparison. A mathematical model is developed which includes a free surface. a symmetric centerline and wall boundaries with given contact angles. The model is solved numerically with a compact fourth order stencil on a equally spaced axisymmetric grid. After grid convergence studies, a grid is selected and all drop tower tests modeled. Agreement was assessed by comparing predicted and measured free surface rise. Trend wise agreement is good but agreement in magnitude is only fair. Suspected sources of disagreement are suspected to be lack of a turbulence model and the existence of slosh baffles in the experiment which were not included in the model.

Chato, David J.↗

NASA NTRS2004

Inducer Hydrodynamic Forces in a Cavitating Environment

Marshall Space Flight Center has developed and demonstrated a measurement device for sensing and resolving the hydrodynamic loads on fluid machinery. The device - a derivative of the six-component wind tunnel balance - senses the forces and moments on the rotating device through a weakened shaft section instrumented with a series of strain gauges. This rotating balance was designed to directly measure the steady and unsteady hydrodynamic loads on an inducer, thereby defining the amplitude and frequency content associated with operating in various cavitation modes. The rotating balance was calibrated statically using a dead-weight load system in order to generate the 6 x 12 calibration matrix later used to convert measured voltages to engineering units. Structural modeling suggested that the rotating assembly first bending mode would be significantly reduced with the balance s inclusion. This reduction in structural stiffness was later confirmed experimentally with a hammer-impact test. This effect, coupled with the relatively large damping associated with the rotating balance waterproofing material, limited the device s bandwidth to approximately 50 Hertz Other pre-test validations included sensing the test article rotating assembly built-in imbalance for two configurations and directly measuring the assembly mass and buoyancy while submerged under water. Both tests matched predictions and confirmed the device s sensitivity while stationary and rotating. The rotating balance was then demonstrated in a water test of a full-scale Space Shuttle Main Engine high-pressure liquid oxygen pump inducer. Experimental data was collected a scaled operating conditions at three flow coefficients across a range of cavitation numbers for the single inducer geometry and radial clearance. Two distinct cavitation modes were observed symmetric tip vortex cavitation and alternate-blade cavitation. Although previous experimental tests on the same inducer demonstrated two additional cavitation modes at lower inlet pressures, these conditions proved unreachable with the rotating balance installed due to the intense dynamic environment. The sensed radial load was less influenced by flow coefficient than by cavitation number or cavitation mode although the flow coefficient range was relatively narrow. Transition from symmetric tip vortex to alternate-blade cavitation corresponded to changes in both radial load magnitude and radial load orientation relative to the inducer. Sensed moments indicated that the effective load center moved downstream during this change in cavitation mode. An occurrence of "higher+rdex cavitation" was also detected in both the stationary pressures and the rotating balance data although the frequency of the phenomena was well above the reliable bandwidth of the rotating balance. In summary the experimental tests proved both the concept and device s capability despite the limitations and confirmed that hydrodynamically-induced forces and moments develop in response to the unbalanced pressure field, which is, in turn, a product of the cavitation environment.

Skelley, Stephen E.↗

NASA NTRS2005

Parametric Investigation of Liquid Jets in Low Gravity

An axisymmetric phase field model is developed and used to model surface tension forces on liquid jets in microgravity. The previous work in this area is reviewed and a baseline drop tower experiment selected for model comparison. This paper uses the model to parametrically investigate the influence of key parameters on the geysers formed by jets in microgravity. Investigation of the contact angle showed the expected trend of increasing contact angle increasing geyser height. Investigation of the tank radius showed some interesting effects and demonstrated the zone of free surface deformation is quite large. Variation of the surface tension with a laminar jet showed clearly the evolution of free surface shape with Weber number. It predicted a breakthrough Weber number of 1.

Chato, David J.↗

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 studied as DAC sorbent materials because of their structural and chemical diversity. Thermodynamic calculations using classical force fields are often used to screen MOFs for their performance in separations such as CO2 capture. Machine-learned force fields (MLFFs) can 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). These descriptions of forces and energies can be used to improve the accuracy of adsorption calculations. In this work, MLFF models were developed for MOFs to achieve DFT-level accuracy for the forces and energies associated with MOF flexibility and CO2 adsorption. 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 properties.

Findley, John↗

DOE OSTI2025

Reweighting configurations generated by transferable, machine learned models for protein sidechain backmapping

Multiscale modeling requires the linking of models at different levels of detail, with the goal of gaining accelerations from lower fidelity models while recovering fine details from higher resolution models. Communication across resolutions is particularly important in modeling soft matter, where tight couplings exist between molecular-level details and mesoscale structures. While multiscale modeling of biomolecules has become a critical component in exploring their structure and self-assembly, backmapping from coarse-grained to fine-grained, or atomistic, representations presents a challenge, despite recent advances through machine learning. A major hurdle, especially for strategies utilizing machine learning, is that backmappings can only approximately recover the atomistic ensemble of interest. We demonstrate conditions for which backmapped configurations may be reweighted to exactly recover the desired atomistic ensemble. By training separate decoding models for each sidechain type, we develop an algorithm based on normalizing flows and geometric algebra attention to autoregressively propose backmapped configurations for any protein sequence. Critical for reweighting with modern protein force fields, our trained models include all hydrogen atoms in the backmapping and make probabilities associated with atomistic configurations directly accessible. We also demonstrate, however, that reweighting is extremely challenging despite state-of-the-art performance on recently developed metrics and generation of configurations with low energies in atomistic protein force fields. Through detailed analysis of configurational weights, we show that machine-learned backmappings must not only generate configurations with reasonable energies, but also correctly assign relative probabilities under the generative model. These are broadly important considerations in generative modeling of atomistic molecular configurations.

Monroe, Jacob I. [Univ. of Arkansas, Fayetteville,↗

NASA NTRS2005

Simulation of Laser Cooling and Trapping in Engineering Applications

An advanced computer code is undergoing development for numerically simulating laser cooling and trapping of large numbers of atoms. The code is expected to be useful in practical engineering applications and to contribute to understanding of the roles that light, atomic collisions, background pressure, and numbers of particles play in experiments using laser-cooled and -trapped atoms. The code is based on semiclassical theories of the forces exerted on atoms by magnetic and optical fields. Whereas computer codes developed previously for the same purpose account for only a few physical mechanisms, this code incorporates many more physical mechanisms (including atomic collisions, sub-Doppler cooling mechanisms, Stark and Zeeman energy shifts, gravitation, and evanescent-wave phenomena) that affect laser-matter interactions and the cooling of atoms to submillikelvin temperatures. Moreover, whereas the prior codes can simulate the interactions of at most a few atoms with a resonant light field, the number of atoms that can be included in a simulation by the present code is limited only by computer memory. Hence, the present code represents more nearly completely the complex physics involved when using laser-cooled and -trapped atoms in engineering applications. Another advantage that the code incorporates is the possibility to analyze the interaction between cold atoms of different atomic number. Some properties that cold atoms of different atomic species have, like cross sections and the particular excited states they can occupy when interacting with each other and light fields, play important roles not yet completely understood in the new experiments that are under way in laboratories worldwide to form ultracold molecules. Other research efforts use cold atoms as holders of quantum information, and more recent developments in cavity quantum electrodynamics also use ultracold atoms to explore and expand new information-technology ideas. These experiments give a hint on the wide range of applications and technology developments that can be tackled using cold atoms and light fields. From more precise atomic clocks and gravity sensors to the development of quantum computers, there will be a need to completely understand the whole ensemble of physical mechanisms that play a role in the development of such technologies. The code also permits the study of the dynamic and steady-state operations of technologies that use cold atoms. The physical characteristics of lasers and fields can be time-controlled to give a realistic simulation of the processes involved such that the design process can determine the best control features to use. It is expected that with the features incorporated into the code it will become a tool for the useful application of ultracold atoms in engineering applications. Currently, the software is being used for the analysis and understanding of simple experiments using cold atoms, and for the design of a modular compact source of cold atoms to be used in future research and development projects. The results so far indicate that the code is a useful design instrument that shows good agreement with experimental measurements (see figure), and a Windows-based user-friendly interface is also under development.

Ramirez-Serrano, Jaime↗

NASA NTRS1986

Turbulent relaxation to a force-free field-reversed state

The evolution of nonequilibrium initial conditions of an incompressible magnetohydrodynamic Z pinch is described by a three-dimensional, pseudospectral numerical code. Magnetohydrodynamic turbulence develops in the resistive, nonviscous magnetofluid, resulting in the selective decay of the energy relative to the magnetic helicity, at Lundquist numbers of only a few hundred. An interior force-free region grows with time and achieves spontaneous reversal of the toroidal magnetic field at the wall, without the necessity of an external electric field.

Dahlburg, J. P.↗

NASA NTRS1988

Predicting the velocity and azimuth of fragments generated by the range destruction or random failure of rocket casings and tankage

A calculational method is described which provides a powerful tool for predicting solid rocket motor (SRM) casing and liquid rocket tankage fragmentation response. The approach properly partitions the available impulse to each major system-mass component. It uses the Pisces code developed by Physics International to couple the forces generated by an Eulerian-modeled gas flow field to a Lagrangian-modeled fuel and casing system. The details of the predictive analytical modeling process and the development of normalized relations for momentum partition as a function of SRM burn time and initial geometry are discussed. Methods for applying similar modeling techniques to liquid-tankage-overpressure failures are also discussed. Good agreement between predictions and observations are obtained for five specific events.

Eck, Marshall↗

NASA NTRS1975

EUV emission, filament activation and magnetic fields in a slow-rise flare

Results are reported for observations and analysis of synoptic data on a 1B flare that occurred on January 19, 1972. The observations include large-scale H-alpha movies of the flare and pre-flare developments, OSO-7 satellite data on soft X-ray and EUV developments, magnetograms, and hard X-ray observations. Theoretical force-free magnetic field configurations are compared with structures seen in the soft X-ray, EUV, and H-alpha images, and the evolution of the flare is described. The energy available for the flare is estimated from the change of magnetic field inferred from the H-alpha filtergrams and from force-free field calculations. It is suggested that the flare originated in a twisted filament where it was compressed by emerging fields, and it is shown that the flare started below the corona and appeared to derive its energy from the magnetic fields in or near the filament.

Rust, D. M.↗

NASA NTRS1975

Broadband noise generated by turbulent inflow to rotor or stator blades in an annular duct

The Green's function relating the radiated pressure field to the fluctuating forces on rotor or stator blades is developed in the presence of dissipation due to turbulent velocity fluctuations and sound speed fluctuations. The resonances in the output power spectrum which would occur at the cut-off frequencies in the absence of dissipation should be removed and smeared out by the incorporation of dissipation. Wave number dependence is developed for an effective eddy viscosity due to the aforementioned fluctuations in the background medium. The space-time correlation function for blade-normal velocity fluctuations on a single or on two different blades is developed in terms of the velocity correlation tensor for the inflow under the assumptions of isotropy and (Taylor) frozen behavior. The correlation function is then simplified under certain approximations and the behavior of the blade-force correlation function is inferred.

Lnae, F.↗

NASA NTRS1983

Development of a persistent chemical agent simulation system

A Persistent Chemical Agent Simulation System was developed (PCASS) to simulate, for force-on-force training exercises, the field environment produced by the presence of persistent chemical agents. Such a simulant system must satisfy several requirements to be of value as a training aid. Specifically, it must provide for realistic training which will generate competency in at least the following areas: (1) detection of the persistent agent presence; (2) proper use of protective equipment and procedures; (3) determination of the extent of contamination; and (4) decontamination of equipment and personnel.

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