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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 19 records
All sourcesNASA NTRSDOE 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 OSTI2021

Flow reduction of hydrocarbon liquid in silica nanochannel: Insight from many-body dissipative particle dynamics simulations

A modified many-body dissipative particle dynamics (mDPD) model recently developed for realistic mesoscale multiphase flow simulations is rigorously parameterized, calibrated, and applied for elucidating the flow mechanisms of hydrocarbon liquids (i.e., heptane in this work) in amorphous silica cylindrical nanochannels with inner diameters ranging from 4.5 to 22.5 nm. The simulation results suggest the presence of a strong threshold of pressure gradient under which heptane cannot be driven to flow. The threshold for the 4.5 nm diameter pore is 10 to 100 times as high as for the 9–22.5 nm diameter pore, highlighting a remarkable nanoconfinement effect. Fluid viscosity is found to exhibit a shear-thinning phenomenon with intensity to weaken with increasing channel diameter — a phenomenon not observed in nanochannel flow of liquid water and gas in literature. Most remarkably, the radial profiles of average longitudinal flow velocity fitted by the modified Hagen-Poiseuille equation showed a negative slip length (–2.5% to –0.5% relative to the diameter) and a reduction of apparent permeability by 16% to 23%. Furthermore, this finding suggests silica nanochannels tend to deter hydrocarbon flow, a phenomenon that is opposed to the flow enhancement reported in most of the prior nanochannel flow studies in literature.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Intermediate scattering functions of a rigid body monoclonal antibody protein in solution studied by dissipative particle dynamic simulation

In the past decade, there was increased research interest in studying internal motions of flexible proteins in solution using Neutron Spin Echo (NSE) as NSE can simultaneously probe the dynamics at the length and time scales comparable to protein domain motions. However, the collective intermediate scattering function (ISF) measured by NSE has the contributions from translational, rotational, and internal motions, which are rather complicated to be separated. Widely used NSE theories to interpret experimental data usually assume that the translational and rotational motions of a rigid particle are decoupled and independent to each other. To evaluate the accuracy of this approximation for monoclonal antibody (mAb) proteins in solution, dissipative particle dynamic computer simulation is used here to simulate a rigid-body mAb for up to about 200 ns. The total ISF together with the ISFs due to only the translational and rotational motions as well as their corresponding effective diffusion coefficients is calculated. The aforementioned approximation introduces appreciable errors to the calculated effective diffusion coefficients and the ISFs. For the effective diffusion coefficient, the error introduced by this approximation can be as large as about 10% even though the overall agreement is considered reasonable. Thus, we need to be cautious when interpreting the data with a small signal change. In addition, the accuracy of the calculated ISFs due to the finite computer simulation time is also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Computational multiphysics modeling of radioactive aerosol deposition in diverse human respiratory tract geometries

The evaluation of aerosol exposure relies on generic mathematical models that assume uniform particle deposition profiles over the human respiratory tract and do not account for subject-specific characteristics. Here we introduce a hybrid-automated computational workflow that generates personalized particle deposition profiles in 3D reconstructed human airways from computed tomography scans using Computational Fluid and Particle Dynamics simulations. This is the first large-scale study to consider realistic airways variability, where 380 lower and 40 upper human respiratory tract 3D geometries are reconstructed and parameterized. The data is clustered into nine groups using random forest regression. Computational fluid and particle dynamics simulations are conducted on these representative geometries using a realistic heavy-breathing respiratory cycle and radioactive iodine-131 as a source term. Monte Carlo radiation transport simulations are performed to obtain detailed energy deposition maps. Our findings emphasize the importance of personalized studies, as minor respiratory tract variations notably influence deposition patterns rather than global parameters of the lower airways, observing more than 30% variance in the mass deposition fraction.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
NASA NTRS2005

Discrete element simulations of gravitational volcanic deformation: Deformation structures and geometries - 1

We have carried out two-dimensional particle dynamics simulations of granular piles subject to frictional Coulomb failure criteria to gain a first-order understanding of different modes of gravitational deformation within volcanoes. Under uniform basal and internal strength conditions, granular piles grow self-similarly, developing distinctive stratigraphies, morphologies, and structures. Piles constructed upon cohesive substrates exhibit particle avalanching, forming outward dipping strata and angle of repose slopes. Systematic decreases in basal strength lead to progressively deeper and steeper internal detachment faults and slip along a basal decollement; landslide forms grade from shallow slumps to deep-seated landslide and, finally, to axial subsidence and outward flank displacements, or volcanic spreading. Surface slopes decrease and develop concave up morphologies with decreasing decollement strength; depositional layers tilt progressively inward. Spatial variations in basal strength cause lateral transitions in pile structure, stratigraphy, and morphology. This approximation of volcanoes as Coulomb granular piles reproduces the richness of deformational structures and surface morphologies in many volcanic settings. The gentle slopes of Hawaiian volcanoes and Olympus Mons on Mars suggest weak basal decollements that enable volcanic spreading. High-angle normal faults, favored above weak decollements, are interpreted in both settings and may explain catastrophic sector collapse in Hawaii and broad aureole deposits surrounding Olympus Mons. In contrast, steeper slopes and shallow detachment faults predominate in the Canary Islands, thought to lack a weak decollement, favoring smaller, more frequent slope failures than predicted for Hawaii. The numerical results provide a useful predictive tool for interpreting dynamic behavior and associated geologic hazards of active volcanoes.

Morgan, Julia K.↗
DOE OSTI2025

Assembly of small silica nanoparticles using lipid-tethered DNA ‘bonds’

Single-stranded DNA molecules modified with cholesterol functional groups are physically tethered to silica nanoparticles (diameter 25 nm) that are encapsulated in a lipid bilayer. Such tethering increases the azimuthal mobility of the DNA molecules across the nanoparticle surface and enables nonspecific bonding, eliminating the need for specialized surface chemistries (such as silane or thiol ligands). To induce assembly, double-stranded DNA ‘bridge’ molecules are then added with complementary nucleotides to the DNA ‘anchor’ molecules that are physically tethered to the lipids on the surface of the particles. Assembly is observed to occur at room temperature and without the need for temperature annealing. Using automated liquid handling tools, assemblies are created in high throughput and rapidly characterized using SAXS. It is determined that the relative concentration of DNA-to-silica and the ionic strength of the solution are important parameters that affect the resulting assembly. Analysis of SAXS data is performed using coarse-grained particle dynamics simulations. The results support the spontaneous formation of semi-crystalline particle assemblies by particle condensation, where the interparticle distance is tuned by the sequence of the DNA ‘bridge’ used to link the particles. Crystallinity analysis performed on the resulting simulations, optimized to match SAXS observations, suggest that particle clusters display increased crystallinity in the center of the clusters, but their maximum size remains relatively small (sub-micron) before settling occurs, which limits the extent of crystallization.

Chiang, Huat Thart [Univ. of Washington, Seattle, ↗
NASA NTRS1993

Probabilistic simulation of fragment dynamics and their surface impacts in the SSME turbopump

Numerical simulations are used to model the dynamics of solid fragments in the high pressure fuel turbopump of the space shuttle main engine (SSME HPFTP). The simulations are conducted in a probabilistic structure in order to simulate the variance in the geometrical configuration, material properties and initial conditions of the solid fragments. The results of the particle dynamics simulations are presented in the form of the probability of surface impacts, and probability distributions of the impacting velocity and impingement angle.

Hamed, A.↗
NASA NTRS1991

Probabilistic simulation of fragment dynamics and their surface impacts in the SSME turbopump

Numerical simulations are used to model the dynamics of solid fragments in the high-pressure fuel turbopump of the Space Shuttle Main Engine (SSME HPFTP). The simulations are conducted in a probabilistic structure in order to simulate the variance in the geometrical configuration, material properties and initial conditions of the solid fragments. The results of the particle dynamics simulations are presented in the form of the probability of surface impacts, and probability distributions of the impacting velocity and impingement angle.

Hamed, A.↗
DOE OSTI2021

Unifying disparate rate-dependent rheological regimes in non-Brownian suspensions

A typical dense non-Brownian particulate suspension exhibits shear thinning (decreasing viscosity) at low shear rate/stress followed by a Newtonian plateau (constant viscosity) at intermediate shear rate/stress values which transitions to shear thickening (increasing viscosity) beyond a critical shear rate/stress value and finally, undergoes a second shear thinning transition at extremely high shear rate/stress values. In this study, we unify and quantitatively reproduce all the disparate rate dependent regimes and the corresponding transitions for a dense non-Brownian suspension with increasing shear rate/stress. Here, we employ discrete particle dynamics simulations based on the proposed mechanism to elucidate its accuracy. We find that a competition between inter-particle interactions of hydrodynamic and non-hydrodynamic origins and the switching in the dominant stress scale with increasing the shear rate/stress lead to each of the above transitions. Inclusion of traditional hydrodynamic interactions, attractive/repulsive DLVO (Derjaguin and Landau, Verwey and Overbeek) interactions, the inter-particle contact interactions and a constant friction (or other constraint mechanism) reproduce the initial thinning as well as the shear thickening transition. However, to quantitatively capture the intermediate Newtonian plateau and the second shear thinning, an additional non-hydrodynamic interaction of non-DLVO origin and a decreasing coefficient of friction, respectively, are essential; thus, providing the first explanation for the presence of the intermediate Newtonian plateau along with reproducing the second shear thinning in a single framework. Expressions utilized for various interactions and friction are determined from experimental measurements and hence, result in an excellent quantitative agreement between the simulations and previous experiments.

42 ENGINEERING↗
DOE OSTI2020

Particlization in fluid dynamical simulations of heavy-ion collisions: The IS3D module

The IS3D particlization module simulates the emission of hadrons from heavy-ion collisions via Monte-Carlo sampling of the Cooper–Frye formula which converts fluid dynamical information into local phase-space distributions for hadrons. The code package includes multiple choices for the non-equilibrium correction to these distribution functions: the 14-moment approximation, first-order Chapman–Enskog expansion, and two types of modified equilibrium distributions. This makes it possible to explore to what extent heavy-ion experimental data are sensitive to different choices for δf n , presently the main source of theoretical uncertainty in the particlization stage. Here, we validate our particle sampler with a high degree of precision by generating several million hadron emission events from a longitudinally boost-invariant hypersurface and comparing the event-averaged particle spectra and space–time distributions to the Cooper–Frye formula.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2010

DEM Solutions Develops Answers to Modeling Lunar Dust and Regolith

With the proposed return to the Moon, scientists like NASA-KSC's Dr. Calle are concerned for a number of reasons. We will be staying longer on the planet's surface, future missions may include dust-raising activities, such as excavation and handling of lunar soil and rock, and we will be sending robotic instruments to do much of the work for us. Understanding more about the chemical and physical properties of lunar dust, how dust particles interact with each other and with equipment surfaces and the role of static electricity build-up on dust particles in the low-humidity lunar environment is imperative to the development of technologies for removing and preventing dust accumulation, and successfully handling lunar regolith. Dr. Calle is currently working on the problems of the electrostatic phenomena of granular and bulk materials as they apply to planetary surfaces, particularly to those of Mars and the Moon, and is heavily involved in developing instrumentation for future planetary missions. With this end in view, the NASA Kennedy Space Center's Innovative Partnerships Program Office partnered with OEM Solutions, Inc. OEM Solutions is a global leader in particle dynamics simulation software, providing custom solutions for use in tackling tough design and process problems related to bulk solids handling. Customers in industries such as pharmaceutical, chemical, mineral, and materials processing as well as oil and gas production, agricultural and construction, and geo-technical engineering use OEM Solutions' EDEM(TradeMark) software to improve the design and operation of their equipment while reducing development costs, time-to-market and operational risk. EDEM is the world's first general-purpose computer-aided engineering (CAE) tool to use state-of-the-art discrete element modeling technology for the simulation and analysis of particle handling and manufacturing operations. With EDEM you'can quickly and easily create a parameterized model of your granular solids system. Computer-aided design (CAD) models of real particles can be imported to obtain an accurate representation of their shape. EDEM(TradeMark) uses particle-scale behavior models to simulate bulk solids behavior. In addition to particle size and shape, the models can account for physical properties of particles along with interaction between particles and with equipment surfaces and surrounding media, as needed to define the physics of a particular process.

Dunn, Carol Anne↗
DOE OSTI2024

Characterization of partial wetting by CMAS droplets using multiphase many-body dissipative particle dynamics and data-driven discovery based on PINNs

The molten sand that is a mixture of calcia, magnesia, alumina and silicate, known as CMAS, is characterized by its high viscosity, density and surface tension. The unique properties of CMAS make it a challenging material to deal with in high-temperature applications, requiring innovative solutions and materials to prevent its buildup and damage to critical equipment. Here, we use multiphase many-body dissipative particle dynamics simulations to study the wetting dynamics of highly viscous molten CMAS droplets. The simulations are performed in three dimensions, with varying initial droplet sizes and equilibrium contact angles. We propose a parametric ordinary differential equation (ODE) that captures the spreading radius behaviour of the CMAS droplets. The ODE parameters are then identified based on the physics-informed neural network (PINN) framework. Subsequently, the closed-form dependency of parameter values found by the PINN on the initial radii and contact angles are given using symbolic regression. Finally, we employ Bayesian PINNs (B-PINNs) to assess and quantify the uncertainty associated with the discovered parameters. In brief, this study provides insight into spreading dynamics of CMAS droplets by fusing simple parametric ODE modelling and state-of-the-art machine-learning techniques.

Mechanics↗
DOE OSTI2021

Controlled Organization of Inorganic Materials Using Biological Molecules for Activating Therapeutic Functionalities

Precise control over the assembly of biocompatible three-dimensional (3D) nanostructures would allow for programmed interactions within the cellular environment. Nucleic acids can be used as programmable crosslinkers to direct the assembly of quantum dots (QDs) and tuned to demonstrate different interparticle binding strategies. In this work, morphologies of self-assembled QDs are evaluated via gel electrophoresis, transmission electron microscopy, small-angle X-ray scattering, and dissipative particle dynamics simulations, with all results being in good agreement. The controlled assembly of 3D QD organizations is demonstrated in cells via the colocalized emission of multiple assembled QDs, and their immunorecognition is assessed via enzyme-linked immunosorbent assays. RNA interference inducers are also embedded into the interparticle binding strategy to be released in human cells only upon QD assembly, which is demonstrated by specific gene silencing. The programmability and intracellular activity of QD assemblies offer a strategy for nucleic acids to imbue the structure and therapeutic function into the formation of complex networks of nanostructures, while the photoluminescent properties of the material allow for optical tracking in cells in vitro.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Calculating the space-charge-limited current density for nonplanar geometries by simulating the charge-free electric field

Calculating the space-charge-limited-current density (SCLCD) for a complicated diode geometry often requires computationally expensive particle-in-cell (PIC) codes. Here, this paper addresses this issue by using the charge-free electric field $E_0$ calculated using COMSOL Multiphysics to determine local and global SCLCD. The SCLCD obtained by using the surface average of $|E_0|^2$ on the cathode recovers theoretical results for one-dimensional (1D) planar, cylindrical, and tip-to-tip geometries in appropriate limits. We next compared tip-to-tip calculations with the SCLCD obtained using the PIC code Empire. The SCLCD calculated using COMSOL agreed well with Empire for flatter 1D tip-to-tip geometries and diverged with increasing sharpness. Physically, Empire predicts lower SCLCD than COMSOL because the electrons spread due to concentrated space-charge at the tip, whereas theory assumes that the electrons follow the charge-free electric field lines. We further assess the behavior of the SCLCD for tips protruding from the centers of flat, circular plates of various areas. Larger plate areas with constant tip size recover the 1D planar SCLCD globally and 1D tip-to-tip SCLCD locally, while reducing the difference between Empire and COMSOL calculations since larger plates capture more of the emitted electrons, reducing SCLCD suppression due to beam spreading. These results show that charge-free electric field simulations can be used to determine the SCLCD without needing to simulate particle dynamics in PIC.

Wright, Jack K. [Purdue Univ., West Lafayette, IN ↗
NASA NTRS2011

TPSAS-NF1676L-12354-DND

This work deals with performance properties of a dynamic traffic model, the Air Traffic Monotonic Lagrangian Grid (ATMLG), which can be used to evaluate new control strategies for conflict avoidance, separation assurance, and traffic management. The model is based on an algorithm and data structure called the Monotonic Lagrangian Grid (MLG), originally developed at NRL in the mid 1980s and since then used as an underpinning for various particle dynamics simulations. The MLG stores positions and other data needed to describe N moving objects, where N can be very large. The MLG algorithm involves sorting and ordering objects. A stationary grid is an alternative to the dynamic grid of MLG. Stationary grids can be attractive in that they do not require sorting. We investigate and report on the relative performances of air traffic simulations based on dynamic (MLG) and static (lat-long) grids.

C Kaplan↗
NASA NTRS2011

TPSAS-NF1676L-12301-DND

This work deals with performance properties of a dynamic traffic model, the Air Traffic Monotonic Lagrangian Grid (ATMLG), which can be used to evaluate new control strategies for conflict avoidance, separation assurance, and traffic management. The model is based on an algorithm and data structure called the Monotonic Lagrangian Grid (MLG), originally developed at NRL in the mid 1980s and since then used as an underpinning for various particle dynamics simulations. The MLG stores positions and other data needed to describe N moving objects, where N can be very large. The MLG algorithm involves sorting and ordering objects. A stationary grid is an alternative to the dynamic grid of MLG. Stationary grids can be attractive in that they do not require sorting. We investigate and report on the relative performances of air traffic simulations based on dynamic (MLG) and static (lat-long) grids.

Carolyn Kaplan↗