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DOE OSTI2024

Exploring poly-crystallization in semiconductors through assumption-less growth simulations: CdTe/CdS case study

Crystal growth is a complex process with far-reaching implications for high-performance materials across various fields. Recent advancements in structural analysis methods such as polyhedral template matching, which allows semiconductor-specific analysis, coupled with simulation technology, have enabled the comprehensive study of crystallization dynamics in semiconductors. However, the exploration of polycrystalline semiconductors created with minimal external intervention of the crystallization processes is relatively uncharted in comparison with metals. In this study, we employ molecular dynamics to simulate the growth of polycrystalline CdTe/CdS with the assumptions of classical mechanics, a Stillinger–Weber potential, an amorphous substrate, and common vapor growth conditions to allow the polycrystalline structures to evolve naturally. Post-simulation, we identify and analyze impactful structures and events, comparing them to theory and experiment to gain insight into various modes of crystallization dynamics. Two research questions guided the study: (1) How realistic are assumption-less simulated polycrystalline semiconductor structures? (2) To what extent can the approach provide insight into crystallization? The simulations, performed with minimal external control, yield polycrystalline structures mirroring experimental findings. The analysis reveals key crystallization insights, such as the role of amorphous atoms in the transition from nucleation to grain growth and the transformative impact of single events, such as dislocations, on crystallization dynamics. The method paves the way for reproducing and analyzing realistic polycrystalline semiconductor structures with minimal simulation assumptions across various growth modes.

Abdullah, Sharmin↗

DOE OSTI2023

Near-surface damage and mixing in Si-Cl 2 -Ar atomic layer etching processes: Insights from molecular dynamics simulations

Silicon-chlorine-argon (Si-Cl 2 -Ar) atomic layer etching (ALE) is simulated using classical molecular dynamics (MD). The simulations provide a detailed view into the near-surface region during ALE processing. Bombardment of Ar + ions creates a mixed amorphous region that significantly differs from the picture of ideal ALE. There is also a significant change in the Si etch yield and the etch product distribution as a function of Ar + ion fluence. The Si etch yield is the highest at the beginning of the bombardment step but eventually decays to the physical sputtering yield. Atomic Cl and silicon chlorides are major etch products at the start of an ion bombardment step, but quickly decay. Atomic Si yields remain relatively constant as a function of Ar + ion fluence. As a result, a new schematic of Si-Cl 2 -Ar ALE is presented in order to emphasize the complex behavior observed in MD simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1963

Simulation of atmospheric drag

To accurately simulate the trajectory of an artificial satellite or space probe, the deceleration from atmospheric drag must be considered. In addition to the Earth, there is evidence that Mars, Venus and Jupiter have sufficiently dense atmospheres to affect the motion of a space vehicle. This paper discusses some problems involved in simulating planetary atmospheres themselves, and the results of making certain simplifying assumptions. The object of this report is to come up with a recommendation for a method of simulating atmospheric drag representing a complexity commensurate with the state of the art. It should be noted that the mission of ·the vehicle has to be considered. There are three missions in which atmospheric drag could play an important part. The first mission is a low eccentricity orbit about the Earth or another planet. The second mission is a planetary re-entry and .the third is a flyby orbit of the space vehicle. The three cases will be referred to as the "orbiting'", "reentry" and "fly -by" cases.

COMPUTER SIMULATION↗

NASA NTRS1997

Computations of Complex Three-Dimensional Turbulent Free Jets

Three-dimensional, incompressible turbulent jets with rectangular and elliptical cross-sections are simulated with a finite-difference numerical method. The full Navier- Stokes equations are solved at low Reynolds numbers, whereas at high Reynolds numbers filtered forms of the equations are solved along with a sub-grid scale model to approximate the effects of the unresolved scales. A 2-N storage, third-order Runge-Kutta scheme is used for temporary discretization and a fourth-order compact scheme is used for spatial discretization. Although such methods are widely used in the simulation of compressible flows, the lack of an evolution equation for pressure or density presents particular difficulty in incompressible flows. The pressure-velocity coupling must be established indirectly. It is achieved, in this study, through a Poisson equation which is solved by a compact scheme of the same order of accuracy. The numerical formulation is validated and the dispersion and dissipation errors are documented by the solution of a wide range of benchmark problems. Three-dimensional computations are performed for different inlet conditions which model the naturally developing and forced jets. The experimentally observed phenomenon of axis-switching is captured in the numerical simulation, and it is confirmed through flow visualization that this is based on self-induction of the vorticity field. Statistical quantities such as mean velocity, mean pressure, two-point velocity spatial correlations and Reynolds stresses are presented. Detailed budgets of the mean momentum and Reynolds stresses are presented. Detailed budgets of the mean momentum and Reynolds stress equations are presented to aid in the turbulence modeling of complex jets. Simulations of circular jets are used to quantify the effect of the non-uniform curvature of the non-circular jets.

Wilson, Robert V.↗

DOE OSTI2020

A matrix-free hyperviscosity formulation for high-order ALE hydrodynamics

The numerical approximation of compressible hydrodynamics is at the core of high-energy density (HED) multiphysics simulations as shocks are the driving force in experiments like inertial confinement fusion (ICF). In this work, we describe our extension of the hyperviscosity technique, originally developed for shock treatment in finite difference simulations, for use in arbitrarily high-order finite element methods for Lagrangian hydrodynamics. Hyperviscosity enables shock capturing while preserving the high-order properties of the underlying discretization away from the shock region. Specifically, we compute a high-order term based on a product of the mesh length scale to a high power scaled by a hyper-Laplacian operator applied to a scalar field. We then form the total artificial viscosity by taking a non-linear blend of this term and a traditional artificial viscosity term. We also present a matrix-free formulation for computing the finite element based hyper-Laplacian operator. Such matrix-free methods have superior performance characteristics compared to traditional full matrix assembly approaches and offer advantages for GPU based HPC hardware. We demonstrate the numerical convergence of our method and its application to complex, multi-material ALE simulations on high-order (curved) meshes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Programmable interactions and emergent geometry in an array of atom clouds

Interactions govern the flow of information and the formation of correlations between constituents of many-body quantum systems, dictating phases of matter found in nature and forms of entanglement generated in the laboratory. Typical interactions decay with distance and thus produce a network of connectivity governed by geometry—such as the crystalline structure of a material or the trapping sites of atoms in a quantum simulator. However, many envisioned applications in quantum simulation and computation require more complex coupling graphs including non-local interactions, which feature in models of information scrambling in black hole, and mappings of hard optimization problems onto frustrated classical magnets. Here we describe the realization of programmable non-local interactions in an array of atomic ensembles within an optical cavity, in which photons carry information between atomic spins. By programming the distance dependence of the interactions, we access effective geometries for which the dimensionality, topology and metric are entirely distinct from the physical geometry of the array. As examples, we engineer an antiferromagnetic triangular ladder, a Möbius strip with sign-changing interactions and a treelike geometry inspired by concepts of quantum gravity. The tree graph constitutes a toy model of holographic duality, in which the quantum system lies on the boundary of a higher-dimensional geometry that emerges from measured correlations. Overall, our work provides broader prospects for simulating frustrated magnets and topological phases, investigating quantum optimization paradigms and engineering entangled resource states for sensing and computation.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS2000

Filtering in Hybrid Dynamic Bayesian Networks

We implement a 2-time slice dynamic Bayesian network (2T-DBN) framework and make a 1-D state estimation simulation, an extension of the experiment in (v.d. Merwe et al., 2000) and compare different filtering techniques. Furthermore, we demonstrate experimentally that inference in a complex hybrid DBN is possible by simulating fault detection in a watertank system, an extension of the experiment in (Koller & Lerner, 2000) using a hybrid 2T-DBN. In both experiments, we perform approximate inference using standard filtering techniques, Monte Carlo methods and combinations of these. In the watertank simulation, we also demonstrate the use of 'non-strict' Rao-Blackwellisation. We show that the unscented Kalman filter (UKF) and UKF in a particle filtering framework outperform the generic particle filter, the extended Kalman filter (EKF) and EKF in a particle filtering framework with respect to accuracy in terms of estimation RMSE and sensitivity with respect to choice of network structure. Especially we demonstrate the superiority of UKF in a PF framework when our beliefs of how data was generated are wrong. Furthermore, we investigate the influence of data noise in the watertank simulation using UKF and PFUKD and show that the algorithms are more sensitive to changes in the measurement noise level that the process noise level. Theory and implementation is based on (v.d. Merwe et al., 2000).

Andersen, Morten Nonboe↗

NASA NTRS2012

Integration of Linear Dynamic Emission and Climate Models with Air Traffic Simulations

Future air traffic management systems are required to balance the conflicting objectives of maximizing safety and efficiency of traffic flows while minimizing the climate impact of aviation emissions and contrails. Integrating emission and climate models together with air traffic simulations improve the understanding of the complex interaction between the physical climate system, carbon and other greenhouse gas emissions and aviation activity. This paper integrates a national-level air traffic simulation and optimization capability with simple climate models and carbon cycle models, and climate metrics to assess the impact of aviation on climate. The capability can be used to make trade-offs between extra fuel cost and reduction in global surface temperature change. The parameters in the simulation can be used to evaluate the effect of various uncertainties in emission models and contrails and the impact of different decision horizons. Alternatively, the optimization results from the simulation can be used as inputs to other tools that monetize global climate impacts like the FAA s Aviation Environmental Portfolio Management Tool for Impacts.

Sridhar, Banavar↗

DOE OSTI2021

A Poisson equation method for prescribing fully developed non-Newtonian inlet conditions for computational fluid dynamics simulations in models of arbitrary cross-section

Prescribing inlet boundary conditions for computational fluid dynamics (CFD) simulations of internal flow in complex geometries such as anatomical vascular models is challenging. In the absence of patient-specific inlet velocity data, a common approach for long blood vessels is to assume that the inlet flow is fully developed. In vessels of irregular cross section, however, prescribing fully developed conditions is complicated due to the lack of a general closed-form analytical solution. In this study, we develop a simple Poisson equation method for prescribing fully developed inlet conditions for the flow of either Newtonian or non-Newtonian fluids in CFD models of arbitrary cross-section. We first derive the generalized Poisson equation for fully developed flow of a non-Newtonian fluid and we then develop and verify a methodology for numerically computing the solution on any planar boundary domain. In addition, we develop a simple extension of the method for prescribing a non-orthogonal inlet velocity that represents fully developed flow from an upstream tube that is connected to the CFD inlet at a non-orthogonal angle. This may be used to investigate a common source of uncertainty in CFD simulations of internal flow that is due to a lack of information concerning the exact streamwise flow direction at the inlets. Comparison to several Newtonian and non-Newtonian benchmark verification solutions shows the method to be extremely accurate. As a practical demonstration case, we use the method to prescribe fully developed conditions on multiple non-circular inlets for the non-Newtonian flow of blood in a patient-specific model of the inferior vena cava (IVC). Finally, we further demonstrate the utility of the method by performing a sensitivity study using the patient-specific IVC model, wherein we investigate the influence of inlet velocity flow direction on the non-Newtonian IVC hemodynamics. Given its simplicity and computational efficiency, the method is shown to be far superior to alternative approaches for prescribing fully developed inlet conditions in such complicated geometries. In conclusion, to facilitate the adoption of our Poisson equation method, we have distributed our OpenFOAM source code and the associated test cases from this study as open-source software.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2019

Towards Urban Air Mobility: NASA’s Quadcopter Air Taxi Concept

Urban Air Mobility (UAM) is envisioned to be the future air transportation system over populated areas, where everything from small package delivery drones to passenger-carrying air taxis are able to interact safely and efficiently. The capacity of multi-rotor vehicles to perform vertical takeoff and landing (VTOL), together with their great maneuverability, make them an excellent choice for UAM aircraft. The accurate prediction of multirotor vehicles performance and acoustics is very challenging due to the unsteady and complex flows, as well as the aerodynamic interactions. By running high-fidelity computational fluid dynamics simulations on NASA supercomputers, researchers model the complex aerodynamics of multi-rotor flows, getting us closer to making UAM a reality.

Ventura Diaz, Patricia↗

DOE OSTI2022

Correlated nanoelectronics and the second quantum revolution

The growing field of correlated nanoelectronics exists at the intersection of two established fields: correlated oxide electronics and semiconductor nanoelectronics. The development of quantum technologies that exploit quantum coherence and entanglement for the purposes of computation, simulation, and sensing will require complex material properties to be controlled at nanoscale dimensions. Heterostructures and nanostructures formed at the interface between LaAlO 3 and SrTiO 3 exhibit striking behavior that arises from the ability to program the conductive behavior at extreme nanoscale dimensions. The active electronic layer, SrTiO 3 , exhibits a wide range of gate-tunable phenomena such as ferroelectricity, ferroelasticity, magnetism, superconductivity, and spin–orbit coupling, all of which can be controlled at the nanoscale using two reversible methods: conductive atomic force microscope lithography and ultra-low-voltage electron beam lithography. Mesoscopic devices such as single-electron transistors and quasi-one-dimensional electron waveguides can be “sketched” using these techniques, and the properties of these devices differ significantly from those created from traditional semiconductors, such as Si or GaAs. The strongly correlated nature of the SrTiO 3 system is evident from superconducting behavior as well as a state in which electrons are paired outside the superconducting state. A highly exotic phase was discovered in which a degenerate quantum liquid is formed from bound states of n = 2, 3, 4, … electrons. Further development of correlated nanoelectronics based on the LaAlO 3 /SrTiO 3 system can potentially lead to a general platform for quantum simulation as well as a pathway for the development of highly entangled states of multiple photons.

36 MATERIALS SCIENCE↗

NASA NTRS1988

Applications of the Navier-Stokes equations to wings and complex configurations using a zonal approach

The simulation of a transonic viscous flow over a series of 3-D configurations, ranging from isolated wings to relatively complete aircraft, is presented. A fast, diagonalized Beam-Warming algorithm is used in conjunction with a zonal approach to solve the Euler/Navier-Stokes equations for these applications. The computer code, called Transonic Navier-Stokes, uses four zones for wing configurations and up to 19 zones for more complete aircraft configurations. For the inner zones adjacent to no-slip surfaces, the thin-layer Navier-Stokes equations are solved, while in the outer zones the Euler equations are solved. Numerical results are presented and compared with experiment (when available) for wing calculations and a more complete configuration based on the F-16A aircraft.

Flores, Jolen↗

NASA NTRS1992

Approaches to ionospheric modelling, simulation and prediction

The ionosphere is a complex, multispecies, anisotropic medium that exhibits a significant variation with time, space, season, solar cycle, and geomagnetic activity. In recent years, a wide range of models have been developed in an effort to describe ionospheric behavior. The modeling efforts include: (1) empirical models based on extensive worldwide data sets; (2) simple analytical models for a restricted number of ionospheric parameters; (3) comprehensive, 3D, time-dependent models that require supercomputers; (4) spherical harmonic models based on fits to output obtained from comprehensive numerical models; and (5) ionospheric models driven by real-time magnetospheric inputs. In an effort to achieve simplicity, some of the models have been restricted to certain altitude or latitude domains, while others have been restricted to certain ionospheric parameters, such as the F-region peak density, the auroral conductivity, and the plasma temperatures. The current status of the modeling efforts is reviewed.

Schunk, R. W.↗

NASA NTRS1987

The terminal area simulation system. Volume 2: Verification cases

The numerical simulation of five case studies are presented and are compared with available data in order to verify the three-dimensional version of the Terminal Area Simulation System (TASS). A spectrum of convective storm types are selected for the case studies. Included are: a High-Plains supercell hailstorm, a small and relatively short-lived High-Plains cumulonimbus, a convective storm which produced the 2 August 1985 DFW microburst, a South Florida convective complex, and a tornadic Oklahoma thunderstorm. For each of the cases the model results compared reasonably well with observed data. In the simulations of the supercell storms many of their characteristic features were modeled, such as the hook echo, BWER, mesocyclone, gust fronts, giant persistent updraft, wall cloud, flanking-line towers, anvil and radar reflectivity overhang, and rightward veering in the storm propagation. In the simulation of the tornadic storm a horseshoe-shaped updraft configuration and cyclic changes in storm intensity and structure were noted. The simulation of the DFW microburst agreed remarkably well with sparse observed data. The simulated outflow rapidly expanded in a nearly symmetrical pattern and was associated with a ringvortex. A South Florida convective complex was simulated and contained updrafts and downdrafts in the form of discrete bubbles. The numerical simulations, in all cases, always remained stable and bounded with no anomalous trends.

Proctor, F. H.↗

DOE OSTI2021

Multifidelity computing for coupling full and reduced order models

Hybrid physics-machine learning models are increasingly being used in simulations of transport processes. Many complex multiphysics systems relevant to scientific and engineering applications include multiple spatiotemporal scales and comprise a multifidelity problem sharing an interface between various formulations or heterogeneous computational entities. To this end, we present a robust hybrid analysis and modeling approach combining a physics-based full order model (FOM) and a data-driven reduced order model (ROM) to form the building blocks of an integrated approach among mixed fidelity descriptions toward predictive digital twin technologies. At the interface, we introduce a long short-term memory network to bridge these high and low-fidelity models in various forms of interfacial error correction or prolongation. The proposed interface learning approaches are tested as a new way to address ROM-FOM coupling problems solving nonlinear advection-diffusion flow situations with a bifidelity setup that captures the essence of a broad class of transport processes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Structures of the TMC-1 complex illuminate mechanosensory transduction

The initial step in the sensory transduction pathway underpinning hearing and balance in mammals involves the conversion of force into the gating of a mechanosensory transduction channel1. Despite the profound socioeconomic impacts of hearing disorders and the fundamental biological significance of understanding mechanosensory transduction, the composition, structure and mechanism of the mechanosensory transduction complex have remained poorly characterized. Here we report the single-particle cryo-electron microscopy structure of the native transmembrane channel-like protein 1 (TMC-1) mechanosensory transduction complex isolated from Caenorhabditis elegans. The two-fold symmetric complex is composed of two copies each of the pore-forming TMC-1 subunit, the calcium-binding protein CALM-1 and the transmembrane inner ear protein TMIE. CALM-1 makes extensive contacts with the cytoplasmic face of the TMC-1 subunits, whereas the single-pass TMIE subunits reside on the periphery of the complex, poised like the handles of an accordion. A subset of complexes additionally includes a single arrestin-like protein, arrestin domain protein (ARRD-6), bound to a CALM-1 subunit. Single-particle reconstructions and molecular dynamics simulations show how the mechanosensory transduction complex deforms the membrane bilayer and suggest crucial roles for lipid–protein interactions in the mechanism by which mechanical force is transduced to ion channel gating.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Challenges of conventional iterative all-atom and coarse-grained multiscale molecular dynamics

In this work, we evaluate the biomolecular dynamics behaviors when conventionally iterating between all-atom (AA) and coarse-grained (CG) molecular dynamics (MD) simulations over multiple cycles. We implemented the workflow to iterate between AA and CG in OpenMM, namely the iterative multiscale MD (iMMD) simulation workflow. In particular, we aim to identify practical applications for iterating between AA and CG simulations in a conventional manner without any constraints or model modifications. We evaluate the iMMD workflow on four representative systems, spanning folding of two soluble proteins and protein-protein as well as protein-lipid interactions of two membrane proteins. We observe that iteration between AA and CG representations could help the soluble proteins exit undesirable metastable states to fold, resulting from random protein structural distortions due to cycling. Consequently, the most reliable use of iterative AA and CG simulations appears to be to accelerating complex lipid mixing for membrane-bound protein systems rather than sampling protein conformational space. Our work explores the practical usages and limitations for iterative AA and CG simulations using readily available AA and CG force fields. The evaluated iMMD workflow in OpenMM is made available at https://github.com/lanl/iMMD.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2006

Standard Lunar Regolith Simulants for Space Resource Utilization Technologies Development: Effects of Materials Choices

As NASA turns its exploration ambitions towards the Moon once again, the research and development of new technologies for lunar operations face the challenge of meeting the milestones of a fastpace schedule, reminiscent of the 1960's Apollo program. While the lunar samples returned by the Apollo and Luna missions have revealed much about the Moon, these priceless materials exist in too scarce quantities to be used for technology development and testing. The need for mineral materials chosen to simulate the characteristics of lunar regoliths is a pressing issue that is being addressed today through the collaboration of scientists, engineers and NASA program managers. The issue of reproducing the properties of lunar regolith for research and technology development purposes was addressed by the recently held 2005 Workshop on Lunar Regolith Simulant Materials at Marshall Space Flight Center. The recommendation of the workshop of establishing standard simulant materials to be used in lunar technology development and testing will be discussed here with an emphasis on space resource utilization. The variety of techniques and the complexity of functional interfaces make these simulant choices critical in space resource utilization.

Sibille, Laurent↗