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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Using Quantum Sensors to Probe the Quasiparticle Excess in Quantum Circuits due to Ionizing Radiation

This project quantified natural ionizing radiation as a source of excess quasiparticles in superconducting quantum circuits. Thermal Kinetic Inductance Detectors (TKIDs) were developed and deployed to measure event‑by‑event energy deposition in silicon substrates at millikelvin temperatures. Measurements and radiation transport simulations showed strong agreement across keV–MeV energies, providing validated background models and design guidance to mitigate radiation‑induced decoherence in superconducting qubits and detectors.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Experimental realization of an extended Fermi-Hubbard model using a 2D lattice of dopant-based quantum dots

The Hubbard model is an essential tool for understanding many-body physics in condensed matter systems. Artificial lattices of dopants in silicon are a promising method for the analog quantum simulation of extended Fermi-Hubbard Hamiltonians in the strong interaction regime. However, complex atom-based device fabrication requirements have meant emulating a tunable two-dimensional Fermi-Hubbard Hamiltonian in silicon has not been achieved. Here, we fabricate 3 × 3 arrays of single/few-dopant quantum dots with finite disorder and demonstrate tuning of the electron ensemble using gates and probe the many-body states using quantum transport measurements. By controlling the lattice constants, we tune the hopping amplitude and long-range interactions and observe the finite-size analogue of a transition from metallic to Mott insulating behavior. We simulate thermally activated hopping and Hubbard band formation using increased temperatures. As atomically precise fabrication continues to improve, these results enable a new class of engineered artificial lattices to simulate interactive fermionic models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Effective Fragment Potential-Based Molecular Dynamics Studies of Diffusion in Acetone and Hexane

To facilitate more reliable descriptions of transport properties in liquids, molecular dynamics (MD) simulations are performed based on the effective fragment potential (EFP) method derived from first-principles quantum mechanics (in contrast to MD based upon empirically fitted potentials). The EFP method describes molecular interactions in terms of Coulomb, polarization/induction, dispersion, exchange-repulsion, and charge-transfer interactions. The EFP MD simulations described in this paper, performed on hexane and acetone, are able to track the mean-square displacement of molecules for sufficient time to reliably extract translational diffusion coefficients. Finally, the results reported here are in reasonable agreement with experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Nonequilibrium steady state and heat transport in nonlinear open quantum systems: Stochastic influence action and functional perturbative analysis

In this paper, we show that a nonequilibrium steady state (NESS) exists at late times in open quantum systems with weak nonlinearity by following its nonequilibrium dynamics with a perturbative analysis. We consider an oscillator chain containing three-types of anharmonicity: cubic α- and quartic β-type Fermi–Pasta–Ulam–Tsingou (FPUT) nearest-oscillator interactions and the on-site (pinned) Klein–Gordon (KG) quartic self-interaction. Assuming weak nonlinearity, we introduce a stochastic influence action approach to the problem and obtain the energy flows in different junctures across the chain. The formal results obtained here can be used for quantum transport problems in weakly nonlinear quantum systems. For α-type anharmonicity, we observe that the first-order corrections do not play any role in the thermal transport in the NESS of the configuration we considered. For KG and β-types anharmonicity, we work out explicitly the case of two weakly nonlinearly coupled oscillators, with results scalable to any number of oscillators. We examine the late-time energy flows from one thermal bath to the other via the coupled oscillators, and show that both the zeroth- and the first-order contributions of the energy flows become constant in time at late times, signaling the existence of a late-time NESS to first order in nonlinearity. Our perturbative calculations provide a measure of the strength of nonlinearity for nonlinear open quantum systems, which may help control the mesoscopic heat transport distinct from or close to linear transport. Furthermore, our results also give a benchmark for the numerical challenge of simulating heat transport. Our setup and predictions can be implemented and verified by investigating heat flow in an array of Josephson junctions in the limit of large Josephson energy with the platform of circuit QED.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2000

Hierarchical Statistical 3D ' Atomistic' Simulation of Decanano MOSFETs: Drift-Diffusion, Hydrodynamic and Quantum Mechanical Approaches

When MOSFETs are scaled to deep submicron dimensions the discreteness and randomness of the dopant charges in the channel region introduces significant fluctuations in the device characteristics. This effect, predicted 20 year ago, has been confirmed experimentally and in simulation studies. The impact of the fluctuations on the functionality, yield, and reliability of the corresponding systems shifts the paradigm of the numerical device simulation. It becomes insufficient to simulate only one device representing one macroscopical design in a continuous charge approximation. An ensemble of macroscopically identical but microscopically different devices has to be characterized by simulation of statistically significant samples. The aims of the numerical simulations shift from predicting the characteristics of a single device with continuous doping towards estimating the mean values and the standard deviations of basic design parameters such as threshold voltage, subthreshold slope, transconductance, drive current, etc. for the whole ensemble of 'atomistically' different devices in the system. It has to be pointed out that even the mean values obtained from 'atomistic' simulations are not identical to the values obtained from continuous doping simulations. In this paper we present a hierarchical approach to the 'atomistic' simulation of aggressively scaled decanano MOSFETs. A full scale 3D drift-diffusion'atomostic' simulation approach is first described and used for verification of the more economical, but also more restricted, options. To reduce the processor time and memory requirements at high drain voltage we have developed a self-consistent option based on a thin slab solution of the current continuity equation only in the channel region. This is coupled to the Poisson's equation solution in the whole simulation domain in the Gummel iteration cycles. The accuracy of this approach is investigated in comparison with the full self-consistent solution. At low drain voltage only single solution of the nonlinear Poisson equation is sufficient to extract the current with satisfactory accuracy. A pilot version of a hydrodynamic 'atomistic' simulator has been developed in order to study the effect of the nonequilibrium, non local transport in decanano MOSFETs on the random dopant induced current fluctuations. For the first time we have also applied the density gradient approach in 3D to investigate the effect of the quantum confinement on the threshold voltage fluctuations. The developed 'atomistic' simulation techniques have been applied to study various fluctuation resistant MOSFET architectures including epitaxial and delta doped devices.

Asenov, Asen↗
NASA NTRS2007

Comparison of Integrated Radiation Transport Models with TEPC Measurements for the Average Quality Factors in Spaceflights

The purpose of this work is to test our theoretical model for the interpretation of radiation data measured in space. During the space missions astronauts are exposed to the complex field of radiation type and kinetic energies from galactic cosmic rays (GCR), trapped protons, and sometimes solar particle events (SPEs). The tissue equivalent proportional counter (TEPC) is a simple time-dependent approach for radiation monitoring for astronauts on board the International Space Station. Another and a newer approach to Microdosimetry is the use of silicon-on-insulator (SOI) technology launched on the MidSTAR-1 mission in low Earth orbit (LEO). In the radiation protection practice, the average quality factor of a radiation field is defined as a function of linear energy transfer (LET), Q(sub ave)(LET). However, TEPC measures the average quality factor as a function of the lineal energy y, Q(sub ave)(y), defined as the average energy deposition in a volume divided by the average chord length of the volume. Lineal energy, y, deviates from LET due to energy straggling, delta-ray escape or entry, and nuclear fragments produced in the detector volume. Monte Carlo track structure simulation was employed to obtain the response of a TEPC irradiated with charged particle for an equivalent site diameter of 1 micron of wall-less counter. The calculated data of the energy absorption in the wall-less counter were compiled for various y values for several ion types at various discrete projectile energy levels. For the simulation of TEPC response from the mixed radiation environments inside a spacecraft, such as, Space Shuttle and International Space Station, the complete microdosimetric TEPC response, f( y, E, Z), were calculated with the Monte Carlo theoretical results by using the first order Lagrangian interpolation for a monovariate function at a given y value (y = 0.1 keV/micron 5000 keV/micron) at any projectile energy level (E = 0.01 MeV/u to 50,000 MeV/u) of each specific radiation type (Z = 1 to 28). Because the anomalous response has been observed at large event sizes in the experiment due to the escape of energy out of sensitive volume by delta-rays and the entry of delta-rays from the high-density wall into the low-density gas-volume cavity, Monte Carlo simulation was also made for the response of a walled-TEPC with wall thickness 2 mm and density 1 g/cm(exp 3). The radius of cavity was set to 6.35 mm and a gas density 7.874 x 10(exp -5) g/cm(exp 3). The response of the walled- and the wall-less counters were compared. The average quality factor Q(sub ave)(y) for trapped protons on STS-89 demonstrated the good agreement between the model calculations and flight TEPC data as shown. Using an integrated space radiation model (this includes the transport codes HZETRN and BRYNTRN, the quantum nuclear interaction model QMSFRG) and the resultant response distribution functions of walled-TEPC from Monte-Carlo track simulations, we compared model calculations with walled-TEPC measurements from NASA missions in LEO and made predictions for the lunar and the Mars missions. The Q(sub ave)(y) values for the trapped or the solar protons ranged from 1.9-2.5. This over-estimates the Qave(LET) values which ranged from 1.4-1.6. Both quantities increase with shield thickness due to nuclear fragmentation. The Q(sub ave)(LET) for the complete GCR spectra was found to be 3.5-4.5, while flight TEPCs measured 2.9-3.4 for Q(sub ave)(y). The GCR values are decreasing with the shield thickness. Our analysis for a proper interpretation of data supports the use of TEPCs for monitoring space radiation environment.

Kim, Myung-Hee Y.↗
DOE OSTI2021

Optical and Electronic Losses Arising from Physically Mixed Interfacial Layers in Perovskite Solar Cells

Perovskite solar cell device performance is affected by optical and electronic losses. To minimize these losses in solar cells, it is important to identify their sources. Here, we report the optical and electronic losses arising from physically mixed interfacial layers between the adjacent component materials in highly efficient two terminal (2T) all-perovskite tandem, single junction wide-bandgap, and single junction narrow-bandgap perovskite-based solar cells. Physically mixed interfacial layers as the sources of optical and electronic losses are identified from spectroscopic ellipsometry measurements and data analysis followed by comparisons of simulated and measured external quantum efficiency spectra. Parasitic absorbance in the physically mixed regions between silver metal electrical contacts and electron transport layers (ETLs) near the back contact and a physical mixture of commercial indium tin oxide and hole transport layers (HTL) near the front electrical contact lead to substantial optical loss. Here, a lower-density void + perovskite nucleation layer formed during perovskite deposition at the interface between the perovskite absorber layer and the HTL causes electronic losses due to incomplete collection of photogenerated carriers likely originating from poor coverage and passivation of the initially nucleating grains.

14 SOLAR ENERGY↗
DOE OSTI2022

The impact of G-quadruplex dynamics on inter-tetrad electronic couplings: a hybrid computational study

The G-quadruplex is a fascinating nucleic acid motif with implications in biology, medicine, and nanotechnologies. G-quadruplexes can form in the telomeres at the edges of chromosomes and in other guanine-rich regions of the genome. They can also be engineered for exploitation as biological materials for nanodevices. Their higher stiffness and higher charge transfer rates make them better candidates in nanodevices than duplex DNA. For the development of molecular nanowires, it is important to optimize electron transport along the wire axis. One powerful basis to do so is by manipulating the structure, based on known effects that structural changes have on electron transport. Here, for this work, we investigate such effects, by a combination of classical simulations of the structure and dynamics and quantum calculations of electronic couplings. We find that this structure–function relationship is complex. A single helix shape parameter alone does not embody such complexity, but rather a combination of distances and angles between stacked bases influences charge transfer efficiency. By analyzing linear combinations of shape descriptors for different topologies, we identify the structural features that most affect charge transfer efficiency. We discuss the transferability of the proposed model and the limiting effects of inherent flexibility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Quantum Computing Algorithms and Applications for Coherent and Strongly Correlated Chemical Systems

This project advanced quantum algorithms, quantum information theory, strongly correlated electronic structure methods, molecular quantum materials, and exciton transport imaging in coherent condensed phase systems. Across the award period, the team developed new methods for open-quantum-system simulation, Hamiltonian learning, state tomography, reduced-density-matrix and contracted-quantum eigensolver approaches, and quantum diagnostics for device capability and openness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Identification of Non-Fermi Liquid Physics in a Quantum Critical Metal via Quantum Loop Topography

Non-Fermi liquid physics is ubiquitous in strongly correlated metals, manifesting itself in anomalous transport properties, such as a $\textit{T}$-linear resistivity in experiments. However, its theoretical understanding in terms of microscopic models is lacking, despite decades of conceptual work and attempted numerical simulations. In this work, we demonstrate that a combination of sign-problem-free quantum Monte Carlo sampling and quantum loop topography, a physics-inspired machine-learning approach, can map out the emergence of non-Fermi liquid physics in the vicinity of a quantum critical point (QCP) with little prior knowledge. Using only three parameter points for training the underlying neural network, we are able to robustly identify a stable non-Fermi liquid regime tracing the fans of metallic QCPs at the onset of both spin-density wave and nematic order. In particular, we establish for the first time that a spin-density wave QCP commands a wide fan of non-Fermi liquid region that funnels into the quantum critical point. Our study thereby provides an important proof-of-principle example that new physics can be detected via unbiased machine-learning approaches.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Effects of Residual DMSO Adduct on Photonically Cured MAPbI 3 Solar Cells

Defects and impurities in halide perovskite solar cells can negatively impact device performance and long-term stability. In this study, we identify photonically cured methylammonium (MA) lead iodide films contain a residual adduct, MA 2 Pb 3 I 8 (dimethyl sulfoxide) 2 (MA 2 Pb 3 I 8 (DMSO) 2 ), that reduces photocurrent generation in perovskite solar cells (PSCs). This is evidenced by a decrease in the external quantum efficiency (EQE) near 400 nm. Similar EQE reductions were observed in PSCs produced using high-speed processes but have not been thoroughly examined. Through X-ray diffraction patterns and Fourier transform infrared spectroscopy, we establish the photo-inactive MA 2 Pb 3 I 8 (DMSO) 2 as the culprit for the EQE reduction. Combined experimental and simulation results reveal that the MA 2 Pb 3 I 8 (DMSO) 2 phase is located at the hole transport layer/ interface, not on the surface, resulting in lower quantum efficiency and surface photovoltage in the short wavelength region. The residual adduct is kinetically trapped due to the short processing time (20 ms) and crystallization direction but can be removed by an additional photonic pulse. Furthermore, this study highlights the need for careful examination of resulting materials beyond device efficiency when transitioning from laboratory processing to industrial high-speed methods.

14 SOLAR ENERGY↗
DOE OSTI2024

Materials genome innovation for computational software (magics) center

Functional layered material (LM) architectures will dominate nanomaterials science in this century. We have developed theory, modeling, simulation, and software and data tools that enhance understanding and AI guide synthesis, enable characterization of complex structures, and improve capabilities in the predictive design and growth of LMs. Research at the Center has focused on: Computational synthesis and characterization: AI guided synthesis and experimental synthesis of stacked LMs with tailored properties via optimized chemical vapor deposition (CVD) growth and liquid-phase exfoliation; study defects, edges, grain boundaries, wrinkling of atomic layers and their effects on chemical, mechanical, electrical, and optical properties. Far-from-equilibrium processes: Joint experimental and simulation based probe of electronic processes with NAQMD and ultrafast X-ray free-electron laser (XFEL) and ultrafast electron diffraction (UED) facilities at Stanford. Experimentally validate NAQMD by ultrafast electron diffraction and X-ray spectroscopy studies of structural and excited state dynamics, shape fluctuations, and phonon dynamics. Scalable software: Simulation engines for desktop-to-exascale platforms using low-overhead, linear-scaling QMD algorithms; divide-conquer-recombine NAQMD with electronic excitations; extended-Lagrangian reactive molecular dynamics (RMD), machine learning (ML) based neural-network quantum molecular dynamics (NNQMD), and super-state accelerated molecular dynamics (AMD) and kinetic Monte Carlo codes; thermal and electrical transport software; and design 3D architectures of LMs with desired functionality using scalable software. Distribution of software and data, and training: Software and simulation-experimental data generated within the Center are distributed to the materials science community via Berkeley Materials Project (MP) framework. We have also organized three workshops for software distribution and training at USC (Nov. 2017, Mar. 2018) and Gaithersburg, MD (Nov. 2018) to train researchers, with the last one in focused on underrepresented groups, in collaboration with Howard University which is one of the largest HBCUs. The Center supported a total of 46 personnel and 6 undergraduate students. These include 14 faculty, 11 postdoctoral research associates, 20 graduate research assistants, and mentored 6 undergraduate students. This resulted in the publications of 63 research papers that include 46 publications on Reactive and Quantum Dynamics Simulations, 13 publications on Machine Learning for Quantum Materials, and 4 publications on Quantum Computing.

2D Materials↗
NASA NTRS1999

Development of a Computational Chemical Vapor Deposition Model: Applications to Indium Nitride and Dicyanovinylaniline

A computational chemical vapor deposition (CVD) model is presented, that couples chemical reaction mechanisms with fluid dynamic simulations for vapor deposition experiments. The chemical properties of the systems under investigation are evaluated using quantum, molecular and statistical mechanics models. The fluid dynamic computations are performed using the CFD-ACE program, which can simulate multispecies transport, heat and mass transfer, gas phase chemistry, chemistry of adsorbed species, pulsed reactant flow and variable gravity conditions. Two experimental setups are being studied, in order to fabricate films of: (a) indium nitride (InN) from the gas or surface phase reaction of trimethylindium and ammonia; and (b) 4-(1,1)dicyanovinyl-dimethylaminoaniline (DCVA) by vapor deposition. Modeling of these setups requires knowledge of three groups of properties: thermodynamic properties (heat capacity), transport properties (diffusion, viscosity, and thermal conductivity), and kinetic properties (rate constants for all possible elementary chemical reactions). These properties are evaluated using computational methods whenever experimental data is not available for the species or for the elementary reactions. The chemical vapor deposition model is applied to InN and DCVA. Several possible InN mechanisms are proposed and analyzed. The CVD model simulations of InN show that the deposition rate of InN is more efficient when pulsing chemistry is used under conditions of high pressure and microgravity. An analysis of the chemical properties of DCVA show that DCVA dimers may form under certain conditions of physical vapor transport. CVD simulations of the DCVA system suggest that deposition of the DCVA dimer may play a small role in the film and crystal growth processes.

Cardelino, Carlos↗
DOE OSTI2024

Rational Design of High-Performing Electrodes in Energy Storage Devices

Rational design of interfaces with proper physico-chemical properties is necessary to optimize the performance of electrochemical devices, which requires fundamental understanding of the interfaces. In this project, we leveraged quantum mechanical and molecular dynamics simulations as well as machine learning (ML) technique to correlate the relationships between structure and properties including ion transport and electronic structures of cathode host materials in lithium-sulfur (Li-S) and carbon anode in sodium (Na) batteries for improved electrochemical performance.

25 ENERGY STORAGE↗
DOE OSTI2022

Ion thermal transport in the H-mode edge transport barrier on DIII-D

The power balance ion heat flux in the pedestal region on DIII-D increases and becomes increasingly anomalous (above conventional neoclassical) in experiments with higher temperature and lower density pedestals where the ion collisionality ($v^*_i$) is lowered toward values expected on ITER. Direct measurements of the main-ion temperature are shown to be essential on DIII-D when calculating the ion heat flux due to differences between the temperature of $D^+$ and the more commonly measured $C^{6+}$ impurity ions approaching the separatrix. Neoclassical transport calculations from NEO and non-linear gyrokinetic calculations using CGYRO are consistent with these observations and show that while neoclassical transport plays an important role, the turbulent ion heat flux due to ion scale electrostatic turbulence is significant and can contribute similar or larger ion heat fluxes at lower collisionality. Beam emission spectroscopy and Doppler backscattering measurements in the steep gradient region of the H-mode pedestal reveal increased broadband, long-wavelength ion scale fluctuations for the low $v^*_i$ discharges at the radius where the non-linear CGYRO simulations were run. Taken together, increased fluctuations, power balance calculations, and gyrokinetic simulations show that the above neoclassical ion heat fluxes, including the increases at lower $v^*_i$, are likely due to weakly suppressed ion scale electrostatic turbulence. These new results are based on world first inferred ion and electron heat fluxes in the pedestal region of deuterium plasmas using direct measurements of the deuterium temperature for power balance across ion collisionalities covering an order of magnitude from high $v^*_i$ values of 1.3 down to ITER relevant $v^*_i$ ~0.1.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

The PENELOPE Physics Models and Transport Mechanics. Implementation into Geant4

A translation of the PENELOPE physics subroutines to C++, designed as an extension of the GEANT4 toolkit, is presented. The Fortran code system PENELOPE performs Monte Carlo simulation of coupled electron-photon transport in arbitrary materials for a wide energy range, nominally from 50 eV up to 1 GeV. PENELOPE implements the most reliable interaction models that are currently available, limited only by the required generality of the code. In addition, the transport of electrons and positrons is simulated by means of an elaborate class II scheme in which hard interactions (involving deflection angles or energy transfers larger than pre-defined cutoffs) are simulated from the associated restricted differential cross sections. After a brief description of the interaction models adopted for photons and electrons/positrons, we describe the details of the class-II algorithm used for tracking electrons and positrons. The C++ classes are adapted to the specific code structure of GEANT4. They provide a complete description of the interactions and transport mechanics of electrons/positrons and photons in arbitrary materials, which can be activated from the G4ProcessManager to produce simulation results equivalent to those from the original PENELOPE programs. The combined code, named PENG4, benefits from the multi-threading capabilities and advanced geometry and statistical tools of GEANT4.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1998

Multi-Dimensional Quantum Effect Simulation Using a Density-Gradient Model and Script-Level Programming Techniques

A density-gradient (DG) model is used to calculate quantum-mechanical corrections to classical carrier transport in MOS (Metal Oxide Semiconductor) inversion/accumulation layers. The model is compared to measured data and to a fully self-consistent coupled Schrodinger and Poisson equation (SCSP) solver. Good agreement is demonstrated for MOS capacitors with gate oxide as thin as 21 A. It is then applied to study carrier distribution in ultra short MOSFETs (Metal Oxide Semiconductor Field Effect Transistor) with surface roughness. This work represents the first implementation of the DG formulation on multidimensional unstructured meshes. It was enabled by a powerful scripting approach which provides an easy-to-use and flexible framework for solving the fourth-order PDEs (Partial Differential Equation) of the DG model.

Rafferty, Connor S.↗