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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 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A Personal Journey in Nanoscience via Developing and Applying Liquid Phase TEM

Liquid phase TEM has attracted widespread attention in recent years as a groundbreaking tool to address various fundamental problems in nanoscience. It has provided the opportunity to reveal many unseen dynamic phenomena of nanoscale materials in solution processes by direct imaging through liquids with high spatial and temporal resolution. After my earlier work on real-time imaging of the nucleation, growth, and dynamic motion of nanoparticles in liquids by developing high-resolution liquid phase transmission electron microscopy (TEM) down to the sub-nanometer level, I established my own research group at Lawrence Berkeley National Lab in 2010. My group focuses on developing and applying liquid phase TEM to investigate complex systems and reactions. We have studied a set of scientific problems centered on understanding how atomic level heterogeneity and fluctuations at solid-liquid interfaces impact nanoscale materials transformations using advanced liquid phase TEM. This article describes my personal journey in nanoscience, highlighting the main discoveries of my research group using liquid phase TEM as a unique tool. Some perspectives on the impacts of liquid phase TEM and the future opportunities in nanoscience and nanotechnology enabled by liquid phase TEM are also included.

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

A density-functional theory study of the Al/AlOx/Al tunnel junction

The aluminum oxide tunnel junction is a key component of the majority of superconducting quantum devices. For high-quality, reproducible, and scalably manufacturable qubits, the ability to fabricate Josephson junctions (JJs) with a targeted critical current and high uniformity is essential. In this study, we use first-principles modeling to assess fundamental aspects of the atomic structure of both amorphous and crystalline aluminum oxide tunnel junctions and relate the structure to predicted performance metrics. We use modified ab initio molecular dynamics to develop realistic models of the tunnel junction, from which interface roughness and local thickness fluctuations are analyzed in an unbiased manner by training a neural network to identify the boundary between metal and oxide. We show that the effective thickness of the insulating part of the junction can be different from the apparent physical thickness. We calculate the rate of Cooper pair tunneling for the atomically resolved electrostatic potential using direct numerical solution in 3D, which shows a channeling effect that impacts the junction critical current. The predicted critical current is a useful JJ design parameter that can be accessed from the ab initio calculations without fitting parameters. To assess the limits of uniformity and fabrication choices (e.g., oxidation vs epitaxy), we compare the amorphous junctions to crystalline models, which show order of magnitude more efficient tunneling compared to the amorphous case, underlining the connection between atomistic structure and Cooper pair tunneling efficiency. Further, this work provides a foundation for ab initio materials design and evaluation to help accelerate future development of improved tunnel junctions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1990

Applications of ISES for coastal zone studies

In contrast to the discipline- and process-oriented topics addressed, coastal zone studies are defined geographically by the special circumstances inherent in the interface between land and water. The characteristics of coastal zones which make them worthy of separate consideration are: (1) the dynamic nature of natural and anthropogenic processes taking place; (2) the relatively restricted spatial domain of the narrow land/water interface; and (3) the large proportion of the Earth's population living within coastal zones, and the resulting extreme pressure on natural and human resources. These characteristics place special constraints and priorities on remote sensing applications, even though the applications themselves bear close relation to those addressed by other elements of this report (e.g., oceans, ice, vegetation/land use). The discussion which follows first describes the suite of remote sensing activities relevant to coastal zone studies. Potential Information Sciences Experiment System (ISES) experiments will then be addressed within two general categories: applications of real-time data transmission and applications of onboard data acquisition and processing.

Bartlett, D. S.↗
DOE OSTI2016

Designer interface peptide grafts target estrogen receptor alpha dimerization

The nuclear transcription factor estrogen receptor alpha (ERα), triggered by its cognate ligand estrogen, regulates a variety of cellular signaling events. ERα is expressed in 70% of breast cancers and is a widely validated target for anti-breast cancer drug discovery. Administration of anti-estrogen to block estrogen receptor activation is still a viable anti-breast cancer treatment option but anti-estrogen resistance has been a significant bottle-neck. Dimerization of estrogen receptor is required for ER activation. Blocking ERα dimerization is therefore a complementary and alternative strategy to combat anti-estrogen resistance. Dimer interface peptide “I-box” derived from ER residues 503–518 specifically blocks ER dimerization. Recently using a comprehensive molecular simulation we studied the interaction dynamics of ERα LBDs in a homo-dimer. Based on this study, we identified three interface recognition peptide motifs LDKITDT (ERα residues 479–485), LQQQHQRLAQ (residues 497–506), and LSHIRHMSNK (residues 511–520) and reported the suitability of using LQQQHQRLAQ (ER 497–506) as a template to design inhibitors of ERα dimerization. Stability and self-aggregation of peptide based therapeutics poses a significant bottle-neck to proceed further. In this study utilizing peptide grafted to preserve their pharmacophoric recognition motif and assessed their stability and potential to block ERα mediated activity in silico and in vitro. The Grafted peptides blocked ERα mediated cell proliferation and viability of breast cancer cells but did not alter their apoptotic fate. We believe the structural clues identified in this study can be used to identify novel peptidometics and small molecules that specifically target ER dimer interface generating a new breed of anti-cancer agents. - Highlights: • Designer peptide grafts retain core molecular recognition motif during MD simulations. • Designer peptide grafts with Poly-ALA helix form stable complexes with estrogen receptor in silico. • Inhibitor peptides significantly decrease estrogen induced cell proliferation of ER positive breast cancer cells in vitro.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

A Perspective on Multiscale Modeling of Explicit Solvation-Enabled Simulations of Catalysis at Liquid–Solid Interfaces

Catalysis at liquid-solid interfaces is profoundly influenced by the interfacial solvent structure, which affects catalytic activity, selectivity, and reaction pathways. This perspective discusses state-of-the-art multiscale modeling methods that integrate quantum mechanics and molecular mechanics approaches to apply explicit solvent molecules to capture these interfacial phenomena. Specifically, the construction of multiscale models, the importance of capturing the interfacial solvent structure, and the computational strategies used to achieve this are explored, and the challenges in balancing chemical accuracy with computational expense are highlighted. Additionally, this perspective addresses the limitations of current methods. Opportunities for integrating machine learning are proposed. Here, by advancing the efficiency and user friendliness of multiscale modeling, it is argued that deeper insights into heterogeneous catalysis in liquid phases can be provided, which will ultimately contribute to the development of more efficient catalytic processes.

Ab initio molecular dynamics↗
DOE OSTI2025

A Printed Microscopic Universal Gradient Interface for Super Stretchable Strain‐Insensitive Bioelectronics

Abstract Stretchable electronics capable of conforming to nonplanar and dynamic human body surfaces are central for creating implantable and on‐skin devices for high‐fidelity monitoring of diverse physiological signals. While various strategies have been developed to produce stretchable devices, the signals collected from such devices are often highly sensitive to local strain, resulting in inevitable convolution with surface strain‐induced motion artifacts that are difficult to distinguish from intrinsic physiological signals. Here all‐printed super stretchable strain‐insensitive bioelectronics using a unique universal gradient interface (UGI) are reported to bridge the gap between soft biomaterials and stiff electronic materials. Leveraging a versatile aerosol‐based multi‐materials printing technique that allows precise spatial control over the local stiffnesses with submicron resolution, the UGI enables strain‐insensitive electronic devices with negligible resistivity changes under a 180% uniaxial stretch ratio. Various stretchable devices are directly printed on the UGI for on‐skin health monitoring with high signal quality and near‐perfect immunity to motion artifacts, including semiconductor‐based photodetectors for sensing blood oxygen saturation levels and metal‐based temperature sensors. The concept in this work will significantly simplify the fabrication and accelerate the development of a broad range of wearable and implantable bioelectronics for real‐time health monitoring and personalized therapeutics.

Song, Kaidong [Department of Aerospace and Mechani↗
DOE OSTI2020

Interfacial spin–orbit torques

Spin–orbit torques offer a promising mechanism for electrically controlling magnetization dynamics in nanoscale heterostructures. While spin–orbit torques occur predominately at interfaces, the physical mechanisms underlying these torques can originate in both the bulk layers and at interfaces. Classifying spin–orbit torques based on the region that they originate in provides clues as to how to optimize the effect. While most bulk spin–orbit torque contributions are well studied, many of the interfacial contributions allowed by symmetry have yet to be fully explored theoretically and experimentally. To facilitate progress, we review interfacial spin–orbit torques from a semiclassical viewpoint and relate these contributions to recent experimental results. In this study, we show the relationship between different interface transport parameters within the same model. For charges and spins flowing perpendicular to the interface, interfacial spin–orbit coupling both modifies the mixing conductance of the magnetoelectronic circuit theory and gives rise to spin memory loss. For in-plane electric fields, interfacial spin–orbit coupling gives rise to torques described by spin–orbit filtering, spin swapping, and precession. In addition, these same interfacial processes generate spin currents that flow into the non-magnetic layer. For in-plane electric fields in trilayer structures, the spin currents generated at the interface between one ferromagnetic layer and the non-magnetic spacer layer can propagate through the non-magnetic layer to produce novel torques on the other ferromagnetic layer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Dynamic generation of spin-wave currents in hybrid structures

Spin transport through the interface in a semiconductor/ferromagnetic insulator hybrid structure is studied by the nonequilibrium statistical operator method under conditions of the spin Seebeck effect. The effective parameter approach in which each examined subsystem (conduction electrons, magnons, phonons) is characterized by its specific effective temperature is considered. The effect of the resonant (electric dipole) excitation of the spin electronic subsystem of conduction electrons on spin-wave current excitation in a ferromagnetic insulator is considered. The macroscopic equations describing the spin-wave current caused by both resonant excitation of the spin system of conduction electrons and the presence of a nonuniform temperature field in the ferromagnetic insulator are derived taking into account both the resonance-diffusion propagation of magnons and their relaxation processes. It is shown that spin-wave current excitation is also of resonant nature under the given conditions.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

The Impact of Impulsive Vs Finite Maneuver Modeling on Launch Transfer Trajectories for The Roman Space Telescope

The Nancy Grace Roman Space Telescope (RST) is a flagship astrophysics observatory developed by the NASA Goddard Space Flight Center for launch in the mid-2020’s. The nominal mission orbit for RST is a Sun-Earth L2 quasi-halo orbit subject to stringent geometric and dynamical constraints necessary for achieving mission science objectives. After award of the launch vehicle contract to SpaceX, comparing the launch solutions produced by the RST Flight Dynamics team and the SpaceX team revealed that despite targeting the same interface states, modeling the second-stage insertion burn with an impulsive delta-V vs. a higher fidelity finite burn model can result in substantial differences in achieved libration point orbit properties. In this paper, these differences are explored and leveraged to update the models and targeting strategies used by the RST Flight Dynamics tools. These updates allow the mission to achieve more flight-like ascent and insertion dynamics for the libration point transfer, as well as reveal interesting relationships between the dynamics of impulsive models and finite burn models for libration point transfer trajectories in general.

Lauren Schlenker↗
DOE OSTI2017

Simulating Bubble Deformations Using the Intersection Marker (ISM) Front-Tracking method

Surface and volume tracking methods have been under continuous development over the last 50+ years since the first MAC (Marker and Cell) and SLIC (Simple Line Interface Calculation) methods appeared in the 1960's. The sustained interest in simulating multiphase flow stem from their many practical applications in the physical world; from biological systems, to chemical systems, to boiling dynamics and atmospheric heat and mass transfer. The ability to capture the details of interface evolution as well as the physics of interfacial heat and mass transfer has thus been a tempting goal for many numerical researchers. Numerical analysts, apart from the well-established and popular VOF PLIC (Volume of Fluid, Piecewise Linear Interface Construction) method, can now call upon even more computationally intensive options such as the LS (Level Set) method, the FT (Front Tracking) method, the MoF (Moment of Fluid) method and hybrid methods.

42 ENGINEERING↗
DOE OSTI2018

Scalable Cloning on Large-Scale GPU Platforms with Application to Time-Stepped Simulations on Grids

Cloning is a technique to efficiently simulate a tree of multiple what-if scenarios that are unraveled during the course of a base simulation. However, cloned execution is highly challenging to realize on large, distributed memory computing platforms, due to the dynamic nature of the computational load across clones, and due to the complex dependencies spanning the clone tree. In this paper, we present the conceptual simulation framework, algorithmic foundations, and runtime interface of CloneX, a new system we designed for scalable simulation cloning. It efficiently and dynamically creates whole logical copies of a dynamic tree of simulations across a large parallel system without full physical duplication of computation and memory. The performance of a prototype implementation executed on up to 1,024 graphical processing units of a supercomputing system has been evaluated with three benchmarks—heat diffusion, forest fire, and disease propagation models—delivering a speed up of over two orders of magnitude compared to replicated runs. Finally, the results demonstrate a significantly faster and scalable way to execute many what-if scenario ensembles of large simulations via cloning using the CloneX interface.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2006

An Operational Configuration of the ARPS Data Analysis System to Initialize WRF in the NM'S Environmental Modeling System

The Weather Research and Forecasting (WRF) model is the next generation community mesoscale model designed to enhance collaboration between the research and operational sectors. The NM'S as a whole has begun a transition toward WRF as the mesoscale model of choice to use as a tool in making local forecasts. Currently, both the National Weather Service in Melbourne, FL (NWS MLB) and the Spaceflight Meteorology Group (SMG) are running the Advanced Regional Prediction System (AIRPS) Data Analysis System (ADAS) every 15 minutes over the Florida peninsula to produce high-resolution diagnostics supporting their daily operations. In addition, the NWS MLB and SMG have used ADAS to provide initial conditions for short-range forecasts from the ARPS numerical weather prediction (NWP) model. Both NM'S MLB and SMG have derived great benefit from the maturity of ADAS, and would like to use ADAS for providing initial conditions to WRF. In order to assist in this WRF transition effort, the Applied Meteorology Unit (AMU) was tasked to configure and implement an operational version of WRF that uses output from ADAS for the model initial conditions. Both agencies asked the AMU to develop a framework that allows the ADAS initial conditions to be incorporated into the WRF Environmental Modeling System (EMS) software. Developed by the NM'S Science Operations Officer (S00) Science and Training Resource Center (STRC), the EMS is a complete, full physics, NWP package that incorporates dynamical cores from both the National Center for Atmospheric Research's Advanced Research WRF (ARW) and the National Centers for Environmental Prediction's Non-Hydrostatic Mesoscale Model (NMM) into a single end-to-end forecasting system. The EMS performs nearly all pre- and postprocessing and can be run automatically to obtain external grid data for WRF boundary conditions, run the model, and convert the data into a format that can be readily viewed within the Advanced Weather Interactive Processing System. The EMS has also incorporated the WRF Standard Initialization (SI) graphical user interface (GUT), which allows the user to set up the domain, dynamical core, resolution, etc., with ease. In addition to the SI GUT, the EMS contains a number of configuration files with extensive documentation to help the user select the appropriate input parameters for model physics schemes, integration timesteps, etc. Therefore, because of its streamlined capability, it is quite advantageous to configure ADAS to provide initial condition data to the EMS software. One of the biggest potential benefits of configuring ADAS for ingest into the EMS is that the analyses could be used to initialize either the ARW or NMM. Currently, the ARPS/ADAS software has a conversion routine only for the ARW dynamical core. However, since the NIvIM runs about 2.5 times faster than the ARW, it is quite advantageous to be able to run an ADAS/NMM configuration operationally due to the increased efficiency.

Case, Jonathan↗
DOE OSTI2016

Atomic density effects on temperature characteristics and thermal transport at grain boundaries through a proper bin size selection

This study focuses on the proper characterization of temperature profiles across grain boundaries (GBs) in order to calculate the correct interfacial thermal resistance (ITR) and reveal the influence of GB geometries onto thermal transport. The solid-solid interfaces resulting from the orientation difference between the (001), (011), and (111) copper surfaces were investigated. Temperature discontinuities were observed at the boundary of grains due to the phonon mismatch, phonon backscattering, and atomic forces between dissimilar structures at the GBs. We observed that the temperature decreases gradually in the GB area rather than a sharp drop at the interface. As a result, three distinct temperature gradients developed at the GB which were different than the one observed in the bulk solid. This behavior extends a couple molecular diameters into both sides of the interface where we defined a thickness at GB based on the measured temperature profiles for characterization. Results showed dependence on the selection of the bin size used to average the temperature data from the molecular dynamics system. The bin size on the order of the crystal layer spacing was found to present an accurate temperature profile through the GB. We further calculated the GB thickness of various cases by using potential energy (PE) distributions which showed agreement with direct measurements from the temperature profile and validated the proper binning. The variation of grain crystal orientation developed different molecular densities which were characterized by the average atomic surface density (ASD) definition. Our results revealed that the ASD is the primary factor affecting the structural disorders and heat transfer at the solid-solid interfaces. Using a system in which the planes are highly close-packed can enhance the probability of interactions and the degree of overlap between vibrational density of states (VDOS) of atoms forming at interfaces, leading to a reduced ITR. Thus, an accurate understanding of thermal characteristics at the GB can be formulated by selecting a proper bin size.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

User interface concerns

Three possible goals for the Numerical Aerodynamic Simulation Facility (NASF) are: (1) a computational fluid dynamics (as opposed to aerodynamics) algorithm development tool; (2) a specialized research laboratory facility for nearly intractable aerodynamics problems that industry encounters; and (3) a facility for industry to use in its normal aerodynamics design work that requires high computing rates. The central system issue for industry use of such a computer is the quality of the user interface as implemented in some kind of a front end to the vector processor.

Redhed, D. D.↗
NASA NTRS1983

Evolution of integrated panel structural design and interfaces for PV power plants

The evolution of integrated photovoltaic (PV) panel design at ARCO Solar is discussed. Historically, framed PV modules of about 1 x 4-ft size were individually mounted in the field on fixed support structures and interconnected electrically with cables to build higher-power arrays. When ARCO Solar saw the opportunity in 1982 to marry its PV modules with state-of-the-art heliostat trackers developed by ARCO Power Systems, it became obvious that mounting individual modules was impractical. For this project, the framed modules were factory-assembled into panels and interconnected with cables before being mounted on the trackers. Since then, ARCO Solar made considerable progress and gained substantial experience in the design and fabrication of large PV panels. Constraints and criteria considered in these design activities included static and dynamic loads; assembly and transportation equipment and logistics, structural and electrical interfaces, and safety and grounding concerns.

Arnett, J. C.↗
DOE OSTI2020

Initial Atmospheric Transport of Particles

A new version of the Initial Atmospheric Transport (IAT) model has been developed. This report fully characterizes the new model. IAT is designed to model heat release into the atmosphere that contains contaminated particles. The heat release forms a buoyant puff or plume. Buoyancy is quickly dissipated in 10's to 100's of seconds through drag and entrainment of ambient air. The final location of contaminant particles in the atmosphere after dissipation of abnormal heat is an important input to long term transportation codes such as the National Oceanic and Atmospheric Administration's (NOAA) Hybrid Single Particle Lagrangian Integrated Trajectory (HYSPLIT) code. Ultimately the settling of contaminants after long term transport provides a basis for estimating health consequences. In comparison to the old version, the new model includes explicit simulation of particles, newly formulated equations of motion for a rising puff, and a new plume model. The plume model releases many instances of a single puff along a single trajectory in a way that balances energy released over a longer period than would be appropriate for a single puff. The puff model has additions for vorticity, turbulence, virtual mass, drag, and entrainment. The particle model leads to direct interfacing between IAT and the long-term transport code HYSPLIT. Previously, particle locations were given a pattern based on IAT's puff trajectory with no particle simulation. Now, particles are explicitly simulated, and 3-D spatial distributions of particles are output based on final positions. Ballistic particles are thrown outward at high velocity from explosive events and tend to hit the ground before the end of the simulation. Non-ballistic particles tend to get pulled into the rising puff s ring of vorticity with some escaping to ambient conditions as buoyant energy dissipates. A new model verification and validation effort was made for the new plume model. The Wallops Island Solid Rocket Propellant (SRP) fire plume was extracted to a 3-D transient dataset. After calibration, the model performs better than previous single puff attempts. Even so, error levels in the process used to estimate location and ambient weather conditions approach 30%. This leads to the conclusion that unplanned photogrammetry evaluations of the IAT model are useful but not sufficiently accurate to quantify model parameters. Like previous attempts, the vertical motion entrainment parameters come out much too high in comparison to values for other studies in the literature. It is suspected that a new model of shear entrainment would alleviate this problem. Unfortunately, IAT already has more calibration parameters than the data comparisons thus far can resolve with statistical certainty. This underscores the need to verify and validate the IAT model using detailed CFD studies that allow ideal statistical comparison with the IAT model for hundreds of cases. Even so, validation by comparison to carefully planned experiments (i.e. with acceptable error levels) is also necessary because the dynamics of entrainment are at a sub-grid level for CFD. Though better validation and verification are most important, many new enhancements are still envisioned for future IAT development. These include particle rain out due to condensation and agglomeration of water, direct connection to the North American Mesoscale (NAM) weather dataset, dynamic weather conditions, including ambient particle entrainment into the puff, and detrainment at the puff to ambient mixing interface. In general, including detailed aerosol dynamics is the greatest coming challenge which will require an entire new sub-model in IAT. This is very important if contaminant particles change in such a way that they increase or decrease in their potential harm to the environment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Reduced Order Description of Experimental Two-Phase Pipe Flows: Characterization of Flow Structures and Dynamics via Proper Orthogonal Decomposition

Multiphase pipe flow is investigated using proper orthogonal decomposition for tomographic X-ray data, where holdup, cross-sectional phase distributions and phase interface characteristics within the pipe are obtained. Six cases of stratified and mixed flow with water content of 10%, 30% and 80% are investigated to gain insight into effects of velocity and proportion of water on the flow fields. Dispersed and slug flows are separately analyzed to consider the added interface complexity of the flow fields. These regimes are also highly applicable to industry operational flows. Instantaneous and fluctuating phase fractions of the four flow regime are analyzed and reduced order dynamical descriptions are generated. Stratified flow cases display coherent structures that highlight the liquid-liquid interface location while the mixed flow cases show minimal coherence of the eigenmodes. The dispersed flow displays coherent structures for the first few modes near the horizontal center of the pipe, representing the liquid-liquid interface location while the slug flow case shows coherent structures that correspond to the cyclical formation and break up of the slug in the first 5 modes. The low order descriptions of the high water content, stratified flow field indicates that main characteristics can be captured with minimal degrees of freedom. Reconstructions of the dispersed flow and slug flow cases indicate that dominant features are observed in the low order dynamical description utilizing less than 1%of the full order model. POD temporal coefficients a1, a2 and a3 show a high level of interdependence for the slug flowcase. The coefficients also describe the phase fraction holdup as a function of time for both dispersed and slug flow. The second coefficient, a2, and the centerline holdup profile show a mean percent difference below 9% between the two curves. The mathematical description obtained from the decomposition will deepen the understanding of multiphase flow characteristics and is applicable to long distance multiphase transport pipelines, fluidized beds, hydroelectric power and nuclear processes to name a few.

Viggiano, Bianca↗
DOE OSTI2025

Emergent interaction-induced topology in Bose-Hubbard ladders

We investigate the quantum many-body dynamics of bosonic atoms hopping in a two-leg ladder with strong on-site contact interactions. We observe that when the atoms are prepared in a staggered pattern with pairs of atoms on every other rung, singlon defects, i.e., rungs with only one atom, can localize due to an emergent topological model, even though the underlying model in the absence of interactions admits only topologically trivial states. This emergent topological localization results from the formation of a zero-energy edge mode in an effective lattice formed by two adjacent chains with alternating strong and weak hoping links (Su-Schrieffer-Heeger chains) and opposite staggering which interface at the defect position. Our findings open the opportunity to dynamically generate nontrivial topological behaviors without the need for complex Hamiltonian engineering. Published by the American Physical Society 2025

Wellnitz, David (ORCID:0000000349788938)↗