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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 OSTI2026

SPC-70791 Rev 0 MARVEL Inert Gas Subsystem, Secondary Coolant Management Subsystem, and Secondary Coolant Cover Gas Subsystem Tubing and Valve Specification

This specification covers the requirements and details for the selection, testing, cleaning, marking, shipping, inspection and installation (including welding) of the Inert Gas Subsystem, Secondary Coolant Management Subsystem, and Secondary Cover Gas Management Subsystem from the Valve Panel up to the classification division, the patch panel of the upper confinement. Including NaK, argon, eutectic gallium indium tin (eGaInSn), and helium fill tubing, valves, and hangers. These systems consist of the necessary straight lengths, elbows, reducers, fittings, tube connections, instrument taps, and valves called for by applicable drawings. All components shall be procured as ASME Section III Class 2 unless otherwise modified hereinafter. Pressure relief valves have been sized to prevent overpressure in the event there is full regulator flow. This is documented in ECAR-7365.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2022

Access Patterns and Performance Behaviors of Multi-layer Supercomputer I/O Subsystems under Production Load

Scientific computing workloads at HPC facilities have been shifting from traditional numerical simulations to AI/ML applications for training and inference while processing and producing ever-increasing amounts of scientific data. To address the growing need for increased storage capacity, lower access latency, and higher bandwidth, emerging technologies such as non-volatile memory are integrated into supercomputer I/O subsystems. With these emerging trends, we need a better understanding of the multilayer supercomputer I/O systems and ways to use these subsystems efficiently. In this work, we study the I/O access patterns and performance characteristics of two representative supercomputer I/O subsystems. Through an extensive analysis of year-long I/O logs on each system, we report new observations in I/O reads and writes, unbalanced use of storage system layers, and new trends in user behaviors at the HPC I/O middleware stack.

Bez, JL↗
DOE OSTI2016

Observables, gravitational dressing, and obstructions to locality and subsystems

Quantum field theory - our fundamental framework for describing all non-gravitational physics - conflicts with general relativity: the latter precludes the standard definition of the former's essential principle of locality, in terms of commuting local observables. We explore this conflict more carefully, by investigating implications of gauge (diffeomorphism) invariance for observables in gravity. We prove a dressing theorem, showing that any operator with nonzero Poincare charges, and in particular any compactly-supported operator, in flat-spacetime quantum field theory must be gravitationally dressed once coupled to gravity, i.e. it must depend on the metric at arbitrarily long distances, and we put lower bounds on this nonlocal dependence. This departure from standard locality occurs in the most severe way possible: in perturbation theory about flat spacetime, at leading order in Newton's constant. The physical observables in a gravitational theory therefore do not organize themselves into local commuting subalgebras: the principle of locality must apparently be reformulated or abandoned, and in fact we lack a clear definition of the coarser and more basic notion of a quantum subsystem of the Universe. We discuss relational approaches to locality based on diffeomorphism-invariant nonlocal operators, and reinforce arguments that any such locality is state-dependent and approximate. Furthermore, we find limitations to the utility of bilocal diffeomorphism-invariant operators that are considered in cosmological contexts. An appendix provides a concise review of the canonical covariant formalism for gravity, instrumental in the discussion of Poincare charges and their associated long-range fields.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Cooperative Design of Systems of Systems Against Attack on One Subsystem

Future large-scale control systems will be cyberphysical System of Systems (SoS)s each consisting of many interacting subsystems operating harmoniously and making decisions that benefit the entire enterprise. In terms of accomplishing their own objectives, the subsystems in an SoS will be designed so that their decision-making process achieves a Nash equilibrium for the entire SoS. This equilibrium ensures that no one subsystem can improve its position by deviating from the agreed decision. One of the weaknesses of this equilibrium is that it is vulnerable to cyber-attacks directed towards the objectives of one subsystem. In this paper, we consider an attack on a linear quadratic SoS that consists of altering some parameters in the objective function of one subsystem by injecting negative definite matrices into the attacked subsystem's objective function. Such an attack would be designed to disrupt the operation of the entire SoS by pitting one subsystem against the others and causing a change in the behavior and trajectory of the entire SoS. We consider two possible outcomes of the attack. The first is when the attack is not detected and all subsystems continue to operate as designed but now reaching a different Nash equilibrium that may or may not yield the outcome desired by the attacker. In this case, existence results related to the new Nash equilibrium will be derived. The second is when the attack is detected causing the remaining subsystems to react by forming a cooperative team to counter the actions of the attacked subsystem. The team will then establish a new Nash equilibrium with the attacked subsystem. Both of these possible outcomes of the cyber-attack will be analyzed. A 3-subsystems SoS example illustrating the results will also be presented. This example illustrates the ability of an attacker to drive the SoS's state trajectory away from the origin if the attack on one subsystem is not detected. It also illustrates the advantage that the remaining subsystems have in restoring the trajectory to one that is close to the pre-attack equilibrium trajectory by cooperating as a team if the attack is detected.

Talebi, Shahriar↗
DOE OSTI2019

Decision-Making in Complex Dynamical Systems of Systems With One Opposing Subsystem

Many complex dynamical systems consist of a large number of interacting subsystems that operate harmoniously and make decisions that are designed for the benefit of the entire enterprise. If, in an attempt to disrupt the operation of the entire system, one subsystem gets attacked and is made to operate in a manner that is adversarial with the others, then the entire system suffers, resulting in an adversarial decision-making environment among its subsystems. Such an environment may affect not only the decision-making process of the attacked subsystem but also possibly the other remaining subsystems as well. The disruption caused by the attacked subsystem may cause the remaining subsystems to either coalesce as a unified team making team-based decisions, or disintegrate and act as independent decision-making entities. The decision-making process in these types of complex systems of systems is best analyzed within the general framework of cooperative and non-cooperative game theory. In this paper, we will develop an analysis that provides a theoretical basis for modeling the decision-making process in such complex systems. We show how cooperation among the subsystems can produce Noninferior Nash Strategies (NNS) that are fair and acceptable to all subsystems within the team while at the same time provide the subsystems in the team with the security of the Nash equilibrium against the opposing attacked subsystem. We contrast these strategies with the all Nash Strategies (NS) that would result if the operation of the entire system disintegrated and became adversarial among all subsystems as a result of the attack. An example of a system consisting of three subsystems with one opposing subsystem as a result of an attack is included to illustrate the results.

Talebi, Shahriar↗
DOE OSTI2018

Development of formalisms based on locally coupled open subsystems for calculations in molecular electronic structure and dynamics

Quantum embedding theories model a collection of interacting molecules as a set of subsystems, where each can be treated with a particular electronic structure method (wave function or density functional theory, for example); these theories can lead to computationally efficient and accurate algorithms. Motivated by challenges in the field, we previously described a formalism (that models two subsystems), which we call “locally coupled open subsystems” (LCOS), for the computation of ground-state energies, fractional electron-occupation numbers of the subsystems, and the size-consistent limit of subsystem dissociation. In this work we present the full (nonrelativistic) LCOS theory and the following extensions of our previous work: (i) the framework to study systems composed of multiple subsystems and a procedure to spin-adapt the auxiliary wave function that describes the partitioned system, so that its spin state matches that of the real system of interest; (ii) potential functionals and ideas to employ machine learning for the computation of ground-state densities and energies; (iii) formulation of two LCOS ground-state approaches where the fragments are assigned Kohn-Sham wave functions; and (iv) a time-dependent (TD) extension of these two ground-state formalisms in which the state of the subsystems evolves according to a unitary propagation; from this evolution we can extract TD electron populations of the fragments, for instance. We also discuss potential applications of the TD LCOS theory to linear photoabsorption and Raman spectroscopy. As a result, the developments presented in this work can lead to ground-state and TD electronic structure calculations where the computational scaling can be controlled, depending on the level of theory and the accuracy desired to model each one of the subsystems and their coupling.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

FDE-vdW: A van der Waals inclusive subsystem density-functional theory

We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed of subsystem additive and non-additive terms. We show that an appropriate definition of the long-range correlation energy is given by the value of the non-additive correlation functional. This functional is evaluated using the fluctuation–dissipation theorem aided by a formally exact decomposition of the response functions into subsystem contributions. FDE-vdW is derived in detail and several approximate schemes are proposed, which lead to practical implementations of the method. We show that FDE-vdW is Casimir-Polder consistent, i.e., it reduces to the generalized Casimir-Polder formula for asymptotic inter-subsystems separations. Pilot calculations of binding energies of 13 weakly bound complexes singled out from the S22 set show a dramatic improvement upon semilocal subsystem DFT, provided that an appropriate exchange functional is employed. The convergence of FDE-vdW with basis set size is discussed, as well as its dependence on the choice of associated density functional approximant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Periodic subsystem density-functional theory

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn–Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Analysis of Dynamical Peculiarities in Nanoalloys at Subsystems Level: Dynamical Degrees of Freedom, Temperature Differences, and the Chameleon Effect

Abstract A novel analysis of the dynamical behavior of nanoalloy systems, as represented by model Ni/Al 13‐atom clusters, over a broad range of energies that cover the stage‐wise transition of the systems from their solid‐like to liquid‐like state is presented. Conceptually, the analysis is rooted in partitioning the systems into judiciously chosen subsystems and characterizing the latter in terms of subsystem‐specific dynamical descriptors that include dynamical degrees of freedom , root‐mean‐square bond‐length fluctuation , and element‐specific subsystem temperature . The analysis reveals a host of intriguing new peculiarities in the dynamical behavior of the Ni/Al 13‐mers, among which are what we call the chameleon effect and the difference in the temperatures of the Ni and Al subsystems at high energies, a difference that strongly depends on the cluster composition and also changes with energy. These do not have an analog in pure Ni 13 and Al 13 and are explained in terms of the coupled effects of the difference between the masses of the Ni and Al atoms (the mass effect) and of the difference in the anharmonicity of the overall interaction potential as experienced by the Ni and Al subsystems of the clusters (the potential effect).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model

Subsystem density-functional theory (DFT) is a powerful and efficient alternative to Kohn-Sham DFT for large systems composed of several weakly interacting subunits. Here, we provide a systematic investigation of the spin-density distributions obtained in subsystem DFT calculations for radicals in explicit environments. This includes a small radical in a solvent shell, a {pi}-stacked guanine-thymine radical cation, and a benchmark application to a model for the special pair radical cation, which is a dimer of bacteriochlorophyll pigments, from the photosynthetic reaction center of purple bacteria. We investigate the differences in the spin densities resulting from subsystem DFT and Kohn-Sham DFT calculations. In these comparisons, we focus on the problem of overdelocalization of spin densities due to the self-interaction error in DFT. It is demonstrated that subsystem DFT can reduce this problem, while it still allows to describe spin-polarization effects crossing the boundaries of the subsystems. In practical calculations of spin densities for radicals in a given environment, it may thus be a pragmatic alternative to Kohn-Sham DFT calculations. In our calculation on the special pair radical cation, we show that the coordinating histidine residues reduce the spin-density asymmetry between the two halves of this system, while inclusion of a larger binding pocket model increases this asymmetry. The unidirectional energy transfer in photosynthetic reaction centers is related to the asymmetry introduced by the protein environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Locally coupled open subsystems: A formalism for affordable electronic structure calculations featuring fractional charges and size consistency

This manuscript introduces a methodology (within the Born-Oppenheimer picture) to compute electronic ground-state properties of molecules and solids/surfaces with fractionally occupied components. Given a user-defined division of the molecule into subsystems, our theory uses an auxiliary global Hamiltonian that is defined as the sum of subsystem Hamiltonians, plus the spatial integral of a second-quantized local operator that allows the electrons to be transferred between subsystems. This electron transfer operator depends on a local potential that can be determined using density functional approximations and/or other techniques such as machine learning. The present framework employs superpositions of tensor-product wave functions, which can satisfy size consistency and avoid spurious fractional charges at large bond distances. The electronic population of each subsystem is in general a positive real number and is obtained from wave-function amplitudes, which are calculated by means of ground-state matrix diagonalization (or matrix propagation in the time-dependent case). Furthermore, our method can provide pathways to explore charge-transfer effects in environments where dividing the molecule into subsystems is convenient and to develop computationally affordable electronic structure algorithms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Describing long-range charge-separation processes with subsystem density-functional theory

Long-range charge-transfer processes in extended systems are difficult to describe with quantum chemical methods. In particular, cost-effective (non-hybrid) approximations within time-dependent density functional theory (DFT) are not applicable unless special precautions are taken. Here, we show that the efficient subsystem DFT can be employed as a constrained DFT variant to describe the energetics of long-range charge-separation processes. A formal analysis of the energy components in subsystem DFT for such excitation energies is presented, which demonstrates that both the distance dependence and the long-range limit are correctly described. In addition, electronic couplings for these processes as needed for rate constants in Marcus theory can be obtained from this method. It is shown that the electronic structure of charge-separated states constructed by a positively charged subsystem interacting with a negatively charged one is difficult to converge — charge leaking from the negative subsystem to the positive one can occur. This problem is related to the delocalization error in DFT and can be overcome with asymptotically correct exchange–correlation (XC) potentials or XC potentials including a sufficiently large amount of exact exchange. We also outline an approximate way to obtain charge-transfer couplings between locally excited and charge-separated states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

SPECTROSCOPIC SUBSYSTEMS IN NEARBY WIDE BINARIES

Radial velocity (RV) monitoring of solar-type visual binaries has been conducted at the CTIO/SMARTS 1.5 m telescope to study short-period systems. The data reduction is described, and mean and individual RVs of 163 observed objects are given. New spectroscopic binaries are discovered or suspected in 17 objects, and for some of them the orbital periods could be determined. Subsystems are efficiently detected even in a single observation by double lines and/or by the RV difference between the components of visual binaries. The potential of this detection technique is quantified by simulation and used for statistical assessment of 96 wide binaries within 67 pc. It is found that 43 binaries contain at least one subsystem, and the occurrence of subsystems is equally probable in either primary or secondary components. The frequency of subsystems and their periods matches the simple prescription proposed by the author. The remaining 53 simple wide binaries with a median projected separation of 1300 AU have an RV difference distribution between their components that is not compatible with the thermal eccentricity distribution f (e) = 2e but rather matches the uniform eccentricity distribution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Fractionalization of subsystem symmetries in two dimensions

The fractionalization of global symmetry charges is a striking hallmark of topological quantum order. Here, we discuss the fractionalization of subsystem symmetries in two-dimensional topological phases. In line with previous no-go arguments, we show that subsystem symmetry fractionalization is not possible in many cases due to the additional rigid geometric structure of the symmetries. However, we identify a mechanism that allows fractionalization, involving global relations between macroscopically many symmetry generators. We find that anyons can fractionalize such relations, meaning that the total charge carried under all generators involved in the global relation is nontrivial, despite the fact that these generators multiply to the identity. We first discuss the general algebraic framework needed to characterize this type of fractionalization, and then explore this framework using a number of exactly solvable models with Z 2 topological order, including models having line and fractal symmetries. These models all showcase another necessary property of subsystem symmetry fractionalization: Fractionalized anyons must have restricted mobility when the symmetry is enforced, such that they are confined to a single line or point in the case of line and fractal symmetries, respectively. Looking forward, we expect that our identification of the importance of global relations in fractionalization will hold significance for the classification of phases with subsystem symmetries in all dimensions.

2-dimensional systems↗
DOE OSTI2012

Reactor Subsystem Simulation for Nuclear Hybrid Energy Systems

Nuclear Hybrid Energy Systems (NHES) could be a key part of the solution to achieving energy security, may provide reliable power availability even with increasing renewable energy penetration into the power grid, and may allow repurposing excess electricity in times of low demand. Incorporating a fission-based power source in a multi-output system (electricity and process heat) can offer significant advantages over carbon-based production sources, such as coal or natural gas, including reduction in atmospheric carbon emissions. In an integrated multi-output system, thermal energy from the nuclear reactor subsystem can be diverted to industrial applications in times of low electricity demand. High temperature, high quality heat from advanced reactor designs might be used for hydrogen production or synthetic fuel production (coal-to-liquid or natural gas-to-liquid processes). Low temperature heat from advanced reactor designs or the current and future fleet of light water reactors (LWRs) might be applied to desalination processes or be stored for later use in low temperature ammonia or hydrocarbon-based thermal cycles. The NHES research team is currently developing a dynamic simulation of an integrated hybrid energy system. A detailed simulation of proposed NHES architectures will allow initial computational demonstration of a tightly coupled NHES to identify key reactor subsystem requirements, identify candidate reactor technologies for a hybrid system, and identify key challenges to operation of the coupled system. This work will provide a baseline for later coupling of design-specific reactor models through industry collaboration. The modeling capability addressed in this report focuses on the reactor subsystem simulation. Many computational tools and methods are available for modeling a nuclear reactor, power conversion systems and associated process applications. One method is to develop a single program capable of modeling the entire system. Another is to combine two or more existing computer programs, each modeling a portion of the system for which it is validated, where the programs exchange information to compute the solution. The former method requires a lengthy development and verification and validation process. The latter method leverages industry standard software to reduce development and funding requirements. Preliminary system models have been developed by Idaho National Laboratory researchers and are currently being enhanced to assess integrated system performance given multiple sources (e.g., nuclear + wind) and multiple applications (i.e., electricity + process heat). Initial efforts to integrate a Fortran-based simulation of a small modular reactor (SMR) with the balance of plant model have been completed in FY12. This initial effort takes advantage of an existing SMR model developed at North Carolina State University to provide initial integrated system simulation for a relatively low cost. The SMR subsystem simulation details are discussed in this report.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Electron and Electron-Nuclear Dynamics of Open Quantum Subsystems

Leveraging an open-subsystem formulation of Density Functional Theory (DFT) we aim at describing periodic and molecular systems alike, including their electronic and nuclear dynamics. Subsystem DFT enables first principles simulations to approach realistic time- and length-scales, and most importantly sheds light on the dynamical behavior of complex systems. Taking subsystem DFT to the time domain allows us to inspect the electron dynamics of condensed-phase systems in real time. In liquids and interfaces, we observe all the relevant regimes proper of non-Markovian open quantum system dynamics, such as electronic energy transfer, and screening. In addition, the ab-initio modeling of system-bath interactions brought us to observe and justify the holographic time-dependent electron density theorem. Contrary to interactions between molecular (finite) systems, when molecules interact with metal or semiconductor surfaces the electron dynamics is strongly non-Markovian with dramatic repercussions to the molecule’s response to external perturbations. Metals and semiconductors typically have large polarizabilities, and even in a regime of low coupling their effect on impinging molecular species is significant–line broadening, peak shift, and intensity borrowing are observed, characterized, and explained in terms of inter-subsystem dynamical interactions and a many-body decomposition of the system’s density-density response function in a way that transcends the canons of Fermi Golden Rule.

33 ADVANCED PROPULSION SYSTEMS↗