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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Efficient Implementation for Unitary Coupled Cluster State Preparation for Near-Term Quantum Computers

Unitary coupled cluster theory (UCC) is a common wave function ansatz for quantum simulation of molecular electronic structure using the variational quantum eigenvalue solver (VQE). Even for small molecules using a double-ζ basis, the number of variational parameters required to minimize the electronic energy (i.e., optimize the circuit) is large and beyond the reach of current quantum computers. For example, a circuit simulating C2 using the UCCSD ansatz and the cc-pVDZ basis set with frozen-core will require over 10,000 variational parameters and a Hilbert space of over 10^8 determinants. To make progress on simulating such molecular systems on near-term quantum computers, we explore how much of the optimization can be approximately prepared with classical simulation while reducing the number of optimization steps performed on a quantum device. Recently, Chen, Cheng, and Freericks [J. Chem. Theory Comput. 2021, 17, 841-847] presented an algorithm for the factorized form of the UCC ansatz that allows for efficient UCC optimizations on classical hardware. We flip the algorithm around and use it to prepare approximate quantum circuits for systems that require a large number of qubits to represent. We will present results from our implementation and discuss strategies for incorporating this implementation for algorithms involving near-term quantum computers.

J Wayne Mullinax↗
NASA NTRSDate not supplied

Efficient Implementation for Unitary Coupled Cluster State Preparation for Near-Term Quantum Computers

Unitary coupled cluster theory (UCC) is a common wave function ansatz for quantum simulation of molecular electronic structure using the variational quantum eigenvalue solver (VQE). Even for small molecules using a double-ζ basis, the number of variational parameters required to minimize the electronic energy (i.e., optimize the circuit) is large and beyond the reach of current quantum computers. For example, a circuit simulating C2 using the UCCSD ansatz and the cc-pVDZ basis set with frozen-core will require over 10,000 variational parameters and a Hilbert space of over 10^(8) determinants. To make progress on simulating such molecular systems on near-term quantum computers, we explore how much of the optimization can be approximately prepared with classical simulation while reducing the number of optimization steps performed on a quantum device. Recently, Chen, Cheng, and Freericks [J. Chem. Theory Comput. 2021, 17, 841-847] presented an algorithm for the factorized form of the UCC ansatz that allows for efficient UCC optimizations on classical hardware. We flip the algorithm around and use it to prepare approximate quantum circuits for systems that require a large number of qubits to represent. We will present results from our implementation and discuss strategies for incorporating this implementation for algorithms involving near-term quantum computers.

Quantum Computing↗
NASA NTRSDate not supplied

Efficient Implementation for Unitary Coupled Cluster State Preparation for Near-Term Quantum Computers

Unitary coupled cluster theory (UCC) is a common wave function ansatz for quantum simulation of molecular electronic structure using the variational quantum eigenvalue solver (VQE). Even for small molecules using a double-ζ basis, the number of variational parameters required to minimize the electronic energy (i.e., optimize the circuit) is large and beyond the reach of current quantum computers. For example, a circuit simulating C2 using the UCCSD ansatz and the cc-pVDZ basis set with frozen-core will require over 10,000 variational parameters and a Hilbert space of over 10^(8) determinants. To make progress on simulating such molecular systems on near-term quantum computers, we explore how much of the optimization can be approximately prepared with classical simulation while reducing the number of optimization steps performed on a quantum device. Recently, Chen, Cheng, and Freericks [J. Chem. Theory Comput. 2021, 17, 841-847] presented an algorithm for the factorized form of the UCC ansatz that allows for efficient UCC optimizations on classical hardware. We flip the algorithm around and use it to prepare approximate quantum circuits for systems that require a large number of qubits to represent. We will present results from our implementation and discuss strategies for incorporating this implementation for algorithms involving near-term quantum computers.

Quantum Computing↗
NASA NTRSDate not supplied

Ab initio ground states of strongly-correlated materials on quantum computers

The accurate first-principles description of strongly-correlated materials is an important and challenging problem in condensed matter physics. Ab initio downfolding has emerged as a way of deriving accurate many-body Hamiltonians including strong correlations, representing a subspace of interest of a material, using density functional theory calculations as a starting point. However, the solution of these material-specific models can scale exponentially on classical computers, constituting a challenge. Here we propose that utilizing quantum computers for obtaining the properties of downfolded Hamiltonians yields an accurate description of the ground state properties of strongly-correlated systems, while circumventing the exponential scaling problem. We benchmark the solution of Hubbard-like models obtained through downfolding by utilizing a classical tensor network implementation of variational quantum eigensolvers (VQE), and we reveal a strategy for driving the optimization through a hybrid minimization of the energy and maximization of the overlap with an approximate solution obtained through low-cost computational methods. This results in a reduction of the energy error by orders of magnitude compared to conventional VQE approaches, and allows us to reproduce long-range correlations for the first time. We demonstrate our first-principles approach for diverse strongly-correlated materials, correctly predicting the antiferromagnetic state of one-dimensional cuprate Ca 2 CuO 3 , the excitonic ground state of monolayer WTe2, and the charge-ordered state of correlated metal SrVO 3 . Our efficient computational implementation allows us to simulate large systems with up to 54 qubits and encompassing up to four correlated bands, which is indicative of the complexity that our framework can address.

Antonios M Alvertis↗
NASA NTRS1991

Optimum rocket propulsion for energy-limited transfer

In order to effect large-scale return of extraterrestrial resources to Earth orbit, it is desirable to optimize the propulsion system to maximize the mass of payload returned per unit energy expended. This optimization problem is different from the conventional rocket propulsion optimization. A rocket propulsion system consists of an energy source plus reaction mass. In a conventional chemical rocket, the energy source and the reaction mass are the same. For the transportation system required, however, the best system performance is achieved if the reaction mass used is from a locally available source. In general, the energy source and the reaction mass will be separate. One such rocket system is the nuclear thermal rocket, in which the energy source is a reactor and the reaction mass a fluid which is heated by the reactor and exhausted. Another energy-limited rocket system is the hydrogen/oxygen rocket where H2/O2 fuel is produced by electrolysis of water using a solar array or a nuclear reactor. The problem is to choose the optimum specific impulse (or equivalently exhaust velocity) to minimize the amount of energy required to produce a given mission delta-v in the payload. The somewhat surprising result is that the optimum specific impulse is not the maximum possible value, but is proportional to the mission delta-v. In general terms, at the beginning of the mission it is optimum to use a very low specific impulse and expend a lot of reaction mass, since this is the most energy efficient way to transfer momentum. However, as the mission progresses, it becomes important to minimize the amount of reaction mass expelled, since energy is wasted moving the reaction mass. Thus, the optimum specific impulse will increase with the mission delta-v. Optimum I(sub sp) is derived for maximum payload return per energy expended for both the case of fixed and variable I(sub sp) engines. Sample missions analyzed include return of water payloads from the moons of Mars and of Saturn.

Zuppero, Anthony↗
NASA NTRS1999

Development of Analysis Methods for Designing with Composites

The project involved the development of new analysis methods to achieve efficient design of composite structures. We developed a complex variational formulation to analyze the in-plane and bending coupling response of an unsymmetrically laminated plate with an elliptical cutout subjected to arbitrary edge loading as shown in Figure 1. This formulation utilizes four independent complex potentials that satisfy the coupled in-plane and bending equilibrium equations, thus eliminating the area integrals from the strain energy expression. The solution to a finite geometry laminate under arbitrary loading is obtained by minimizing the total potential energy function and solving for the unknown coefficients of the complex potentials. The validity of this approach is demonstrated by comparison with finite element analysis predictions for a laminate with an inclined elliptical cutout under bi-axial loading.The geometry and loading of this laminate with a lay-up of [-45/45] are shown in Figure 2. The deformed configuration shown in Figure 3 reflects the presence of bending-stretching coupling. The validity of the present method is established by comparing the out-of-plane deflections along the boundary of the elliptical cutout from the present approach with those of the finite element method. The comparison shown in Figure 4 indicates remarkable agreement. The details of this method are described in a manuscript by Madenci et al. (1998).

Madenci, E.↗
NASA NTRS1977

Procedure for minimizing the cost per watt of photovoltaic systems

A general analytic procedure is developed that provides a quantitative method for optimizing any element or process in the fabrication of a photovoltaic energy conversion system by minimizing its impact on the cost per watt of the complete system. By determining the effective value of any power loss associated with each element of the system, this procedure furnishes the design specifications that optimize the cost-performance tradeoffs for each element. A general equation is derived that optimizes the properties of any part of the system in terms of appropriate cost and performance functions, although the power-handling components are found to have a different character from the cell and array steps. Another principal result is that a fractional performance loss occurring at any cell- or array-fabrication step produces that same fractional increase in the cost per watt of the complete array. It also follows that no element or process step can be optimized correctly by considering only its own cost and performance

Redfield, D.↗
NASA NTRS1976

Aerodynamics as a subway design parameter

A parametric sensitivity study has been performed on the system operational energy requirement in order to guide subway design strategy. Aerodynamics can play a dominant or trivial role, depending upon the system characteristics. Optimization of the aerodynamic parameters may not minimize the total operational energy. Isolation of the station box from the tunnel and reduction of the inertial power requirements pay the largest dividends in terms of the operational energy requirement.

Kurtz, D. W.↗
NASA NTRS1992

Real-valued composite filters for correlation-based optical pattern recognition

Advances in the technology of optical devices such as spatial light modulators (SLMs) have influenced the research and growth of optical pattern recognition. In the research leading to this report, the design of real-valued composite filters that can be implemented using currently available SLMs for optical pattern recognition and classification was investigated. The design of real-valued minimum average correlation energy (RMACE) filter was investigated. Proper selection of the phase of the output response was shown to reduce the correlation energy. The performance of the filter was evaluated using computer simulations and compared with the complex filters. It was found that the performance degraded only slightly. Continuing the above investigation, the design of a real filter that minimizes the output correlation energy and the output variance due to noise was developed. Simulation studies showed that this filter had better tolerance to distortion and noise compared to that of the RMACE filter. Finally, the space domain design of RMACE filter was developed and implemented on the computer. It was found that the sharpness of the correlation peak was slightly reduced but the filter design was more computationally efficient than the complex filter.

Rajan, P. K.↗
NASA NTRS2019

Thermal design and validation of Mars 202 gas Dust Removal Tool (gDRT)

As part of the science goals for the planned Mars 2020 mission, two instruments, PIXL and SHERLOC, intend to study the Mars surface at a close scale. These two instruments are planned to be used on smooth rock surfaces that are free of dust and other particles. Such surfaces are prepared by using a drill with an abrading drill bit; residual dust and particles are then blown away using a compressed gas system—the Gas Dust Removal Tool (gDRT). Early in the design process a risk of valve leakage below the vendor’s -20C rating was identified. To mitigate this risk a parallel path was implemented: 1) qualify the valves to operate at -135C, and 2) develop thermal control capability to elevated temperatures in case qualification efforts are unsuccessful. While qualification efforts are ongoing, it is expected that the valves will be qualified to an operating temperature of -135C. In the event that qualification is not successful, thermal control has been realized via a thermally isolated valve configuration and thermostatically controlled heaters. Thermal testing of gDRT has validated this design and enabled thermal model correlation in order to provide more accurate survival energy predictions. The resulting energy consumption for heating the valves at the Jezero landing site represents a minimal impact to the Rover energy budget.

Novak, Keith↗
NASA NTRS2022

Towards Finding Energy Efficient Paths for Hybrid Airships in the Atmosphere of Venus

This paper presents a solution to the motion planning problem for an autonomous airship under superrotation winds of the Venusian atmosphere. The airship uses both buoyancy and aerodynamic lift to control its altitude. In addition, solar panels distributed over the aircraft provide energy to the propellers and allow for battery recharging. Our approach uses a sampling-based planner that relies on Dubins’ Airplane paths deformed under the influence of the winds to create a tree of kinematically feasible trajectories. We use the battery state to prune energetically unfeasible trajectories and we propose a cost function that accounts for the energy expenditure of the propulsive system and that considers battery charging by using the Economics notion of opportunity cost. The method is illustrated through a series of simulations that show how the vehicle takes longer and high-altitude paths to minimize the use of energy and favor battery recharge. Our results also show that naive trajectories are not feasible in terms of energy, justifying the need for more efficient solutions.

Bernardo Martinez R. Jr↗
NASA NTRS1976

Sensitivity of inelastic response to numerical integration of strain energy

The exact solution to the quasi-static, inelastic response of a cantilever beam of rectangular cross section subjected to a bending moment at the tip is obtained. The material of the beam is assumed to be linearly elastic-linearly strain-hardening. This solution is then compared with three different numerical solutions of the same problem obtained by minimizing the total potential energy using Gaussian quadratures of two different orders and a Newton-Cotes scheme for integrating the strain energy of deformation. Significant differences between the exact dissipative strain energy and its numerical counterpart are emphasized. The consequence of this on the nonlinear transient responses of a beam with solid cross section and that of a thin-walled beam on elastic supports under impulsive loads are examined.

Kamat, M. P.↗
NASA NTRS2010

In the Beginning...

Having just emerged from the warmest decade on record and watching as the oceans acidify and sea level rises, global resources peak, the world's population continues to climb, and nearly half of all known species face extinction by the end of the century. We stand on the threshold of one of the most important transition in human history-the transition from hunting-and-gathering our energy to cultivating sustainable, carbon-neutral, environmentally-friendly energy supplies. Can we develop an alternative to fossil fuels in time to make a difference for our children and the "children" of all species? NASA puts people into outer space, where all resources (food, water, air, pressure, gravity, energy) are limited and far away and where conditions (temperature, radiation, vacuum) are problematic and dangerous-the life expectancy of an unprotected astronaut (physically exposed to the space environment) is 15 seconds. Therefore, by necessity, NASA has explored and developed "life-support systems" that optimize the use of resources, minimize the use of energy, and recycle, refurbish, re-use everything that on earth would be considered a waste material. Emerging from the legacy of life-support systems, the NASA OMEGA project uses microalgae, municipal wastewater, and the encroaching oceans to address our global needs for a sustainable, carbon-neutral, environmentally friendly energy supply that does not compete with agriculture. The OMEGA project is focused on producing aviation fuel, treating municipal wastewater, and sequestering carbon dioxide. More generally, however, OMEGA is an example of an "ecology of technologies" in which all processes are integrated and inter-dependent and wastes become resources. From a NASA perspective, the OMEGA project is also a reminder that "we are not passengers on Spaceship Earth, we are the crew."

Trent, Jonathan↗
NASA NTRS1991

A potential energy surface for the process H2 + H2O yielding H + H + H2O - Ab initio calculations and analytical representation

Extensive ab initio calculations on the ground state potential energy surface of H2 + H2O were performed using a large contracted Gaussian basis set and a high level of correlation treatment. An analytical representation of the potential energy surface was then obtained which reproduces the calculated energies with an overall root-mean-square error of only 0.64 mEh. The analytic representation explicitly includes all nine internal degrees of freedom and is also well behaved as the H2 dissociates; it thus can be used to study collision-induced dissociation or recombination of H2. The strategy used to minimize the number of energy calculations is discussed, as well as other advantages of the present method for determining the analytical representation.

Schwenke, David W.↗
NASA NTRS1983

Efficient computerized model for dynamic analysis of energy conversion systems

In searching for the optimum parameters that minimize the total life cycle cost of an energy conversion system, various combinations of components are examined and the resulting system performance and associated economics are studied. The systems performance and economics simulation computer program (SPECS) was developed to fill this need. The program simulates the fluid flow, thermal, and electrical characteristics of a system of components on a quasi-steady state basis for a variety of energy conversion systems. A unique approach is used in which the set of characteristic equations is solved by the Newton-Raphson technique. This approach eliminates the tedious iterative loops which are found in comparable programs such as TRNSYS or SOLTES-1. Several efficient features were also incorporated such as the centralized control and energy management scheme, and analogous treatment of energy flow in electrical and mechanical components, and the modeling of components of similar fundamental characteristics using generic subroutines. Initial tests indicate that this model can be used effectively with a relatively small number of time steps and low computer cost.

Hughes, R. D.↗
NASA NTRS1983

Methods of reducing energy consumption of the oxidant supply system for MHD/steam power plants

An in-depth study was conducted to identify possible improvements to the oxidant supply system for combined cycle MHD power plants which would lead to higher thermal efficiency and reduction in the cost of electricity, COE. Results showed that the oxidant system energy consumption could be minimized when the process was designed to deliver a product O2 concentration of 70 mole percent. The study also led to the development of a new air separation process, referred to as liquid pumping and internal compression. MHD system performance calculations show that the new process would permit an increase in plant thermal efficiency of 0.6 percent while allowing more favorable tradeoffs between magnetic energy and oxidant system capacity requirements.

A. J Juhasz↗
NASA NTRS1983

Methods of reducing energy consumption of the oxidant supply system for MHD/steam power plants

An in-depth study was conducted to identify possible improvements to the oxidant supply system for combined cycle MHD power plants which would lead to higher thermal efficiency and reduction in the cost of electricity, COE. Results showed that the oxidant system energy consumption could be minimized when the process was designed to deliver a product O2 concentration of 70 mole percent. The study also led to the development of a new air separation process, referred to as 'liquid pumping and internal compression'. MHD system performance calculations show that the new process would permit an increase in plant thermal efficiency of 0.6 percent while allowing more favorable tradeoffs between magnetic energy and oxidant system capacity requirements.

Juhasz, A. J.↗