Fundamental Thermodynamic Limits of Classical Reversible Computing via GKSL Superoperators with Multiple Asymptotic States.
Abstract not provided.
Shukla, Karpur↗
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Results for “thermodynamics of computing”
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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A Suite of Thermodynamic and Transport Properties for Computational Simulations with Hydrogen Isotopes.
Abstract not provided.
Shurtz, Randy↗
RASPA3
RASPA3, a molecular simulation code for computing adsorption and diffusion in nanoporous materials and thermodynamic and transport properties of fluids. It implements force field based classical Monte Carlo/molecular dynamics in various ensembles. RASPA3 is rewritten from the ground up in C++23 with speed and code readability in mind. Transition-matrix Monte Carlo is added to compute the density of states and free energies. The Monte Carlo code for rigid molecules is based on quaternions, and the atomic positions needed in the energy evaluation are recreated from the center of mass position and quaternion orientation. The expanded ensemble methodology for fractional molecules, with a scaling parameter λ between 0 and 1, now also keeps track of analytic expressions of dU/dλ, allowing independent verification of the chemical potential using thermodynamic integration. The source code is freely available under the MIT license on GitHub.
Dubbeldam, David↗
Thermodynamic and transport properties of fluids
Computer program subroutine FLUID calculates thermodynamic and transport properties of pure fluids in liquid, gas, or two-phase (liquid/gas) conditions. Program determines thermodynamic state from assigned values for temperature and density, pressure and density, temperature and pressure, pressure and entropy, or pressure and enthalpy.
Fessler, T. E.↗
Rapid computation of spectrally integrated non-local thermodynamic equilibrium limb emission
The interpretation of infrared radiance measurements made by satellite-borne limb-scanning broadband radiometers requires accurate and computationally fast techniques with which to evaluate the equation of radiative transfer. This requirement is made even more stringent when analyzing measurements of non-local thermodynamic equilibrium (non-LTE) emission from the terrestrial mesosphere and lower thermosphere. In principle, line-by-line calculations which explicitly account for the departure from thermodynamic equilibrium in both the source functions and the transmittances are necessary. In this paper we extend the emissivity growth approximation (EGA) technique developed for local thermodynamic equilibrium (LTE) limb radiance for the molecular oxygen dayglow (1.27 micrometers and 762 nm), ozone and carbon dioxide in the 9- to 11-micrometer spectral interval, carbon monoxide (4.6 micrometers), nitric oxide (5.3 micrometers), and the carbon dioxide bands (15 micrometers) are presented. Using the non-LTE form of the EGA, the spectrally integrated limb emission is calculated for 35 tangent heights in the mesosphere and lower thermosphere (a total of 1200 atmospheric layers) with line-by-line accuracy in approximately 0.35 s of CPU time on readily available desktop computer hardware, while the corresponding line-by-line calculations may require several minutes. The non-LTE EGA technique will allow kinetic temperature and minor constituend retrieval algorithms to readily include non-LTE efects limited only by the a priori knowledge of the departure from LTE in the observed bands.
Mlynczak, Martin G.↗
Computation of Kinetics for the Hydrogen/Oxygen System Using the Thermodynamic Method
A new method for predicting chemical rate constants using thermodynamics has been applied to the hydrogen/oxygen system. This method is based on using the gradient of the Gibbs free energy and a single proportionality constant D to determine the kinetic rate constants. Using this method the rate constants for any gas phase reaction can be computed from thermodynamic properties. A modified reaction set for the H/O system is determined. A11 of the third body efficiencies M are taken to be unity. Good agreement was obtained between the thermodynamic method and the experimental shock tube data. In addition, the hydrogen bromide experimental data presented in previous work is recomputed with M's of unity.
Marek, C. John↗
A computer simulation of the turbocharged turbo compounded diesel engine system: A description of the thermodynamic and heat transfer models
A computer simulation of the turbocharged turbocompounded direct-injection diesel engine system was developed in order to study the performance characteristics of the total system as major design parameters and materials are varied. Quasi-steady flow models of the compressor, turbines, manifolds, intercooler, and ducting are coupled with a multicylinder reciprocator diesel model, where each cylinder undergoes the same thermodynamic cycle. The master cylinder model describes the reciprocator intake, compression, combustion and exhaust processes in sufficient detail to define the mass and energy transfers in each subsystem of the total engine system. Appropriate thermal loading models relate the heat flow through critical system components to material properties and design details. From this information, the simulation predicts the performance gains, and assesses the system design trade-offs which would result from the introduction of selected heat transfer reduction materials in key system components, over a range of operating conditions.
Assanis, D. N.↗
Improved curve fits for the thermodynamic properties of equilibrium air suitable for numerical computation using time-dependent or shock-capturing methods, part 1
Simplified curve fits for the thermodynamic properties of equilibrium air were devised for use in either the time-dependent or shock-capturing computational methods. For the time-dependent method, curve fits were developed for p = p(e, rho), a = a(e, rho), and T = T(e, rho). For the shock-capturing method, curve fits were developed for h = h(p, rho) and T = T(p, rho). The ranges of validity for these curves fits were for temperatures up to 25,000 K and densities from 10 to the minus 7th power to 10 to the 3d power amagats. These approximate curve fits are considered particularly useful when employed on advanced computers such as the Burroughs ILLIAC 4 or the CDC STAR.
Tannehill, J. C.↗
Probabilistic Analysis of Gas Turbine Field Performance
A gas turbine thermodynamic cycle was computationally simulated and probabilistically evaluated in view of the several uncertainties in the performance parameters, which are indices of gas turbine health. Cumulative distribution functions and sensitivity factors were computed for the overall thermal efficiency and net specific power output due to the thermodynamic random variables. These results can be used to quickly identify the most critical design variables in order to optimize the design, enhance performance, increase system availability and make it cost effective. The analysis leads to the selection of the appropriate measurements to be used in the gas turbine health determination and to the identification of both the most critical measurements and parameters. Probabilistic analysis aims at unifying and improving the control and health monitoring of gas turbine aero-engines by increasing the quality and quantity of information available about the engine's health and performance.
Gorla, Rama S. R.↗
Computing Free Energies with Fluctuation Relations on Quantum Computers
As a central thermodynamic property, free energy enables the calculation of virtually any equilibrium property of a physical system, allowing for the construction of phase diagrams and predictions about transport, chemical reactions, and biological processes. Thus, methods for efficiently computing free energies, which in general is a difficult problem, are of great interest to broad areas of physics and the natural sciences. The majority of techniques for computing free energies target classical systems, leaving the computation of free energies in quantum systems less explored. Recently developed fluctuation relations enable the computation of free energy differences in quantum systems from an ensemble of dynamic simulations. While performing such simulations is exponentially hard on classical computers, quantum computers can efficiently simulate the dynamics of quantum systems. Here, we present an algorithm utilizing a fluctuation relation known as the Jarzynski equality to approximate free energy differences of quantum systems on a quantum computer. In this work we discuss under which conditions our approximation becomes exact, and under which conditions it serves as a strict upper bound. Furthermore, we successfully demonstrate a proof of concept of our algorithm using the transverse field Ising model on a real quantum processor. As quantum hardware continues to improve, we anticipate that our algorithm will enable computation of free energy differences for a wide range of quantum systems useful across the natural sciences.
97 MATHEMATICS AND COMPUTING↗
THERMODYNAMIC PROPERTIES OF SRF NIOBIUM
Bulk and thin films of niobium are the materials of choice in fabricating superconducting radio frequency (SRF) cavities for modern particle accelerators and quantum computing applications. The thermodynamic properties of Nb are of particular interest in heat management in cryogenic environments. Here, we report the results of measurements of the thermodynamic properties of niobium used in the fabrication of SRF cavities. The temperature and magnetic field dependence of thermal conductivity, Seebeck coefficient, and specific heat capacity was measured on bulk niobium samples.
Dhakal, Pashupati↗
An approximate inviscid radiating flow field analysis for outer planet entry probes
An approximate computational technique has been developed for predicting inviscid, radiating flows about blunt probes entering atmospheres consisting of hydrogen and helium. The technique is rapid and versatile and is well suited for performing parametric trade studies for outer planet entries. Details of the computational technique, the thermodynamic correlations, the 58-step absorption coefficient model and the analytic shock shape equations are discussed. Good comparisons of the radiative heating computed by the approximate method and by detailed calculations are obtained.
Zoby, E. V.↗
Comparison of two pressure–temperature equilibration methods
We compare and contrast the traditionally used method of solving the pressure–temperature equilibration problem in hydrodynamics, where specific internal energy and density are considered independent variables, with a different method where pressure and temperature are independent variables. With the goal of examining the robustness of the two methods as the number of components increases, we examine 2-, 4-, 6-, and 8-component systems. After equilibrating more than 10 4 initial conditions for each system using both methods, we demonstrate that the latter method constrains the search space by lowering its dimensionality and forces a better initial guess, resulting in a higher probability of convergence to solution with fewer, cheaper iterations.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Uncertainty analysis of correlated parameters in automated reaction mechanism generation
Abstract Uncertainty analysis is a useful tool for inspecting and improving detailed kinetic mechanisms because it can identify the greatest sources of model output error. Owing to the very nonlinear relationship between kinetic and thermodynamic parameters and computed concentrations, model predictions can be extremely sensitive to uncertainties in some parameters while uncertainties in other parameters can be irrelevant. Error propagation becomes even more convoluted in automatically generated kinetic models, where input uncertainties are correlated through kinetic rate rules and thermodynamic group values. Local and global uncertainty analyses were implemented and used to analyze error propagation in Reaction Mechanism Generator (RMG), an open‐source software for generating kinetic models. A framework for automatically assigning parameter uncertainties to estimated thermodynamics and kinetics was created, enabling tracking of correlated uncertainties. Local first‐order uncertainty propagation was implemented using sensitivities computed natively within RMG. Global uncertainty analysis was implemented using adaptive Smolyak pseudospectral approximations as implemented in the MIT Uncertainty Quantification Library to efficiently compute and construct polynomial chaos expansions to approximate the dependence of outputs on a subset of uncertain inputs. Cantera was used as a backend for simulating the reactor system in the global analysis. Analyses were performed for a phenyldodecane pyrolysis model. Local and global methods demonstrated similar trends; however, many uncertainties were significantly overestimated by the local analysis. Both local and global analyses show that correlated uncertainties based on kinetic rate rules and thermochemical groups drastically reduce a model's degrees of freedom and have a large impact on the determination of the most influential input parameters. These results highlight the necessity of incorporating uncertainty analysis in the mechanism generation workflow.
Gao, Connie W.↗
Flowfield computation of an aerobrake orbital transfer vehicle
Viscous real gas and ideal gas supersonic flowfields over the forebody of a aeroassisted orbital transfer vehicle are determined using a unsteady factored implicit algorithm. Air in chemical equilibrium is considered and its local thermodynamic properties are computed by an equilibrium composition method. Numerical solutions are obtained for both real and ideal gases at a Mach number of 30 and at angles of attack up to 20 degrees. Shock stand-off distances and surface pressure distributions are presented for the gas models with and without viscous effects. For the freestream conditions considered, viscous effects dominate the flow.
Balakrishnan, A.↗
Atomic-scale mechanism of carbon nucleation from a deep crustal fluid by replica exchange reactive molecular dynamics simulation
Here we present a mechanistic model of carbon nucleation and growth from a fluid at elevated temperature (T) and pressure conditions, typical of those found in the shallow Earth’s lithosphere. Our model uses a replica exchange reactive molecular dynamics framework in which molecular configurations are swapped between adjacent T replica at regular intervals according to underlying statistical mechanics. This framework allows predicting complex molecular structures and thermodynamics while remaining computationally efficient. Here we simulate the reactivity of an unstable mixture of CO 2 and CH 4 at 1000 K and 1 GPa. We find that the path to thermodynamic equilibrium is initially entropy-driven, producing a diversity of short-lived species, including various alcohols with intermediate carbon oxidation states. Cyclic and polycyclic radicals that are sometimes resonance-stabilized form next and set the stage for carbon nucleation. The carbon exsolution process releases abundant water, is exothermic and starts with the nucleation of a large aggregate of hydrogenated graphene flakes from covalently bonded polycyclic units. The carbon backbone of this nucleus subsequently grows into a hydrogen-depleted fullerene-like structure, before evolving toward a partially bilayered graphene layer. Overall, our results show that the mechanism of graphitic C formation is certainly not bimolecular, and that it may involve a combination of key condensation and radical chain reactions. This will help understand the isotopic, and reactive characteristics of carbon-bearing fluids during their upward transit through the Earth’s mantle and crust. Moreover, the mechanistic insights outlined here present intriguing similarities with the process of soot and interstellar dust formation, which suggests that the widespread distribution of abiotic polyaromatic and graphitic material on Earth and beyond may reflect the prevalence of a fundamental chemical pathway.
58 GEOSCIENCES↗
Kinematic Stirling Engine Performance
Computer program developed for analyzing thermodynamic characteristics of kinematic Stirling engine. Computes time-varying piston positions, pressures, and gas temperatures in each of gas-control volumes into which engine working space is divided. Engine performance characterized by calculations of power and efficiency (both indicated and brake). Inputs to code are engine geometrical parameter, engine-operating conditions, and indexes that specify various options available.
Tew, J. R. C.↗
Enabling Nuclear and Solar Thermal Propulsion with the Computational Laboratory: Faster and Cheaper Materials Characterization
Nuclear and solar thermal propulsion offer enhanced efficiencies for in-space travel which may open up the outer Solar System to both crewed and automated craft. However, these advanced propulsion systems require cutting-edge materials which are often not easily tested in the laboratory. Ab initio thermodynamics and other computational methods offer a way to test materials at high pressures and temperatures more quickly, and with reduced cost. Here, several case studies are presented which highlight the utility of modern simulation techniques. First, an extensive thermodynamic study was performed at the ab initio level to elucidate the role of hot hydrogen flow on the erosion of four refractory carbides to examine their appropriateness for use as channel coatings. A detailed analysis of reaction products informs estimates of erosion which are validated in comparison with heritage NERVA data. Specific material suggestions are made for both nuclear and solar designs. Secondly, we examined the mechanical behavior and chemical stability of various components of an idealized nuclear cermet core design using techniques spanning from the atomic to microscale. Next, the mechanical and chemical behavior of tungsten (a potential matrix material) and the stability of uranium mononitride (a potential ceramic fuel element), are characterized in the presence of hydrogen and at elevated temperatures with ab initio thermodynamics. Finally, the mechanical response and failure of tungsten under tensile strain is simulated at the micron scale with a combined finite element and dislocation dynamics approach. The resultant stress-strain data agrees well with experiments and leads to a workflow which can incorporate ab initio thermodynamic data into micron-scale simulations and thus provide real-world relevant estimates of erosion and stress-strain behavior. The power of this framework and our plans to use it in the future will be discussed.
William C Tucker↗