SEARCH · Engineering Papers

Results for “reversible 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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 145 records · Page 8

All sources NASA NTRS DOE OSTI

DOE OSTI2025

Permeate fluxes from desalination of brines and produced waters: A reactive transport modeling study

The increasing interest in the use of membrane systems to desalinate inland brackish water, agricultural drainage, and industrially produced wastewater demands improved means of predicting desalination system performance under variable feedwater compositions. The interaction among water flow, solute transport, and chemical composition in these systems impacts permeate flux evolution. Here, an established multicomponent reactive transport simulator that accounts for these coupled processes is applied to compute osmotic pressure and permeate fluxes in reverse osmosis (RO) systems. The model is first validated by predicting permeate fluxes for a set of benchtop crossflow experiments subject to a range of feed flow rates and compositions, under fouling and non-fouling conditions. Results compare favorably with measured data that show that solutions with similar total dissolved solids concentrations but different compositions result in different permeate fluxes. The model is then applied to predict permeate fluxes from the desalination of produced waters using a commercial spiral wound RO module. For NaCl-dominant brines, at total dissolved salt concentrations (TDS) below about 70 g/L, permeate fluxes are inversely proportional to water mole fraction as the latter is a reasonable approximation of water activity (i.e. ideal mixing). In the case of Ca–Cl-, Na–CO3- and Na–SO4-dominant brines below about 70 g/L TDS, this relationship does not hold as well and tends to overpredict osmotic pressure and thus underpredict permeate fluxes. However, the opposite becomes true at higher TDS values for typical produced waters. The scaling potential of these waters is also computed by allowing the precipitation of minerals above their saturation limit on the RO membrane. This work demonstrates how reactive transport models developed for the analysis of waters from geological systems can be extended to improve process design, optimization, and control in desalination systems from produced waters and beyond.

Molins, Sergi↗

DOE OSTI2020

Method of information entropy for convergence assessment of molecular dynamics simulations

The lack of a reliable method to evaluate the convergence of molecular dynamics simulations has contributed to discrepancies in different areas of molecular dynamics. Here, the method of information entropy is introduced to molecular dynamics for stationarity assessment. The Shannon information entropy formalism is used to monitor the convergence of the atom motion to a steady state in a continuous spatial domain and is also used to assess the stationarity of calculated multidimensional fields such as the temperature field in a discrete spatial domain. It is demonstrated in this work that monitoring the information entropy of the atom position matrix provides a clear indicator of reaching steady state in radiation damage simulations, non-equilibrium molecular dynamics thermal conductivity computations, and simulations of Poiseuille and Couette flow in nanochannels. A main advantage of the present technique is that it is non-local and relies on fundamental quantities available in all molecular dynamics simulations. Unlike monitoring average temperature, the technique is applicable to simulations that conserve total energy such as reverse non-equilibrium molecular dynamics thermal conductivity computations and to simulations where energy dissipates through a boundary as in radiation damage simulations. The method is applied to simulations of iron using the Tersoff/ZBL splined potential, silicon using the Stillinger–Weber potential, and to Lennard–Jones fluid. Its applicability to both solids and fluids shows that the technique has potential for generalization to other areas in molecular dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2020

Origin of mean-field behavior in an elastic Ising model

Simple elastic models of spin-crossover compounds are known empirically to exhibit classical critical behavior. Here, we demonstrate how the long-range interactions responsible for this behavior arise naturally upon integrating out mechanical fluctuations of such a model. A mean-field theory applied to the resulting effective Hamiltonian quantitatively accounts for both thermodynamics and kinetics observed in computer simulations, including a barrier to magnetization reversal that grows extensively with system size. For nanocrystals, which break translational symmetry, a straightforward extension of mean-field theory yields similarly accurate results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

pnnl/arena

CFA ARENA is a novel programming model with the support of a runtime targeting asynchronous data-centric execution paradigm in a distributed system. All the machine nodes in ARENA are connected by a ring network to bring the specialized computation to the data rather than the reverse to minimize data movement. The programming interfaces are implemented using C++

Tan, Cheng↗

DOE OSTI2024

Towards reverse mode automatic differentiation of Kokkos-based codes

Derivative computation is a key component of optimization, sensitivity analysis, uncertainty quantification, and the solving of nonlinear problems. Automatic differentiation (AD) is a powerful technique for evaluating such derivatives, and in recent years, has been integrated into programming environments such as Jax, PyTorch, and TensorFlow to support derivative computations needed for training of machine learning models, facilitating wide-spread use of these technologies. The C++ language has become the de facto standard for scientific computing due to numerous factors, yet language complexity has made the wide-spread adoption of AD technologies for C++ difficult, hampering the incorporation of powerful differentiable programming approaches into C++ scientific simulations. This is exacerbated by the increasing emergence of architectures, such as GPUs, with limited memory capabilities and requiring massive thread-level concurrency. C++ AD tools must effectively use these environments to bring novel scientific simulations to next-generation DOE experimental and observational facilities. In this project, we investigated source transformation-based automatic differentiation using LLVM compiler infrastructure to automatically generate portable and efficient gradient computations of Kokkos-based code. We have demonstrated that our proposed strategy is feasible by investigating the usage of a prototype LLVM-based source transformation tool to generate gradients of simple functions made of sequences of simple Kokkos parallel regions. Speedups of up to 500x compared to Sacado were observed on NVIDIA V100 GPU.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1986

Partial redistribution effects in the formation of hydrogen lines in quiescent prominences

Departures from complete frequency redistribution (CRD) in hydrogen lines are investigated for solar prominences. Partial redistribution effects (PRD) are found both in the wings (their already known lowering) and in the central part of the L alpha line; a new feature is evidenced here: the partially coherent scattering in the near wings of the line leads to a double-peaked profile mirroring the incident solar radiation. With a low density model, we obtain a good agreement with OSO 8 observed profiles. On the contrary, the PRD computed L beta profile (lower density, no reversal) departs from the observed one, a result which calls for more progress in terms of non-LTE transfer and modelling.

Heinzel, P.↗

NASA NTRS1988

Current sheet crossings in the distant magnetotail

A computer search of crossings of the field reversal region in the middle of the distant magnetotail has been done with ISEE-3 data. It is found that the instantaneous direction of the magnetic field at the crossings Bz is northward on average at a distance of 220 earth radii, with moderate values of the plasma flow. This result suggests that the magnetic field lines are closed; since the flow is tailward, the Dungey (1961) model with a steady state reconnection line across the magnetotail earthward of the spacecraft is invalidated. The present result gives strong support to a model in which tailward boundary layer flow provides the viscous interaction proposed by Axford and Hines (1961). At higher values of the plasma velocity, negative values of Bz are found.

Heikkila, W. J.↗

DOE OSTI2022

RanCompute: Computational Security in Embedded Devices via Random Input and Output Encodings

An embedded device in an insecure environment is subject to additional security risk through capture and reverse-engineering by a capable adversary. If this device contains a microchip performing sensitive computations, capture of the chip may leak functionality to an adversary. In this paper we propose a novel method in which we randomly encode the input operands and the outputs of a computation, thus not revealing the arithmetic operations being performed. The operations are sequenced in a graph representing the overall application. Once the initialization values are overwritten and lost, the results of these computations are indecipherable by the device performing the calculations as well as by any adversary. The result is transmitted back to a secure server which has stored the initialization values and so can decode the results which appear random to the adversary.

Embedded computing↗

NASA NTRS1972

A study of jet impingement on curved surfaces followed by oblique introduction into a freestream flow

An experimental investigation of the temperature and velocity fields generated by a two-dimensional transverse jet was conducted. An approximate analysis of a deflected radial plane jet was developed. An analytical model of aircraft ingestion was extended to include computation of the inlet flow field. An investigation of the use of flaps as thrust reversers was initiated. Analyses of the impingement of a round incompressible and a round compressible jet on a arbitrary axisymmetric surface were completed. A computer study of the effects on performance of thrust reverser geometry was completed and the results compared with existing data. An experimental investigation of three-dimensional jet impingement on nonplane surfaces was also initiated.

Tatom, J. W.↗

DOE OSTI2023

Engineering and characterization of carbohydrate‐binding modules for imaging cellulose fibrils biosynthesis in plant protoplasts

Abstract Carbohydrate binding modules (CBMs) are noncatalytic domains that assist tethered catalytic domains in substrate targeting. CBMs have therefore been used to visualize distinct polysaccharides present in the cell wall of plant cells and tissues. However, most previous studies provide a qualitative analysis of CBM‐polysaccharide interactions, with limited characterization of engineered tandem CBM designs for recognizing polysaccharides like cellulose and limited application of CBM‐based probes to visualize cellulose fibrils synthesis in model plant protoplasts with regenerating cell walls. Here, we examine the dynamic interactions of engineered type‐A CBMs from families 3a and 64 with crystalline cellulose‐I and phosphoric acid swollen cellulose. We generated tandem CBM designs to determine various characteristic properties including binding reversibility toward cellulose‐I using equilibrium binding assays. To compute the adsorption ( nk on ) and desorption ( k off ) rate constants of single versus tandem CBM designs toward nanocrystalline cellulose, we employed dynamic kinetic binding assays using quartz crystal microbalance with dissipation. Our results indicate that tandem CBM3a exhibited the highest adsorption rate to cellulose and displayed reversible binding to both crystalline/amorphous cellulose, unlike other CBM designs, making tandem CBM3a better suited for live plant cell wall biosynthesis imaging applications. We used several engineered CBMs to visualize Arabidopsis thaliana protoplasts with regenerated cell walls using confocal laser scanning microscopy and wide‐field fluorescence microscopy. Lastly, we also demonstrated how CBMs as probe reagents can enable in situ visualization of cellulose fibrils during cell wall regeneration in Arabidopsis protoplasts.

09 BIOMASS FUELS↗

NASA NTRS1987

Reverse time migration: A seismic processing application on the connection machine

The implementation of a reverse time migration algorithm on the Connection Machine, a massively parallel computer is described. Essential architectural features of this machine as well as programming concepts are presented. The data structures and parallel operations for the implementation of the reverse time migration algorithm are described. The algorithm matches the Connection Machine architecture closely and executes almost at the peak performance of this machine.

Fiebrich, Rolf-Dieter↗

NASA NTRS1979

Application of split-film anemometer and mini-computer for measurement in turbulent separated flow

A split-film anemometer has been adapted for measurement of highly turbulent intermittently reversing flows in regions of local separation around airfoils and flaps. Analog signals from the split-film anemometer are fed directly to a mini-computer for processing and analysis. Mean velocity magnitude and direction, intermittency of reversal, turbulence intensity and histograms of the velocity are obtained as outputs of the system.

Wentz, W. H.↗

NASA NTRS1980

Separation region on boattail nozzles

Computer subroutine package VISCUS offers flow analyst practical engineering computational procedure to model viscous effects of separated reverse flow on afterbody pressures and drag. Program is written in FORTRAN IV.

Buteau, J. D.↗

NASA NTRS2013

Isentropic Analysis of Convective Motions

This paper analyzes the convective mass transport by sorting air parcels in terms of their equivalent potential temperature to determine an isentropic streamfunction. By averaging the vertical mass flux at a constant value of the equivalent potential temperature, one can compute an isentropic mass transport that filters out reversible oscillatory motions such as gravity waves. This novel approach emphasizes the fact that the vertical energy and entropy transports by convection are due to the combination of ascending air parcels with high energy and entropy and subsiding air parcels with lower energy and entropy. Such conditional averaging can be extended to other dynamic and thermodynamic variables such as vertical velocity, temperature, or relative humidity to obtain a comprehensive description of convective motions. It is also shown how this approach can be used to determine the mean diabatic tendencies from the three-dimensional dynamic and thermodynamic fields. A two-stream approximation that partitions the isentropic circulation into a mean updraft and a mean downdraft is also introduced. This offers a straightforward way to identify the mean properties of rising and subsiding air parcels. The results from the two-stream approximation are compared with two other definitions of the cloud mass flux. It is argued that the isentropic analysis offers a robust definition of the convective mass transport that is not tainted by the need to arbitrarily distinguish between convection and its environment, and that separates the irreversible convective overturning fromoscillations associated with gravity waves.

Lagrangian circulation↗

NASA NTRS2017

An Alternative Time Metric to Modified Tau for Unmanned Aircraft System Detect And Avoid

A new horizontal time metric, Time to Protected Zone, is proposed for use in the Detect and Avoid (DAA) Systems equipped by unmanned aircraft systems (UAS). This time metric has three advantages over the currently adopted time metric, modified tau: it corresponds to a physical event, it is linear with time, and it can be directly used to prioritize intruding aircraft. The protected zone defines an area around the UAS that can be a function of each intruding aircraft's surveillance measurement errors. Even with its advantages, the Time to Protected Zone depends explicitly on encounter geometry and may be more sensitive to surveillance sensor errors than modified tau. To quantify its sensitivity, simulation of 972 encounters using realistic sensor models and a proprietary fusion tracker is performed. Two sensitivity metrics, the probability of time reversal and the average absolute time error, are computed for both the Time to Protected Zone and modified tau. Results show that the sensitivity of the Time to Protected Zone is comparable to that of modified tau if the dimensions of the protected zone are adequately defined.

alert↗

NASA NTRS2017

An Alternative Time Metric to Modified Tau for Unmanned Aircraft System Detect And Avoid

UAS↗

DOE OSTI2024

De novo design of modular protein hydrogels with programmable intra- and extracellular viscoelasticity

Relating the macroscopic properties of protein-based materials to their underlying component microstructure is an outstanding challenge. Here, we exploit computational design to specify the size, flexibility, and valency of de novo protein building blocks, as well as the interaction dynamics between them, to investigate how molecular parameters govern the macroscopic viscoelasticity of the resultant protein hydrogels. We construct gel systems from pairs of symmetric protein homo-oligomers, each comprising 2, 5, 24, or 120 individual protein components, that are crosslinked either physically or covalently into idealized step-growth biopolymer networks. Through rheological assessment, we find that the covalent linkage of multifunctional precursors yields hydrogels whose viscoelasticity depends on the crosslink length between the constituent building blocks. In contrast, reversibly crosslinking the homo-oligomeric components with a computationally designed heterodimer results in viscoelastic biomaterials exhibiting fluid-like properties under rest and low shear, but solid-like behavior at higher frequencies. Exploiting the unique genetic encodability of these materials, we demonstrate the assembly of protein networks within living mammalian cells and show via fluorescence recovery after photobleaching (FRAP) that mechanical properties can be tuned intracellularly in a manner similar to formulations formed extracellularly. We anticipate that the ability to modularly construct and systematically program the viscoelastic properties of designer protein-based materials could have broad utility in biomedicine, with applications in tissue engineering, therapeutic delivery, and synthetic biology.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A new method to compute periodic orbits in general symplectic maps

The search of high-order periodic orbits has been typically restricted to problems with symmetries that help to reduce the dimension of the search space. Well-known examples include reversible maps with symmetry lines. The present work proposes a new method to compute high-order periodic orbits in twist maps without the use of symmetries. The method is a combination of the parameterization method in Fourier space and a Newton–Gauss multiple shooting scheme. The parameterization method has been successfully used in the past to compute quasi-periodic invariant circles. However, this is the first time that this method is used in the context of periodic orbits. Numerical examples are presented showing the accuracy and efficiency of the proposed method. Furthermore, the method is also applied to verify the renormalization prediction of the residues’ convergence at criticality (extensively studied in reversible maps) in the relatively unexplored case of maps without symmetries.

74 ATOMIC AND MOLECULAR PHYSICS↗