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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Density and pressure variability in the mesosphere and thermosphere

In an effort to isolate the essential physics of the mesosphere and the thermosphere, a steady one-dimensional density and pressure model has been developed in support of related NASA activities, i.e., projects such as the AOTV and the Space Station. The model incorporates a zeroth order basic state including both the three-dimensional wind field and its associated shear structure, etc. A first order wave field is also incorporated in period bands ranging from about one second to one day. Both basic state and perturbation quantities satsify the combined constraints of mass, linear momentum and energy conservation on the midlatitude beta plane. A numerical (iterative) technique is used to solve for the vertical wind which is coupled to the density and pressure fields. The temperature structure from 1 to 1000 km and the lower boundary conditions are specified using the U.S. Standard Atmosphere 1976. Vertical winds are initialized at the top of the Planetary Boundary Layer using Ekman pumping values over flat terrain. The model also allows for the generation of waves during the geostrophic adjustment process and incorporates wave nonlinearity effects.

Davis, T. M.↗
NASA NTRS1991

Asynchronous and corrected-asynchronous numerical solutions of parabolic PDES on MIMD multiprocessors

A major problem in achieving significant speed-up on parallel machines is the overhead involved with synchronizing the concurrent process. Removing the synchronization constraint has the potential of speeding up the computation. The authors present asynchronous (AS) and corrected-asynchronous (CA) finite difference schemes for the multi-dimensional heat equation. Although the discussion concentrates on the Euler scheme for the solution of the heat equation, it has the potential for being extended to other schemes and other parabolic partial differential equations (PDEs). These schemes are analyzed and implemented on the shared memory multi-user Sequent Balance machine. Numerical results for one and two dimensional problems are presented. It is shown experimentally that the synchronization penalty can be about 50 percent of run time: in most cases, the asynchronous scheme runs twice as fast as the parallel synchronous scheme. In general, the efficiency of the parallel schemes increases with processor load, with the time level, and with the problem dimension. The efficiency of the AS may reach 90 percent and over, but it provides accurate results only for steady-state values. The CA, on the other hand, is less efficient, but provides more accurate results for intermediate (non steady-state) values.

Amitai, Dganit↗
DOE OSTI2020

Hydrogen Transport in a Model 9979 Shipping Package with Inner Convenience Cans

Radiolytic hydrogen production and accumulation inside containment packages is a concern at any facility responsible for their packaging, storage, transportation, and/or disposal. When hydrogen gas accumulates to concentrations above the Lower Flammability Limit (LFL) which is 4% or 40,000 ppm in air, the possibility of a deflagration or explosion increases. This concern persists over the course of the package lifetime which is unlimited when disposed of by burial or in permanent repositories. Here, we report on a numerical model used to predict the concentration of hydrogen within each layer of a Model 9979 package containing a convenience can assembly. Simulations show the hydrogen concentration to always be highest in the inner convenience can containing the radioactive source. When the radioactive source is within the Los Alamos National Laboratory (LANL) Packaging Limits, the hydrogen concentration is shown to remain well below the LFL at all times including packaging, storage, transportation, and disposal. A hydrogen transport model is presented for a Model 9979 package system containing a nested arrangement of convenience cans, which are tin oxide coated steel cans of various sizes with a slip-lid assembly. The inner convenience can contains the radioactive source material along with an unknown quantity of incidental water acquired from humid air or processing. While visible organic materials such as paper and plastics were purposely excluded from the inner can, it is not possible to claim the wastes are entirely organic free. The inner convenience can is tape sealed and placed into a plastic bag which is horsetail closed (i.e., twisted and taped). The bagged can is placed into an outer convenience can that is also tape sealed. The can assembly is then placed into the 30 gallon drum and subsequently placed inside the 55 gallon drum in the 9979 package. Here we assume hydrogen gas is produced in the inner convenience can from alpha radiolysis of water at a rate dependent on the quantity of uranium isotopes and water present. The hydrogen transport model was used to calculate hydrogen accumulations within the package’s five layers at different times and conditions. These simulations serve two purposes; (i) to build confidence in the model by comparing predicted values to measured values, and (ii) to check the steady state hydrogen concentrations that are approached at long times in the package’s lifetime. Model simulations were compared to gas samples taken from the 30 gallon drum after storage at LANL’s Chemistry and Metallurgy Research (CMR) building for around 500 days. Hydrogen concentration calculations over much longer periods (i.e., more than 270 years) included extreme storage durations, transportation at extreme cold temperatures, and disposal of packages assuming different average temperatures.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1993

Life cycles of transient planetary waves

In recent years there has been an increasing effort devoted to understanding the physical and dynamical processes that govern the global-scale circulation of the atmosphere. This effort has been motivated, in part, from: (1) a wealth of new satellite data; (2) an urgent need to assess the potential impact of chlorofluorocarbons on our climate; (3) an inadequate understanding of the interactions between the troposphere and stratosphere and the role that such interactions play in short and long-term climate variability; and (4) the realization that addressing changes in our global climate requires understanding the interactions among various components of the earth system. The research currently being carried out represents an effort to address some of these issues by carrying out studies that combine radiation, ozone, seasonal thermal forcing and dynamics. Satellite and ground-based data that is already available is being used to construct basic states for our analytical and numerical models. Significant accomplishments from 1991-1992 are presented and include the following: ozone-dynamics interaction; (2) periodic local forcing and low frequency variability; and (3) steady forcing and low frequency variability.

Nathan, Terrence↗
NASA NTRS2023

Differential Saccade-Pursuit Coordination Under Sleep Loss and Low-Dose Alcohol

Introduction: Ocular tracking of a moving object requires tight coordination between smooth pursuit and saccadic eye movements. Normally, pursuit drives gaze velocity to closely match target velocity, with residual position offsets corrected by catch-up saccades. However, how/if common stressors affect this coordination is largely unknown. This study seeks to elucidate the effects of acute and chronic sleep loss, and low-dose alcohol, on saccade-pursuit coordination, as well as that of caffeine. Methods: We used an ocular tracking paradigm to assess three metrics of tracking (pursuit gain, saccade rate, saccade amplitude) and to compute “ground lost” (from reductions in steady-state pursuit gain) and “ground recouped” (from increases in steady-state saccade rate and/or amplitude). We emphasize that these are measures of relative changes in positional offsets, and not absolute offset from the fovea. Results: Under low-dose alcohol and acute sleep loss, ground lost was similarly large. However, under the former, it was nearly completely recouped by saccades, whereas under the latter, compensation was at best partial. Under chronic sleep restriction and acute sleep loss with a caffeine countermeasure, the pursuit deficit was dramatically smaller, yet saccadic behavior remained altered from baseline. In particular, saccadic rate remained significantly elevated, despite the fact that ground lost was minimal. Discussion: This constellation of findings demonstrates differential impacts on saccade-pursuit coordination with low-dose alcohol impacting only pursuit, likely through extrastriate cortical pathways, while acute sleep loss not only disrupts pursuit but also undermines saccadic compensation, likely through midbrain/brainstem pathways. Furthermore, while chronic sleep loss and caffeine-mitigated acute sleep loss show little residual pursuit deficit, consistent with uncompromised cortical visual processing, they nonetheless show an elevated saccade rate, suggesting residual midbrain and/or brainstem impacts.

smooth pursuit↗
DOE OSTI2025

Self-regulating behavior of hybrid membrane systems as demonstrated in an element-scale forward osmosis-reverse osmosis hybrid system

Hybrid membrane systems can be difficult to design due to the requisite flow rate matching between up- and downstream unit operations. In this work, we use a forward osmosis-reverse osmosis (FO-RO) hybrid system to demonstrate how some membrane systems can exhibit self-regulating behavior due to osmotic coupling. This can reduce the need for complex control systems for flow balancing. We show this behavior using a module-scale test bed that can mimic the behavior of larger scale operations. The system shows permeate flow rate near-convergence between the FO and RO modules after startup or when perturbed by a change in RO module pressure. The behavior of this hybrid system demonstrates that some membrane operations can exploit osmotic interdependence, rather than expensive control systems, to achieve steady state operation.

Debottlenecking↗
DOE OSTI2021

ARC Software Validation Work for the FFTF Reactor

Extensive efforts have been carried out at ANL for the verification and validation of the Argonne Reactor Codes (ARC) software package currently used for the design of Versatile Test Reactor (VTR). The ARC software package consists of steady state neutronics and thermal hydraulics modeling capabilities which are being used by the VTR program to develop most of the VTR reactor design details which will be part of the licensing application. It is anticipated that this software will continue to be used for the design work and for initial operations although additional software may be introduced at a later time. The validation work was focused primarily on obtaining validation data consistent with VTR and usable for the ARC software. Because no critical facilities or operating fast spectrum reactors are available to do experiments for the VTR, the next best option is to identify historical experimental data that can be used as validation data. Early on in VTR, the ZPPR-15 set of experiments was identified as good validation data because of 1) the availability and quality of the data, 2) existing staff that are already familiar with the experimental machine and measurements, 3) most of the ZPPR-15 loadings of interest have already been processed into ARC models, and 4) a full uncertainty quantification has already been done for several loadings of ZPPR-15. The FFTF startup and operations data was identified as the most consistent reactor type that has validation data usable for VTR. Finally, the EBR-II fuel depletion measurements were identified as the best available validation data for VTR. It is important to note that both the FFTF and EBR-II reactors typically come with higher uncertainties than the ZPPR. In the frame of the discussed verification and validation efforts, the present document discusses the analysis of selected FFTF measurements included in the benchmark specifications of the International Reactor Physics Experiment (IRPhE) handbook. The FFTF reactor core configurations from the benchmark specification are presented in Section 2. The analysis is performed with the use of the ARC code suite available at ANL for fast reactor studies and is discussed in Section 3. The reactor parameters from the benchmark include criticality, neutron spectra, effective delayed neutron spectra, control rod worth, isothermal temperature coefficient and low energy gamma-ray spectra. The calculated values and the comparison with the experimental data is discussed in Sections 4 to 9 for each considered reactor parameter. Finally, conclusions are presented in Section 10.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS2007

Development of a Cryogenic Thermal Distortion Measurement Facility for Testing the James Webb Space Telescope Instrument Support Integration Module 2-D Test Assemblies

The James Webb Space Telescope Instrument Support Integration Module (ISIM) is being designed and developed at the Goddard Space Flight Center. The ISM Thermal Distortion Testing (ITDT) program was started with the primary objective to validate the ISM mechanical design process. The ITDT effort seeks to establish confidence and demonstrate the ability to predict thermal distortion in composite structures at cryogenic temperatures using solid element models. This-program's goal is to better ensure that ISIM meets all the mechanical and structural requirements by using test results to verify or improve structural modeling techniques. The first step to accomplish the ITDT objectives was to design, and then construct solid element models of a series 2-D test assemblies that represent critical building blocks of the ISIM structure. Second, the actual test assemblies consisting of composite tubes and invar end fittings were fabricated and tested for thermal distortion. This paper presents the development of the GSFC Cryo Distortion Measurement Facility (CDMF) to meet the requirements of the ISIM 2-D test. assemblies, and other future ISIM testing needs. The CDMF provides efficient cooling with both a single, and two-stage cryo-cooler. Temperature uniformity of the test assemblies during thermal transients and at steady state is accomplished by using sapphire windows for all of the optical ports on the radiation shields and by using .thermal straps to cool the test assemblies. Numerical thermal models of the test assemblies were used to predict the temperature uniformity of the parts during cooldown and at steady state. Results of these models are compared to actual temperature data from the tests. Temperature sensors with a 0.25K precision were used to insure that test assembly gradients did not exceed 2K lateral, and 4K axially. The thermal distortions of two assemblies were measured during six thermal cycles from 320K to 35K using laser interferometers. The standard deviation for all of the distortion measurements is less than 0.5 microns, which falls within the ISIM requirement of 3 microns.

Miller, Franklin↗
DOE OSTI2022

Static and dynamic modeling of steam integration for a NuScale small modular reactor and pulp and paper mill coupling for carbon-neutral manufacturing

Small modular reactors (SMRs) are reactor designs producing less than 300 MWe and are generally planned for deployment as multimodule nuclear power plants. The possibility of factory-manufactured, flexibly sized plants expands the opportunities for nuclear power to different communities and industries, including manufacturing plants that currently utilize fossil fuels to produce both steam and electricity. This paper examines the feasibility of coupling a NuScale SMR with a midsize pulp and paper mill in the Southeastern United States. A steady-state mill model was developed in Aspen HYSYS, based on real data from the operation of the mill, and modified it to include the SMR while maintaining steam quality requirements and making as few changes as possible to existing equipment. Dynamic plant models were also developed Dymola to demonstrate possible plant conditions, using three configurations. Preliminary results suggest that, while SMR coupling is physically feasible, its economic feasibility is limited by the differences in steam and electricity demands. Because of limitations in the amount of steam the mill can take from the SMR, sizing the SMR for the plant’s steam demand may result in an electricity deficit, or vice versa. Furthermore, dynamic analyses show that the addition of a thermal storage system could reduce such deficits, but this entails its own challenges. Each plant must determine the best configuration and control scheme for itself, based on its electricity and heat needs, including the peak duration and intensity for both. Ultimately, an implementation of SMRs with manufacturing processes would benefit from partnering with a local utility to purchase excess electricity generated by the SMR. This will help manufacturing facilities meet their environmental and cost-savings goals, in addition to meeting the need for cost-effective baseload power across the United States.

03 NATURAL GAS↗
DOE OSTI2023

Excited-State Charge Transfer in Push–Pull Platinum(II) π-Extended Porphyrins Fused with Pentacenequinone

Platinum(II) π-extended porphyrins fused with pentacenequinone and dihydropentacene have been successfully synthesized. These porphyrins were investigated using various techniques including absorption, steady-state, and time-resolved phosphorescence spectroscopy and differential pulse voltammetry. UV–vis absorption spectra of pentacenequinone-fused porphyrins (SW-Pt1 and SW-Pt2) showed unusually broad and nontypical absorption patterns. Phosphorescence spectra of SW-Pt1, SW-Pt2, and SW-Pt3 displayed similar emissions in the 704–706 nm region indicating electronic transitions of similar origin; however, the triplet lifetimes were found to be quenched in the case of both SW-Pt1 and SW-Pt2, suggesting the occurrence of excited-state events. Facile reductions were obtained for both the pentacene-quinone-fused monomer (SW-Pt2) and dimer (SW-Pt1) and were identified to be located at the pentacenequinone components. Here, the observed orbital segregations for SW-Pt2 and SW-Pt1 from DFT calculations supported the possibility of charge transfer in these push–pull systems. Interestingly, the established energy level diagram revealed that the charge transfer from the triplet excited Pt porphyrin is thermodynamically an uphill process. Systematic studies involving both femtosecond and nanosecond transient absorption techniques revealed that the singlet excited Pt porphyrins undergo an intermediate charge transfer state prior to populating the triplet state, providing a plausible explanation for phosphorescence quenching. The lifetime of the intermediate charge transfer states was found to be 25.9 and 5.68 ps, respectively, for SW-Pt1 and SW-Pt2.

Charge transfer↗
DOE OSTI2023

Scalable aqueous-phase fabrication of reduced graphene oxide nanofiltration membranes by an integrated roll-to-roll (R2R) process

Economic fractionation of multicomponent biomass-derived streams is a key challenge in biobased fuels and chemicals production. Kraft black liquor (BL) is generated at ~1 billion tons/yr globally from biomass pulping and contains ~15wt% total solids including lignin, hemicellulose fragments, and inorganics. Membrane-based BL concentration is attractive but challenged by low solute rejections and poor stability in BL, which combines alkaline pH (~13), high dissolved solids content (15+ wt%) and high temperature (70–85°C). Here we discuss the scaled fabrication and characterization of reduced graphene oxide (rGO) nanofiltration membranes by slot die coating on a roll-to-roll (R2R) with integrated vacuum filtration. Here, we obtain high-quality 90×30 cm rGO membranes (referred to as “R2R-rGO membranes” in this work) with ~100 nm average thickness supported on porous poly(ethersulfone) (PES) sheets, and an effective area of 2700cm 2 . We present characterizations of their microstructure and uniformity as mapped over large areas by scanning electron microscopy (SEM), ellipsometry, adhesion test and X-ray photoelectron spectroscopy (XPS). The constructed ellipsometry model for the rGO membrane/PES substrate composite was successfully applied to 48 different locations of the R2R-rGO membranes. The R2R-rGO membranes showed >98% lignin rejection with a steady state flux of ~12 LMH at 50bar in a 15.7wt% total solids (TS) kraft BL stream at 72°C and 2–3 gal/min crossflow rates. Slot die coating on a R2R platform with integrated vacuum filtration can enable rapid fabrication of high-quality GO membranes at scale without organic solvents or volatile organic compounds.

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

Thermal transport exceeding bulk heat conduction due to nonthermal micro/nanoscale phonon populations

While classical size effects usually lead to a reduced effective thermal conductivity, we report here that nonthermal phonon populations produced by a micro/nanoscale heat source can lead to enhanced heat conduction, exceeding the prediction from Fourier's law. We study nondiffusive thermal transport by phonons at small distances within the framework of the Boltzmann transport equation (BTE) and demonstrate that the transport is significantly affected by the distribution of phonons emitted by the source. We discuss analytical solutions of the steady-state BTE for a source with a sinusoidal spatial profile, as well as for a three-dimensional Gaussian “hot spot,” and provide numerical results for single crystal silicon at room temperature. If a micro/nanoscale heat source produces a thermal phonon distribution, it gets hotter than that predicted by the heat diffusion equation; however, if the source predominantly produces low-frequency acoustic phonons with long mean free paths, it may get significantly cooler than that predicted by the heat equation, yielding an enhanced heat transport beyond bulk heat conduction.

42 ENGINEERING↗
DOE OSTI2022

Physics-based modeling and information-theoretic sensor and settings selection for tool wear detection in precision machining

Precision machining of metals is an energy intensive process with applications and impacts across the manufacturing industry. The energy efficiency, product yield, and maintenance of the precision machine require a digital twin that can assist with prognostics and health management. In this report a physics-based model is developed and validated against face milling data, and then used for the timely and precise inference of machining faults that cannot be measured directly. Computer numerical control (CNC) measurements of power and force are used through this physics-based machining model to predict deviations of the outputs of power consumption and cutting forces during normal operation. A model-based fault detection and isolation methodology is applied to determine the optimal (traditional and available) sensor suite and the test settings (admissible input values) that improve the inference of tool wear in face milling. The optimal sensor suite and input test settings are obtained by solving a mixed integer non-linear program that optimizes information-theoretic metrics relevant to the detection and isolation of tool wear from steady-state or transient machining measurements. Dynamic time warping and k—NN classification are then used to validate the robustness of the optimal design for fault detection test design, including the optimal sensor suite.

42 ENGINEERING↗
NASA NTRS1994

Energetic ion distributions on both sides of the Earth's magnetopause

The Active Magnetospheric Particle Tracer Explorer/Charge Composition Explorer (AMPTE/CCE) spacecraft, with an apogee of approximately 8.8R(sub E) and an inclination of approximately 4.3 deg, sampled the outer dayside equatorial magnetosphere for extended time periods and often crossed into the magnetosheath whenever the solar wind pressure was sufficiently high to compress the magnetopause to less than 8.8R(sub E). We have analyzed ion distributions on both sides of the magnetopause in order to investigate any local time and energy dependence, giving information about physical processes at the magnetopause and the bow shock. Particle measurements are from the Charge Energy Mass (CHEM)(1.5 to 300 keV/e) and Medium-Energy Particle Analyzer (MEPA)(10 keV to 2 MeV) instruments. The wide total energy range (1.5 keV to 2 MeV) covered describes the magnetospheric distributions quite well, and for the purpose of this study, adequately describes the high-energy part of the shocked solar wind. Thus both solar wind and magnetospheric components can be recognized in a mixed particle distribution. Case studies of representative magnetopause crossings at dawn, noon, and dusk, as well as a survey of several other crossings, indicated: (1) a local time and energy dependence of magnetosheath spectra at energies greater than or equal to 50 KeV; spectra were harder at the duskside than at the dawnside and also correlated with magnetospheric activity, (2) constantly much higher intensities in the magnetosphere than in the magnetosheath at energies greater than 10 KeV and an earthward gradient in the subsolar magnetosheath. In addition to the steady state magnetosheath population there exists a burst-type component indicative of a magnetospheric source, and most of the time this is recognized as a flux transfer event. Overall, the results about the origin of the greater than or equal to 50 KeV magnetosheath ions are consistent with the continuous leakage of magnetospheric particles across a tangential discontinuity magnetopause, locally distributed according to magnetospheric drift paths. Magnetic reconnection, although present, should not be a dominant source on average, because it is not continuous in time. Fermi acceleration should not be dominant because it predicts the opposite local time asymmetry, and shock drift acceleration should be a minor contributor at E greater than or equal to 50 keV because of upper-energy cutoff limitations. Our observations also indicate a significant magnetospheric contribution to energies as low as approximately 10 KeV, where the magnetosphere-magnetosheath intensity gradient reverses. However, in orderto examine the relative strength and local time distribution of all possible sources at these energies, a detailed analysis is required.

Paschalidis, N. P↗
DOE OSTI2020

Spectroscopic characterization of a new Re(i) tricarbonyl complex with a thiosemicarbazone derivative: towards sensing and electrocatalytic applications

This work describes the preparation of a new thiosemicarbazone derivative, (Z)- N -ethyl-2-(6-oxo-1,10-phenanthrolin-5(6 H )-ylidene)hydrazinecarbothioamide (phet) and its respective Re( I ) tricarbonyl chloro complex, fac -[ReCl(CO) 3 (phet)]. The spectroscopic, photophysical and electrochemical properties of the new complex were fully investigated through steady state and time-resolved techniques along with computational calculations. In fac -[ReCl(CO) 3 (phet)], the new ligand is coordinated to the metal center through the pyridyl rings of the phenanthroline moiety. The unbound electron pairs in the S atom of the bending thiosemicarbazone group induce new low energy lying electronic transitions. Consequently, enhanced visible light absorption up to 550 nm is observed in acetonitrile due to the overlap between MLCT Re→phet and IL phet(n→π*) transitions. The absorption bands and emission quantum yields of fac -[ReCl(CO) 3 (phet)] are sensitive to proton concentration due to an acid-basic equilibrium in the N atoms of the thiosemicarbazone. Proton dissociation constants of 10.0 ± 0.1 and 11.4 ± 0.2 were determined respectively for the ground and excited states of the new complex. Spectral changes could also be observed in the presence of Zn 2+ cations which can be further explored for sensing applications. The electrochemical behavior of the new complex was studied in detail, revealing up to four one electron reduction processes in the range from 0 to -2.4 V vs. Fc + /Fc. With support of DFT calculations, the first three processes are ascribed to the reduction of the coordinated phet ligand followed by the Re I/0 reduction and consequent Cl - release. Furthermore, the new complex was able to act as an electrocatalyst for CO 2 reduction into CO ( E onset = -1.92 V vs. Fc + /Fc), with a turnover frequency of 2.81 s -1 and turnover number of 24 ± 1 in anhydrous acetonitrile, being the first Re( I ) tricarbonyl complex with a thiosemicarbazone derivative described for this goal. The detailed characterization carried out here can drive the development of new Re( I )-thiosemicarbazone derivatives for different applications.

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

Ionization disequilibrium in K- and L-shell ions

Time-gated Sc K-shell and Ge L-shell spectra are presented from a range of characterized thermodynamic states spanning ion densities of 1019–1020cm−3 and plasma temperatures around 2000 eV. For the higher densities studied and temperatures from 1000 to 3000 eV, the Sc and Ge x-ray emission spectra are consistent with steady-state calculations from the modern atomic kinetics model SCRAM. At the lower ion densities achieved through plasma expansion, however, the model calculations require a higher plasma temperature to reproduce the observed Ge spectrum. We attribute this to ionization disequilibrium of the Sc because the ionization time scales exceed the hydrodynamic timescale when the inferred temperatures diverge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Numerical Investigation of Ammonia/n-Heptane Dual-Fuel Spray Flames Using Large Eddy Simulations

Diesel engines are extensively used in heavy-duty transportation, power generation, and marine vehicles due to their superior thermal efficiency and extended high-load operability compared to spark ignition (SI) engines. However, combustion in diesel engines is generally characterized by locally rich fuel–air mixtures and high combustion temperatures, causing significant amounts of soot and NO x emissions from these engines. Utilizing carbon-free alternative fuels and enhancing fuel efficiency represent promising strategies to mitigate greenhouse gas (GHG) and other emissions in the heavy-duty transportation sector. In this context, ammonia (NH 3 ), as a hydrogen carrier, has received significant attention as a viable substitute for hydrocarbon fuels due to its carbon-free composition, relatively high energy density, and well-established infrastructure. Many previous studies have considered combustion and emission characteristics of ammonia-hydrocarbon fuel blends in engines and simplified flames. But, detailed investigations on the effects of ammonia on the performance of hydrocarbon fuels under engine conditions are lacking. In the present study, we perform large eddy simulations (LES) of the ignition and flame processes in a constant-volume combustion reactor, where n-heptane is injected in an ammonia/air ambient mixture in a diesel-like environment. A detailed and validated reaction mechanism containing 302 species and 1981 reactions is employed. The Engine Combustion Network Spray H experimental data is used to validate the spray model under both non-reacting and reacting conditions. Dual-fuel combustion is simulated using the well-stirred reactor (WSR) approach. Results are presented for two spray cases: (1) single fuel (SF) with n-heptane injected into a mixture of air and combustion products and (2) dual-fuel (DF) with the injection of n-heptane in a mixture of air, ammonia, and combustion products. It is observed that the presence of ammonia has a significant effect on the ignition and flame development processes. With ammonia addition, both the first- and second-stage ignition delay times increase, but the effect of ammonia on the second-stage ignition is significantly more prominent. In addition, the ignition kernel size and growth rate decrease noticeably. For SF spray, the main ignition is characterized by multiple ignition kernels near the spray tip, whereas for DF spray, a single relatively small ignition kernel forms and grows slowly in the downstream direction. The flame development and the final quasi-steady flame structure are also modified due to ammonia. Here, the outcome of this research would enable a better understanding of ammonia–diesel dual-fuel spray flame behavior and guide the development of associated engine combustion strategies.

ammonia↗
DOE OSTI2021

Variational design principles for nonequilibrium colloidal assembly

Using large deviation theory and principles of stochastic optimal control, we show that rare molecular dynamics trajectories conditioned on assembling a specific target structure encode a set of interactions and external forces that lead to enhanced stability of that structure. Such a relationship can be formulated into a variational principle, for which we have developed an associated optimization algorithm and have used it to determine optimal forces for targeted self-assembly within nonequilibrium steady-states. We illustrate this perspective on inverse design in a model of colloidal cluster assembly within linear shear flow. We find that colloidal clusters can be assembled with high yield using specific short-range interactions of tunable complexity. Shear decreases the yields of rigid clusters, while small values of shear increase the yields of nonrigid clusters. The enhancement or suppression of the yield due to shear is rationalized with a generalized linear response theory. Furthermore, by studying 21 unique clusters made of six, seven, or eight particles, we uncover basic design principles for targeted assembly out of equilibrium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗