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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Advanced Micro Combined Heat and Power Device

U.S. buildings account for approximately 40% of total U.S. energy consumption and 75% of electricity use, emphasizing the need for efficient, resilient, and secure energy solutions. Micro-combined heat and power (micro-CHP) systems provide an effective approach by simultaneously generating electricity and recovering waste heat for thermal use. However, current commercial micro-CHPs face challenges in achieving higher efficiency, lower emissions, and reduced cost. To address these limitations, a novel micro-CHP prototype powered by a unique opposed-piston four-stroke (OP4S) engine was developed. The OP4S features a simplified, low-cost design with reduced heat losses and dual-piston operation that enables higher thermal efficiency. Experimental results demonstrated up to 35.2% AC electrical efficiency under lean combustion, surpassing the best-performing ICE-based micro-CHPs reported publicly. In addition, the micro-CHP enables a total CHP efficiency exceeding 93%. The prototype operates reliably for over 600 hours, providing flexible and efficient thermal and electrical outputs. This novel OP4S-based micro-CHP offers a resilient, low-cost, and energy-efficient solution suitable for residential, light commercial, and remote community applications across diverse climate zones.

Gao, Zhiming [ORNL] (ORCID:0000000271397995)↗
DOE OSTI2024

Shape optimization and fluid control of near isothermal compressor for transcritical carbon dioxide cycle

The compressor holds great promise for enhanced energy efficiency over a wide range of vapor compression systems (VCS). However, the majority of them focused on liquid refrigerant injection or inter-stage cooling technologies to improve heat transfer. Increasing the heat transfer area provides another perspective to promote heat dissipation, which commonly involves shape optimization whilst bringing some limitations, mainly from the manufacturing side. To fill the research gap, this paper compares the performance of isothermal compressors under different compression chamber shapes and chamber connection configurations. Additionally, the fluid control of the liquid piston was combined with shape optimization to explore the potential for further heat transfer enhancement. The simulation results have demonstrated that the COP improvements can reach up to 9% compared with the baseline case by optimizing the chamber shape and properly controlling the liquid piston speed, which provides a guideline for designing and customizing the isothermal compression chamber.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2015

The mobility of Nb in rutile-saturated NaCl- and NaF-bearing aqueous fluids from 1–6.5 GPa and 300–800 °C

Rutile (TiO₂) is an important host phase for high field strength elements (HFSE) such as Nb in metamorphic and subduction zone environments. The observed depletion of Nb in arc rocks is often explained by the hypothesis that rutile sequesters HFSE in the subducted slab and overlying sediment, and is chemically inert with respect to aqueous fluids evolved during prograde metamorphism in the forearc to subarc environment. However, field observations of exhumed terranes, and experimental studies, indicate that HFSE may be soluble in complex aqueous fluids at high pressure (i.e., >0.5 GPa) and moderate to high temperature (i.e., >300 °C). In this study, we investigated experimentally the mobility of Nb in NaCl- and NaF-bearing aqueous fluids in equilibrium with Nb-bearing rutile at pressure-temperature conditions applicable to fluid evolution in arc environments. Niobium concentrations in aqueous fluid at rutile saturation were measured directly by using a hydrothermal diamond-anvil cell (HDAC) and synchrotron X-ray fluorescence (SXRF) at 2.1 to 6.5 GPa and 300–500 °C, and indirectly by performing mass loss experiments in a piston-cylinder (PC) apparatus at ~1 GPa and 700–800 °C. The concentration of Nb in a 10 wt% NaCl aqueous fluid increases from 6 to 11 μg/g as temperature increases from 300 to 500 °C, over a pressure range from 2.1 to 2.8 GPa, consistent with a positive temperature dependence. The concentration of Nb in a 20 wt% NaCl aqueous fluid varies from 55 to 150 μg/g at 300 to 500 °C, over a pressure range from 1.8 to 6.4 GPa; however, there is no discernible temperature or pressure dependence. The Nb concentration in a 4 wt% NaF-bearing aqueous fluid increases from 180 to 910 μg/g as temperature increases from 300 to 500 °C over the pressure range 2.1 to 6.5 GPa. The data for the F-bearing fluid indicate that the Nb content of the fluid exhibits a dependence on temperature between 300 and 500 °C at ≥2 GPa, but there is no observed dependence on pressure. Together, the data demonstrate that the hydrothermal mobility of Nb is strongly controlled by the composition of the fluid, consistent with published data for Ti. At all experimental conditions, however, the concentration of Nb in the fluid is always lower than coexisting rutile, consistent with a role for rutile in moderating the Nb budget of arc rocks.

Tanis, Elizabeth A.↗
DOE OSTI2012

Code Verification of the HIGRAD Computational Fluid Dynamics Solver

The purpose of this report is to outline code and solution verification activities applied to HIGRAD, a Computational Fluid Dynamics (CFD) solver of the compressible Navier-Stokes equations developed at the Los Alamos National Laboratory, and used to simulate various phenomena such as the propagation of wildfires and atmospheric hydrodynamics. Code verification efforts, as described in this report, are an important first step to establish the credibility of numerical simulations. They provide evidence that the mathematical formulation is properly implemented without significant mistakes that would adversely impact the application of interest. Highly accurate analytical solutions are derived for four code verification test problems that exercise different aspects of the code. These test problems are referred to as: (i) the quiet start, (ii) the passive advection, (iii) the passive diffusion, and (iv) the piston-like problem. These problems are simulated using HIGRAD with different levels of mesh discretization and the numerical solutions are compared to their analytical counterparts. In addition, the rates of convergence are estimated to verify the numerical performance of the solver. The first three test problems produce numerical approximations as expected. The fourth test problem (piston-like) indicates the extent to which the code is able to simulate a 'mild' discontinuity, which is a condition that would typically be better handled by a Lagrangian formulation. The current investigation concludes that the numerical implementation of the solver performs as expected. The quality of solutions is sufficient to provide credible simulations of fluid flows around wind turbines. The main caveat associated to these findings is the low coverage provided by these four problems, and somewhat limited verification activities. A more comprehensive evaluation of HIGRAD may be beneficial for future studies.

17 WIND ENERGY↗
DOE OSTI2012

SDAV Viz July Progress Update: LANL

SDAV Viz July Progress Update: (1) VPIC (Vector Particle in Cell) Kinetic Plasma Simulation Code - (a) Implemented first version of an in-situ adapter based on Paraview CoProcessing Library, (b) Three pipelines: vtkDataSetMapper, vtkContourFilter, vtkPistonContour, (c) Next, resolve issue at boundaries of processor domains; add more advanced viz/analysis pipelines; (2) Halo finding/merger trees - (a) Summer student Wathsala W. from University of Utah is working on data-parallel halo finder algorithm using PISTON, (b) Timo Bremer (LLNL), Valerio Pascucci (Utah), George Zagaris (Kitware), and LANL people are interested in using merger trees for tracking the evolution of halos in cosmo simulations; discussed possible overlap with work by Salman Habib and Katrin Heitmann (Argonne) during their visit to LANL 7/11; (3) PISTON integration in ParaView - Now available from ParaView github.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

Preliminary Investigation in removing microphonic noise from nuclear detectors

Developing tools to perform nuclear spectroscopy using unattended sensor nodes would greatly enhance LANL’s ability to address nuclear material identification and detection challenges in the non‐proliferation and treaty verification domains. High purity germanium crystals are the gold standard detector used for performing high‐resolution nuclear spectroscopy. In order to function properly, these crystals must be brought down to liquid nitrogen temperatures. In practice the required temperature is typically achieved using liquid nitrogen dewars. The shortcoming with this strategy is that the dewars must be refilled roughly every week. This requirement is not practical for applications that require collecting nuclear spectroscopy data in remote/inaccessible areas. An alternative is to use a piston‐driven cryocooler to achieve liquid nitrogen temperatures. Piston‐driven cryocoolers, can operate unattended, but the microphonic noise induced by the vibrations produced by these coolers causes the resolution of the spectroscopic measurements to severely degrade, making identification of nuclear materials significantly more difficult. The goal of this research effort was to reduce the effects of microphonic noise.

42 ENGINEERING↗
DOE OSTI2013

LANL SDAV Viz Update May 2013 [Slides]

This slideshow provides an update on recent SDAV work at LANL for the SDAV Viz Conference Call. Work includes distributed PISTON, VPIC in-situ adaptor, PISTON halo finder, DIY collaborations, and integrations with VTK and Paraview.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

LANL SDAV Visualization Update [Slides]

Xeon Phi (MIC) on Stampede: •To demonstrate the portability of our algorithms, the same code was compiled to the Thrust OpenMP backend (including our own OpenMP implementation of scan) and run on a 2563 particle data set on an Intel Xeon Phi SE10P (MIC) Coprocessor on a single node of Stampede at TACC • PISTON version scales to more cores than running the existing serial algorithms with multiple MPI processes. Titan: • This test problem has ~90 million particles per process. • Due to memory constraints on the GPUs, we utilize a hybrid approach, in which the halos are computed on the CPU but the centers on the GPU. • The PISTON MBP center finding algorithm requires much less memory than the halo finding algorithm but provides the large majority of the speed-up, since MBP center finding takes much longer than FOF halo finding with the original CPU code. In-situ Integration in HACC: • Successfully ran 500 time-step, 512 3 particle simulation on Moonlight using our GPU halo and center finders integrated with HACC in-situ • Completed prototype integration with CosmoTools

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Development of Modified Pag (Polyalkylene Glycol) High VI High Fuel Efficient Lubricant for LDV Applications

Engine oils play a critical role in friction reduction. Improvements in engine oil technology steadily improved fuel economy as the industry moved through ILSAC GF-1 to GF-5 specifications. These improvements were influenced by changes in base oil chemistry, development of new friction modifiers and their treat levels, and the total additive package consisting of various other components. However, the improvements are incremental and further fuel consumption reduction opportunities are becoming more challenging. Polyalkylene glycol (PAG) based engine oils are being explored as a step forward for significant fuel consumption reduction. Although PAG fluids are used in many industrial applications, its application as an engine oil has been explored in a limited way. The objective of this project is to deep dive in exploring the applicability of PAG technology in engine oil, understanding the benefits, and limitations, elucidating the mechanism(s) for friction benefits, if any, and finally recommending how to address any limitations. The project was designed in four steps, starting with selection of lubricant technology, followed by friction and wear evaluations in laboratory bench tests which are relatively simple and inexpensive and also served as a screener for further evaluation. Selected formulations were chosen for more complex engine component level tests i.e., motored valvetrain friction and wear, piston ring friction using a motored single cylinder, and motored engine tests. A couple of formulations were further selected based on component level tests for engine dyno tests i.e., Sequence VID (ASTM D6709) for fuel economy, Sequence IVA (ASTM D6891) for valvetrain wear, and Sequence VG (ASTM D6593) for sludge and varnish protection. These are some of the industry standard tests required for qualifying engine oils. Out of these tests, a single PAG oil was selected for chassis roll dynamometer tests for fuel economy and emission measurements using FTP (Federal Test Procedure) metro/highway cycles. Five different PAG chemistries were selected by varying the starting alcohol, the oxide monomers (ethylene oxide, propylene oxide, or butylene oxide), capped or uncapped, homopolymer or random copolymer. All formulations contained a proprietary additive package and one which contained additional antiwear and friction modifier additives. Laboratory bench tests (Pin-on-Disk, High Frequency Reciprocating Rig (HFRR), Block-on-Ring, Mini-Traction Machine (MTM) identified formulations having friction, wear, and load carrying characteristics similar to or better than baseline GF-5 SAE 5W-20 oil. Motored valvetrain and motored piston ring friction tests showed nearly 50% friction reduction for some of the PAG formulations compared to GF-5 SAE 5W-20 oil. Motored engine tests showed up to 15% friction benefit over GF-5 SAE 5W-20 oil. It was observed that friction benefits are more related to PAG base oil chemistry than their lower viscosity compared to GF-5 SAE 5W-20 oil. Analysis of wear surfaces from laboratory bench tests and bucket tappets from motored valvetrain tests confirmed the presence of PAG molecules. The adsorption of these polar molecules is believed to be reason for friction reduction. However, the wear surfaces also had thin tribo-film derived from additive components. The tribo-film consisting of phosphates, sulfides, and molybdenum disulfide (when molybdenum additive was present) were observed for both GF-5 SAE 5W-20 and PAG fluids. However, when using PAG fluids, motored valvetrain tests showed high initial wear, which is believed to be due to delay in protective tribo-film formation. After the initial wear, the wear rate of PAG fluids was comparable to GF-5 SAE 5W-20 oil. The PAG oil containing additional antiwear and friction reducing additives showed low initial wear as expected. However, when this oil was evaluated in Sequence IVA test, it showed initially low wear comparable to GF-5 oil but wear accelerated with oil aging indicating rapid deterioration of additive components. ASTM Sequence VG test showed good sludge protection capability but failed to meet varnish rating for GF-5 requirement. Chassis roll dynamometer tests with PAG oil 15-1 showed about 1% fuel economy benefit over GF-5 SAE 5W-20 oil in EPA city cycles only and when the oil was slightly aged (500 miles). No fuel economy benefits could be observed in combined EPA metro/highway cycles. Also, no fuel economy benefit could be observed with continued (500- 10000 miles) oil aging. However, the emission level was comparable to the reference oil and was within EPA limits. Analysis of the PAG oil following tests showed low iron content although additive components were significantly degraded. The results indicate that PAG fluids have significant friction reduction potential but there are challenges with wear and varnish protection capabilities. These limitations are primarily because the selected additive components were chosen to provide a fluid with no metal content that forms little or no sulphated ash. Significant development work is needed to identify additive components compatible with PAG chemistry including their solubility in PAG oil. Miscibility of PAG fluids with mineral base oil is another challenge for oil change service. There is PAG chemistry (oil soluble PAG, OSP) which is soluble in mineral oils but the formulation explored in this investigation did not show significant friction reduction in motored engine tests. Again, highlighting the need for additive development for specific PAG chemistry. The thermal oxidation behavior of these oils has not been explored in this investigation and needs attention.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2017

Annual Report: DOE Advanced Combustion Systems & Fuels R&D; Light-Duty Diesel Combustion

Despite compliance issues in previous years, automakers have demonstrated that the newest generation of diesel power trains are capable of meeting all federal and state regulations (EPA, 2016). Diesels continue to be a cost-effective, efficient, powerful propulsion source for many light- and medium-duty vehicle applications (Martec, 2016). Even modest reductions in the fuel consumption of light- and medium duty diesel vehicles in the U.S. will eliminate millions of tons of CO2 emissions per year. Continued improvement of diesel combustion systems will play an important role in reducing fleet fuel consumption, but these improvements will require an unprecedented scientific understanding of how changes in engine design and calibration affect the mixture preparation, combustion, and pollutant formation processes that take place inside the cylinder. The focus of this year’s research is to provide insight into the physical mechanisms responsible for improved thermal efficiency observed with a stepped-lip piston. Understanding how piston design can influence efficiency will help engineers develop and optimize new diesel combustion systems.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2018

Medium-Duty Diesel Combustion

Faster combustion improves the efficiency of a diesel engine, and in medium-duty diesel engines, interactions between the fuel sprays and the piston bowl walls play a key role in determining heat-release rates. Stepped-lip pistons can promote the formation of vortices that are correlated with faster, more efficient heat-release, but this behavior is primarily observed for late injection timings at which the engine is not operating at its peak efficiency. The objectives of this part of the project are to explain the physical mechanisms responsible for this phenomenon, to identify measures that may enhance vortex formation, and to quantify the extent to which these measures may improve the engine's thermal efficiency.

42 ENGINEERING↗
DOE OSTI2022

Efficient, Compact, and Smooth Variable Propulsion Motor (Final Report)

In this project, a new architecture of highly efficient hydraulic motor was developed for the propulsion of off-highway vehicles. The motor uses an adjustable linkage driving a cam to vary the displacement of the piston, resulting in a Variable Displacement Linkage Motor (VDLM). The motor uses low friction rolling element bearings to significantly reduce mechanical friction, especially in the demanding low-speed high-torque conditions experienced by off-highway vehicles. The VDLM has high torque capabilities for its size due to the radial piston packaging and use of a multi-lobe cam. A VDLM is very smooth due to the ability to tune the torque ripple through the design of the cam profile. The project was divided into three periods. During the first period, a dynamic model was constructed of the motor to predict the performance of the motor and the vehicle. During the second period, a single-cylinder learning prototype was designed, built, and tested to validate the models constructed in the first period. In the third period, a multi-cylinder prototype motor was optimized, designed, fabricated, and tested. The motor demonstrated excellent mechanical efficiency (above 92.5% across the range of displacements), but the experimentally measure volumetric efficiency was lower than expected due to higher leakage rates created by the poor tolerance control on the prototype. To validate the dynamic models developed in the first period and better understand design trade-offs. In the third period a multi-cylinder concept demonstration prototype will be designed, fabricated, and tested. The final prototype will be tested on a motor dynamometer and will be utilized in hardware-in-the-loop testing to demonstrate its efficiency and performance impacts on the overall drive train. The experimental results were used in a drive train simulation of a compact track loader operating through a drive cycle. Using the VDLM in a hydrostatic circuit yielded 17.1% reduction in fuel consumption and 36.5% reduction in a series hybrid transmission.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Temperature-Following Thermal Barrier Coatings for High Efficiency Engines (Final Report)

HRL Laboratories and General Motors (GM), pursued this effort to increase the efficiency of internal combustion engines (ICEs) by developing and implementing temperature-following thermal barrier coatings (TBCs) to decrease heat loss from the combustion chamber. HRL developed microsphere TBCs based on hollow high-temperature alloy spheres with average diameter of 50 μm and wall thickness ~1 μm (microspheres) that achieve unprecedented low thermal conductivity and heat capacity (10X lower than the state of the art) while offering exceptional environmental and mechanical resistance.> In current ICEs, approximately 29% of the fuel’s energy is lost to the cooling system and about 22% goes into moving the car. By limiting heat losses from the combustion chamber with insulating coatings, fuel energy can be redirected into additional piston work and into the exhaust stream. The additional energy that goes into the exhaust stream can be turned into useful work through the use of an exhaust energy recovery device, such as turbocompounding and/or through driving a turbocharger to increase the power density of the engine allowing downsizing. Insulating coatings for piston crowns have been pursued in the past, but previous materials—typically ceramics—exhibited low thermal conductivity but retained high heat capacity. Such materials reduce heat losses but stabilize at a high surface temperature. The high surface temperature heats the incoming gases, which lowers volumetric efficiency and increases propensity for knock, resulting in degraded engine performance. This program developed an innovative new material that combines low thermal conductivity with low heat capacity. These unique properties allow it to follow rapid changes in gas temperature during each combustion cycle. A metallic microsphere TBC has been demonstrated that exhibits increased surface temperature during the combustion period, resulting in reduced heat transfer losses, while still returning to a low surface temperature during the gas exchange period. A 10X lower thermal conductivity and heat capacity than state-of-the-art thermal barrier coatings has been demonstrated. These unprecedented thermal properties are achieved through the coating architecture, which consists of closed pores on the microscale and exhibits a total porosity of 90% to 95%. By selecting a high-temperature nickel alloy as the coating material, the ductility and strength of metals can be harnessed to achieve much better durability and damage tolerance than brittle ceramic coatings can achieve.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Ducted Fuel Injection And Cooled Spray Technologies For Particulate Control In Heavy-duty Diesel Engines (Final Report)

Cooled Spray (CS) and Ducted Fuel Injection (DFI) are in-cylinder technologies for diesel engines that can reduce particulate matter and soot emissions and data has been published showing that these technologies can reduce soot emissions by 75-100% for some engines at some operating conditions. However, little is known about scaling the devices for engine size. Additionally, the performance of either technology over the engine duty cycle has not been explored. This project addresses both of these points through single-cylinder engine investigations. The objectives of this project are to provide details about dimensional scaling of these devices and to demonstrate 75% PM reduction over a range of operating conditions on a single-cylinder engine. Two engines were used for this project: a 125mm bore optically accessible engine at Sandia National Laboratories and a 168mm bore metal engine at Southwest Research Institute. The optical engine was used to study the performance of DFI and CS inserts for a large injector orifice diameter injector that is characteristic of a locomotive engine and to perform scaling studies for DFI. The metal engine was used to perform scaling and alignment studies for CS and to evaluate the technology for both EGR and non-EGR engines over the engine operating map. Modifications were required for both engines to accept the prototype inserts being tested. The optical engine required a new fuel injector, cylinder head and piston so that tests could be run at the pressures and engine speeds required. Additionally, a novel rotating stage was designed for the optical engine to simplify alignment of the modules. The metal engine required a modified cylinder head to accept CS inserts and a modified piston to provide additional space around the fuel injector for the CS inserts. Tests on the optical engine showed that DFI reduces PM emissions for both small injector orifices (0.170mm diameter) and large injector orifices (0.290mm). For high load testing, the DFI modules were not as effective as at low load testing, but it was acknowledged that minimal geometric optimization was performed and more improvements may be possible. Comparing DFI to CS and conventional diesel combustion (CDC), DFI performed better than CS or CDC. The CS geometries used in these studies may not be ideal for that engine and additional modifications likely would improve performance. Tests on the metal engine showed PM reductions as high has 80% at some operating conditions with duty-cycle PM reductions of ~50% for EGR and non-EGR configurations. The CS testing on the metal engine showed that chamfering of the fuel passage inlet either through hydro-erosion or mechanical grinding provided significant improvements in the PM reduction capabilities of the insert. Additionally, alignment sensitivities were explored and the data show that the tolerance to misalignment is approximately 0.05 to 0.1mm for the inserts that were studied here. Air-fuel ratio was shown to be important in the effectiveness of the CS inserts. In several tests, it was shown that the CS inserts are more effective at reducing the PM for high-AFR operating conditions compared to low AFR conditions. In summary, multiple designs were evaluated on both engines. It was found that for the conditions and configurations studied here, a fuel passage diameter of ~2.5mm performed best overall. Significant duty-cycle PM reductions are possible using these technologies and sensitivities to AFR, alignment fuel passage diameter and inlet fuel passage shaping were explored and are reported here. More PM reduction may be possible with improved geometric design and attention to alignment practices.

02 PETROLEUM↗
DOE OSTI2026

Deflagration to Detonation Transition Update: XDDT Code Modularization

A legacy FORTRAN 77 implementation of the Baer–Nunziato two-phase mixture theory for deflagration-to-detonation transition (DDT) in reactive granular materials—hereafter the XDDT (eXplosive DDT) code—has been modularized to Fortran 90 with modular structure, external input files, and adaptive mesh capability. During validation, two code defects were identified and corrected: an inconsistency in the nodal solid pressure evaluation and a nonphysical burn-front tracking criterion. The ignition criterion was also corrected to use the granular surface temperature from the interface heat transfer model, matching the original Baer implementation. An initial attempt to validate against Figure 3 of the original Baer and Nunziato (1986) paper revealed that the code’s detonation velocity on a 201-node mesh (5.5 km/s) was approximately 21% below the expected Chapman–Jouguet value for 70% TMD HMX (∼7 km/s). Validation was redirected to the piston-driven DDT experiments of McAfee et al. (1989), Shot B-9036, for which well-characterized ionization-pin data are available. With the compaction-burn coefficient calibrated to 𝐶 𝛼 = 75, the XDDT code reproduces the DDT transition time to within 0.4% and produces a steady-state detonation velocity within 4% of the McAfee experimental value of 6.36 km/s. The burn model was generalized to support pressure-dependent exponents, enabling application to nitrocellulose-based ball propellants (TS3659) with a cube-root pressure dependence. Validation against the Sandusky/Baer PDC82 piston-impact experiment yielded a reactive wave velocity of 2.3–2.8 km/s, in good agreement with the experimental value of ∼2.2 km/s, and wave coalescence within 5% of the experimental timing. The mathematical model, input parameter requirements, and a roadmap for extending XDDT to PETN with an autocatalytic burn model are presented.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2017

Steps to achieving high-resolution NMR spectroscopy on solutions at GPa pressure

Recent theoretical advances and molecular-dynamic estimates of the dielectric constant of water have extended the HKF model for aqueous solution chemistry up to 6.0 gigapascals (GPa), which are conditions well beyond the capabilities of conventional NMR spectroscopy (Pan et al., 2013; Sverjensky et al., 2014, see also Wasserman and others, 1995). These developments provide strong motivation to design a simple NMR probe that allows experiments on solutions, at high resolution, to pressures of a few GPa (Pautler et al., 2014; Ochoa et al., 2015; 2016). Here we describe the performance of a compact NMR probe that can reach several GPa pressures. The probe is made by placing a solenoid microcoil inside of a standard piston-cylinder device used in solid-state physics. High pressures are achieved in the sample by applying force to a coaxial piston. Early designs of the probe, although useful, were limited in sample size to ~10-15μL. Here we describe modifications that allow greatly improved resolution and sensitivity, including 1H-1H NMR correlation spectroscopy, on solutions at 2.8 GPa pressure. Sample sizes can be expanded if, instead of a standard NMR spectrometer that is built around a superconducting magnet, one employs a magnetic-resonance imaging (MRI) system that is built around a permanent magnet. The MRI systems can apply larger magnetic field gradients than conventional spectrometers, and thus have more robust shimming capability, which is needed because of the juxtaposition of different alloys in the pressure cell. More importantly, these systems can have magnetic fields that are oriented perpendicular to the magnet bore, which allows rotation of the coil within the axis of the pressure cell to increase sample volumes and pressure. Sensitivity is improved by replacing the traditional, but reduced-volume, closed sample container mounted in the center of the NMR detection coil with an open NMR coil that dangles freely in solution, thus making the sample solution itself the pressure-transmission fluid. The efficacy of these modifications are demonstrated by measuring 1 H NMR spectra for ethyl alcohol and ethyl alcohol/methyl alcohol mixtures at pressures up to 2.8 GPa. As a result, further developments are discussed that will allow geochemists to acquire aqueous solution NMR spectra at higher 3-4 GPa pressures.

58 GEOSCIENCES↗
DOE OSTI2023

Simulation of a rapid compression machine for evaluation of ignition chemistry and soot formation using gasoline/ethanol blends

Due to the projected decline of demand for gasoline in light duty engines and the advent of ethanol as a green fuel, the use of gasoline/ethanol blend fuels in heavy duty applications are being investigated as they are projected to have lower cost and lower lifecycle green house gas (GHG) emissions. In heavy duty engines, the primary mode of combustion is mixing controlled combustion where wide range of mixture conditions (equivalence ratio) exist. Soot emissions of these fuels in richer conditions are not well understood. The goal of this research is to evaluate some commercially available soot modeling codes for the particulate matter emissions from gasoline/ethanol fuel blends, especially at fuel rich conditions. A Rapid Compression Machine (RCM) is modeled in a three-dimensional numerical simulation using CONVERGE computational software using a reduced chemical kinetic mechanism with SAGE chemistry solver and a RANS k-ϵturbulence model with a sector model including the creviced piston. The creviced piston is used in the experimental setup to reduce boundary layer effects and to maintain a homogeneous core in the reaction cylinder. Computational fluid dynamics simulations are conducted for different gasoline-ethanol fuel blends from E10 (10% ethanol v/v) to E100. The fuel blend is modeled as a surrogate mixture of toluene, iso-octane, n-heptane for gasoline content, and ethanol. The computational results were validated against experimental results using pressure measurements and laser extinction diagnostics. Different soot models are investigated to evaluate their capability of predicting the sooting tendencies of fuel blends, especially in richer conditions experienced during mixing-controlled combustion. The experimental combustion characteristics such as the ignition delay of different blends of fuel are reasonably well predicted. The Particulate Size Mimic (PSM) model accurately predicts the soot generation characteristics of the different fuels, but the Hiroyasu-NSC model falls short in this regard. For accurate prediction of soot with the PSM model, the thermodynamic conditions during combustion must be accurately modeled. While the current computational modeling tools can produce accurate results for the prediction of particulate matter emissions, there is much work to be done in improving our understanding of the underlying fundamental processes.

Energy & Fuels↗
DOE OSTI2018

Does Marine Surface Tension Have Global Biogeography? Addition for the OCEANFILMS Package

We apply principles of Gibbs phase plane chemistry across the entire ocean-atmosphere interface to investigate aerosol generation and geophysical transfer issues. Marine surface tension differences comprise a tangential pressure field controlling trace gas fluxes, primary organic inputs, and sea spray salt injections, in addition to heat and momentum fluxes. Mapping follows from the organic microlayer composition, now represented in ocean system models. Organic functional variations drive the microforcing, leading to (1) reduced turbulence and (by extension) laminar gas-energy diffusion; plus (2) altered bubble film mass emission into the boundary layer. Interfacial chemical behaviors are, therefore, closely reviewed as the background. We focus on phase transitions among two dimensional “solid, liquid, and gaseous” states serving as elasticity indicators. From the pool of dissolved organic carbon (DOC) only proteins and lipids appear to occupy significant atmospheric interfacial areas. The literature suggests albumin and stearic acid as the best proxies, and we distribute them through ecodynamic simulation. Consensus bulk distributions are obtained to control their adsorptive equilibria. We devise parameterizations for both the planar free energy and equation of state, relating excess coverage to the surface pressure and its modulus. Constant settings for the molecular surrogates are drawn from laboratory study and successfully reproduce surfactant solid-to-gas occurrence in compression experiments. Since DOC functionality measurements are rare, we group them into super-ecological province tables to verify aqueous concentration estimates. Outputs are then fed into a coverage, tension, elasticity code. The resulting two dimensional pressure contours cross a critical range for the regulation of precursor piston velocity, bubble breakage, and primary aerosol sources plus ripple damping. Concepts extend the water-air adsorption theory currently embodied in our OCEANFILMS aerosol emissions package, and the two approaches could be inserted into Earth System Models together. Uncertainties in the logic include kinetic and thermochemical factors operating at multiple scales.

54 ENVIRONMENTAL SCIENCES↗