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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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Method of achieving ultra-wideband true-time-delay beam steering for active electronically scanned arrays

The various embodiments presented herein relate to beam steering an array antenna by modifying intermediate frequency (IF) waveforms prior to conversion to RF signals. For each channel, a direct digital synthesis (DDS) component can be utilized to generate a waveform or modify amplitude, timing and phase of a waveform relative to another waveform, whereby the generation/modification can be performed prior to the IF input port of a mixer on each channel. A local oscillator (LO) signal can be utilized to commonly drive each of the mixers. After conversion at the RF output port of each of the mixers, each RF signal can be transmitted by a respective antenna element in the antenna array. Initiation of transmission of each RF signal can be performed simultaneously at each antenna. The process can be reversed during receive whereby timing, amplitude, and phase of the received can be modified digitally post ADC conversion.

Loui, Hung↗
DOE OSTI2017

Rubble Fire Multi-Phase Model Development

This report presents multi-phase modeling approaches that are developed for simulating rubble fire scenarios similar to a large-scale rubble pool fire test at Sandia National Laboratories using composite materials and jet fuel. The rubble pool fire test burnt oddly shaped combustible solid objects submerged in liquid fuel. As an intermediate step toward a full scale rubble fire simulation, various model improvement tasks were performed. For modeling solid decomposition, a multi-step degradation model was used for canonical verification problems and the Chemical Percolation for Devolatilization (CPD) approach was implemented. Capabilities of Lagrangian particle approach has been extended such that a group of particles may represent a solid bulk. For gas-liquid interface, the volume of fluid (VOF) technique was implemented and relevant physics were added. The developed tools offer a potential for simulating three-phase (gas, liquid, and solid) combustion applications.

42 ENGINEERING↗
DOE OSTI2016

GaAs/Ge crystals grown on Si substrates patterned down to the micron scale

Monolithic integration of III-V compounds into high density Si integrated circuits is a key technological challenge for the next generation of optoelectronic devices. In this work, we report on the metal organic vapor phase epitaxy growth of strain-free GaAs crystals on Si substrates patterned down to the micron scale. The differences in thermal expansion coefficient and lattice parameter are adapted by a 2-μm-thick intermediate Ge layer grown by low-energy plasma enhanced chemical vapor deposition. The GaAs crystals evolve during growth towards a pyramidal shape, with lateral facets composed of (111) planes and an apex formed by (137) and (001) surfaces. The influence of the anisotropic GaAs growth kinetics on the final morphology is highlighted by means of scanning and transmission electron microscopy measurements. The effect of the Si pattern geometry, substrate orientation, and crystal aspect ratio on the GaAs structural properties was investigated by means of high resolution X-ray diffraction. The thermal strain relaxation process of GaAs crystals with different aspect ratio is discussed within the framework of linear elasticity theory by Finite Element Method simulations based on realistic geometries extracted from cross-sectional scanning electron microscopy images.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Monoclinic 122-Type BaIr2Ge2 with a Channel Framework: A Structural Connection between Clathrate and Layered Compounds

A new 122-type phase, monoclinic BaIr2Ge2 is successfully synthesized by arc melting; X-ray diffraction and scanning electron microscopy are used to purify the phase and determine its crystal structure. BaIr2Ge2 adopts a clathrate-like channel framework structure of the monoclinic BaRh2Si2-type, with space group P21/c. Structural comparisons of clathrate, ThCr2Si2, CaBe2Ge2, and BaRh2Si2 structure types indicate that BaIr2Ge2 can be considered as an intermediate between clathrate and layered compounds. Magnetic measurements show it to be diamagnetic and non-superconducting down to 1.8 K. Different from many layered or clathrate compounds, monoclinic BaIr2Ge2 displays a metallic resistivity. Electronic structure calculations performed for BaIr2Ge2 support its observed structural stability and physical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2013

THE INSIDIOUS BOOSTING OF THERMALLY PULSING ASYMPTOTIC GIANT BRANCH STARS IN INTERMEDIATE-AGE MAGELLANIC CLOUD CLUSTERS

In the recent controversy about the role of thermally pulsing asymptotic giant branch (TP-AGB) stars in evolutionary population synthesis (EPS) models of galaxies, one particular aspect is puzzling: TP-AGB models aimed at reproducing the lifetimes and integrated fluxes of the TP-AGB phase in Magellanic Cloud (MC) clusters, when incorporated into EPS models, are found to overestimate, to various extents, the TP-AGB contribution in resolved star counts and integrated spectra of galaxies. In this paper, we call attention to a particular evolutionary aspect, linked to the physics of stellar interiors, that in all probability is the main cause of this conundrum. As soon as stellar populations intercept the ages at which red giant branch stars first appear, a sudden and abrupt change in the lifetime of the core He-burning phase causes a temporary 'boost' in the production rate of subsequent evolutionary phases, including the TP-AGB. For a timespan of about 0.1 Gyr, triple TP-AGB branches develop at slightly different initial masses, causing their frequency and contribution to the integrated luminosity of the stellar population to increase by a factor of ∼2. The boost occurs for turn-off masses of ∼1.75 M{sub ☉}, just in the proximity of the expected peak in the TP-AGB lifetimes (for MC metallicities), and for ages of ∼1.6 Gyr. Coincidently, this relatively narrow age interval happens to contain the few very massive MC clusters that host most of the TP-AGB stars used to constrain stellar evolution and EPS models. This concomitance makes the AGB-boosting particularly insidious in the context of present EPS models. As we discuss in this paper, the identification of this evolutionary effect brings about three main consequences. First, we claim that present estimates of the TP-AGB contribution to the integrated light of galaxies derived from MC clusters are biased toward too large values. Second, the relative TP-AGB contribution of single-burst populations falling in this critical age range cannot be accurately derived by approximations such as the fuel consumption theorem, which ignore, by construction, the above evolutionary effect. Third, a careful revision of AGB star populations in intermediate-age MC clusters is urgently demanded, promisingly with the aid of detailed sets of stellar isochrones.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1992

Integration of thermal and environmental control systems during Space Station Freedom early assembly phase

An overview of Space Station Freedom Thermal Control System (TCS) and Environmental Control and Life Support System (ECLSS) integration is presented for Stages 2-6. Particular attention is given to issues associated with integrating five distinct, functioning spacecraft with hardware not specifically designed for intermediate stages. Areas specifically addressed include integrated ECLSS temperature and humidity control performance, thermal load balancing, performance and verification requirements, interface verification procedures, TCS activation sequence, resource allocation and Space Shuttle integration.

Di Pietro, David A.↗
DOE OSTI2014

Collapse of ferromagnetism in itinerant-electron system: A magnetic, transport properties, and high pressure study of (Hf,Ta)Fe{sub 2} compounds

The magnetism and transport properties were studied for Laves (Hf,Ta)Fe{sub 2} itinerant-electron compounds, which exhibit a temperature-induced first-order transition from the ferromagnetic (FM) to the antiferromagnetic (AFM) state upon heating. At finite temperatures, the field-induced metamagnetic phase transition between the AFM and FM has considerable effects on the transport properties of these model metamagnetic compounds. A large negative magnetoresistance of about 14% is observed in accordance with the metamagnetic transition. The magnetic phase diagram is determined for the Laves Hf{sub 1−x}Ta{sub x}Fe{sub 2} series and its Ta concentration dependence discussed. An unusual behavior is revealed in the paramagnetic state of intermediate compositions, it gives rise to the rapid increase and saturation of the local spin fluctuations of the 3d electrons. This new result is analysed in the frame of the theory of Moriya. For a chosen composition Hf{sub 0.825}Ta{sub 0.175}Fe{sub 2}, exhibiting such remarkable features, a detailed investigation is carried out under hydrostatic pressure up to 1 GPa in order to investigate the volume effect on the magnetic properties. With increasing pressure, the magnetic transition temperature T{sub FM-AFM} from ferromagnetic to antiferromagnetic order decreases strongly non-linearly and disappears at a critical pressure of 0.75 GPa. In the pressure-induced AFM state, the field-induced first-order AFM-FM transition appears and the complex temperature dependence of the AFM-FM transition field is explained by the contribution from both the magnetic and elastic energies caused by the significant temperature variation of the amplitude of the local Fe magnetic moment. The application of an external pressure leads also to the progressive decrease of the Néel temperature T{sub N}. In addition, a large pressure effect on the spontaneous magnetization M{sub S} for pressures below 0.45 GPa, dln(M{sub s})/dP = −6.3 × 10{sup −2 }GPa{sup −1} was discovered. The presented results are consistent with Moriya's theoretical predictions and can significantly help to better understand the underlying physics of itinerant electron magnetic systems nowadays widely investigated for both fundamental and applications purposes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

A Unified Mechanism on the Formation of Acenes, Helicenes, and Phenacenes in the Gas Phase

A unified low-temperature reaction mechanism on the formation of acenes, phenacenes, and helicenes—polycyclic aromatic hydrocarbons (PAHs) that are distinct via the linear, zigzag, and ortho-condensed arrangements of fused benzene rings—is illustrated. This mechanism is mediated through a barrierless, vinylacetylene mediated gas-phase chemistry utilizing tetracene, [4]phenacene, and [4]helicene as benchmarks contesting established ideas that molecular mass growth processes to PAHs transpire at elevated temperatures. This mechanism opens up an isomer-selective route to aromatic structures involving submerged reaction barriers, resonantly stabilized free-radical intermediates, and systematic ring annulation potentially yielding molecular wires along with racemic mixtures of helicenes in deep space. Thus, connecting helicene templates to the Origins of Life ultimately changes our hypothesis on interstellar carbon chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Microwave-assisted catalytic gasification of mixed plastics and corn stover for low tar, hydrogen-rich syngas production

The challenge for efficient management of post-consumer plastic and biomass waste has grown over the past few decades due to their dramatic increases. In comparison to conventional gasification, microwave-assisted co-gasification of plastics and corn stover offers many benefits, including increased H 2 yield and gas components compared to unfavorable char/tar. Nonetheless, for future commercialization of the process and ease of product separation, further reduction of the undesirable tar is necessary, which can be achieved over the catalytic route. Here, in this work, we studied the catalytic effect of magnetite for microwave-assisted co-gasification of corn stover and plastic to make syngas with higher H 2 and lower tar selectivity over non-catalytic conditions. A 1:1:1 ratio of plastic-corn stover-magnetite was used to evaluate the reaction parameters such as temperature, space velocity, heating media, and catalytic cycles under gasification conditions. In comparison with the microwave non-catalytic route, a 100% increase in the total H 2 yield with 76% higher H 2 production efficiency (mmol/kWh) was achieved in the presence of the magnetite catalyst, while reducing the overall tar formation from 9% to 2%. When magnetite was reduced in situ during the reaction, it coupled with microwave and delivered oxygen radicals that cracked down plastic and corn stover intermediates generated from the synergistic effect under microwave heating. Soon after the oxygen transfer process initiated, magnetite reached its final oxidation state consisting of microwave-active Fe and Fe 3 C phases that continued coupling with microwaves along with the generated graphitic carbon to maintain the heat necessary to further reduce the generated tar and make additional gaseous products, as confirmed by XRD, Raman, and TGA analyses.

08 HYDROGEN↗
DOE OSTI2018

Influences of the molecular fuel structure on combustion reactions towards soot precursors in selected alkane and alkene flames

In this paper, we experimentally investigate the high-temperature oxidation kinetics of n-pentane, 1-pentene and 2-methyl-2-butene (2M2B) in a combustion environment using flame-sampling molecular beam mass spectrometry. The selected C 5 fuels are prototypes for linear and branched, saturated and unsaturated fuel components, featuring different C–C and C–H bond structures. It is shown that the formation tendency of species, such as polycyclic aromatic hydrocarbons (PAHs), yielded through mass growth reactions increases drastically in the sequence n-pentane < 1-pentene < 2M2B. This comparative study enables valuable insights into fuel-dependent reaction sequences of the gas-phase combustion mechanism that provide explanations for the observed difference in the PAH formation tendency. First, we investigate the fuel-structure-dependent formation of small hydrocarbon species that are yielded as intermediate species during the fuel decomposition, because these species are at the origin of the subsequent mass growth reaction pathways. Second, we review typical PAH formation reactions inspecting repetitive growth sequences in dependence of the molecular fuel structure. Third, we discuss how differences in the intermediate species pool influence the formation reactions of key aromatic ring species that are important for the PAH growth process underlying soot formation. Finally, as a main result it was found that for the fuels featuring a C=C double bond, the chemistry of their allylic fuel radicals and their decomposition products strongly influences the combination reactions to the initially formed aromatic ring species and as a consequence, the PAH formation tendency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

The green bank northern celestial cap pulsar survey. I. Survey description, data analysis, and initial results

We describe an ongoing search for pulsars and dispersed pulses of radio emission, such as those from rotating radio transients (RRATs) and fast radio bursts, at 350 MHz using the Green Bank Telescope. With the Green Bank Ultimate Pulsar Processing Instrument, we record 100 MHz of bandwidth divided into 4096 channels every 81.92 μs. This survey will cover the entire sky visible to the Green Bank Telescope (δ > –40°, or 82% of the sky) and outside of the Galactic Plane will be sensitive enough to detect slow pulsars and low dispersion measure (<30 pc cm{sup –3}) millisecond pulsars (MSPs) with a 0.08 duty cycle down to 1.1 mJy. For pulsars with a spectral index of –1.6, we will be 2.5 times more sensitive than previous and ongoing surveys over much of our survey region. Here we describe the survey, the data analysis pipeline, initial discovery parameters for 62 pulsars, and timing solutions for 5 new pulsars. PSR J0214+5222 is an MSP in a long-period (512 days) orbit and has an optical counterpart identified in archival data. PSR J0636+5129 is an MSP in a very short-period (96 minutes) orbit with a very low mass companion (8 M{sub J}). PSR J0645+5158 is an isolated MSP with a timing residual RMS of 500 ns and has been added to pulsar timing array experiments. PSR J1434+7257 is an isolated, intermediate-period pulsar that has been partially recycled. PSR J1816+4510 is an eclipsing MSP in a short-period orbit (8.7 hr) and may have recently completed its spin-up phase.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Time-resolved broadband cavity-enhanced absorption spectroscopy for chemical kinetics.

Experimental measurements of elementary reaction rate coefficients and product branching ratios are essential to our understanding of many fundamentally important processes in Combustion Chemistry. However, such measurements are often impossible because of a lack of adequate detection techniques. Some of the largest gaps in our knowledge concern some of the most important radical species, because their short lifetimes and low steady-state concentrations make them particularly difficult to detect. To address this challenge, we propose a novel general detection method for gas-phase chemical kinetics: time-resolved broadband cavity-enhanced absorption spectroscopy (TR-BB-CEAS). This all-optical, non-intrusive, multiplexed method enables sensitive direct probing of transient reaction intermediates in a simple, inexpensive, and robust experimental package.

Sheps, Leonid↗
DOE OSTI2017

Final Scientific/Technical Report: Characterizing the Response of the Cascadia Margin Gas Hydrate Reservoir to Bottom Water Warming Along the Upper Continental Slope

The objective of this project is to understand the response of the WA margin gas hydrate system to contemporary warming of bottom water along the upper continental slope. Through pre-cruise analysis and modeling of archive and recent geophysical and oceanographic data, we (1) inventoried bottom simulating reflectors along the WA margin and defined the upper limit of gas hydrate stability, (2) refined margin-wide estimates of heat flow and geothermal gradients, (3) characterized decadal scale temporal variations of bottom water temperatures at the upper continental slope of the Washington margin, and (4) used numerical simulations to provide quantitative estimates of how the shallow boundary of methane hydrate stability responds to modern environmental change. These pre-cruise results provided the context for a systematic geophysical and geochemical survey of methane seepage along the upper continental slope from 48° to 46°N during a 10-day field program on the R/V Thompson from October 10-19, 2014. This systematic inventory of methane emissions along this climate-sensitive margin corridor and comprehensive sediment and water column sampling program provided data and samples for Phase 3 of this project that focused on determining fluid and methane sources (deep-source vs. shallow; microbial, thermogenic, gas hydrate dissociation) within the sediment, and how they relate to contemporary intermediate water warming. During the 2014 research expedition, we sampled nine seep sites between ~470 and 520 m water depth, within the zone of predicted methane hydrate retreat over the past 40 years. We imaged 22 bubble plumes with heights commonly rising to ~300 meters below sea level with one reaching near the sea surface. We collected 22 gravity cores and 20 CTD/hydrocasts from the 9 seeps and at background locations (no acoustic evidence of seepage) within the depth interval of predicted downslope retreat of the methane hydrate stability zone. Approximately 300 pore water samples were extracted from the gravity cores, and the pore water was analyzed for a comprehensive suite of solutes, gases, and stable isotope ratios. This comprehensive geochemical dataset was used to characterize the fluid and gas source(s) at each of the seep sites surveyed. The primary results of this project are: 1) Bottom simulating reflector-derived heat flow values decrease from 95 mW/m2 10 km east of the deformation front to ~60 mW/m2 60 km landward of the deformation front, with anomalously low values of ~25 mW/m2 on a prominent mid-margin terrace off central Washington. 2) The temperature of the incoming sediment/ocean crust interface at the deformation front ranges between 164-179 oC off central Washington, and the 350 oC isotherm at the top of the subducting ocean crust occurs 95 km landward of the deformation front. Differences between BSR-derived heat flow and modeled conductive heat flow suggest mean upward fluid flow rates of 0.4 cm/yr across the margin, with local regions (e.g. fault zones) exhibiting fluid flow rates up to 3.5 cm/yr. 3) A compilation of 2122 high-resolution CTD, glider, and Argo float temperature profiles spanning the upper continental slope of the Washington margin from the years 1968 to 2013 show a long-term warming trend that ranges from 0.006-0.008 oC/yr. Based on this long-term bottom water warming, we developed a 2-D thermal model to simulate the change in sediment temperature distribution over this period, along with the downslope retreat of the methane hydrate stability field. Over the 43 years of the simulation, the thermal disturbance propagated 30 m into the sediment column, causing the base of the methane hydrate stability field to shoal ~13 m and to move ~1 km downslope. 4) A preliminary analysis of seafloor observations and mid-water column acoustic data to detect bubble plumes was used to characterize the depth distribution of seeps along the Cascadia margin. These results indicate high bubble plume densities along the continental shelf at water depths <180 m and at the upper limit of methane hydrate stability along the Washington margin. 5) The majority of the seeps cored during the 2014 research expedition on the R/V Thompson contained abundant authigenic carbonate indicating that they are locations of long-lived seepage rather than emergent seep systems related to methane hydrate dissociation. Despite the evidence for enhanced methane seepage at the upper limit of methane hydrate stability along the Washington margin, we found no unequivocal evidence for active methane hydrate dissociation as a source of fluid and gas at the seeps surveyed. The pore fluid and bottom water chemistry shows that the seeps are fed by a variety of fluid and methane sources, but that methane hydrate dissociation, if occurring, is not widespread and is only a minor source (below the detection limit of our methods). Collectively, these results provide a significant advance in our understanding of the thermal structure of the Cascadia subduction zone and the fluid and methane sources feeding seeps along the upper continental slope of the Washington-sector of the Cascadia margin. Though we did not find unequivocal evidence for methane hydrate dissociation as a source of water and methane at the upper pressure-temperature limit of methane hydrate stability at present, continued warming of North Pacific Intermediate Water in the future has the potential to impact the methane hydrate reservoir in sediments at greater depths along the slope. Thus, this study provides a strong foundation and the necessary characterization of the background state of seepage at the upper limit of methane hydrate stability for future investigations of this important process.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1975

Aluminum under high pressure. I - Equation of state

A curve of applied pressure versus lattice constant is calculated for single-crystal aluminum. It results from an application of the method of structural expansions for deriving the energies of simple metals, a method known to give reasonable results for the elastic constants even at second order in the effective electron-ion interaction. The latter is taken from Fermi-surface analysis, and it is verified that the extant face-centered cubic structure remains the preferred crystalline phase up to the highest pressures considered. Arguments are given to suggest that the curve should have reasonable a priori accuracy and can admit possible improvement if experimental data in the intermediate-pressure region can be provided to refine the (in principle) energy-dependent pseudopotential. At three megabars, the lattice constant is reduced by only 22 per cent; the ion cores at this pressure are still very well separated.

Friedli, C.↗
NASA NTRS1987

Seasonal cycling of sulfur and iron in porewaters of a Delaware salt marsh

An extensive pore water data set has been gathered in the Great Marsh, Delaware over various seasons, salinities, and tides. The data all point to a complimentary redox cycle for sulfur and iron which operates seasonally and tidally. Surface oxidizing conditions prevail in summer, with more reducing conditions at depth during the winter. During the spring tides which flood the marsh, pyrite oxidation occurs releasing excess dissolved iron (II) and sulfate to the porewaters, and precipitating authigenic solid iron phases. The redox conditions in the porewaters of the upper zone during the summer is poised between mildly oxidizing and mildly reducing conditions as shown by pE calculations. This redox environment and intermediate iron-sulfur redox species may be important for the stimulation of plant growth (photosynthesis) and sustenance of a viable microbial community (heterotrophy and chemoautropy).

Luther, George W., III↗
DOE OSTI2018

Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations

We present a complete exploration of the different fragmentation mechanisms of furan (C 4 H 4 O) operating at low and high energies. Three different theoretical approaches are combined to determine the structure of all possible reaction intermediates, many of them not described in previous studies, and a large number of pathways involving three types of fundamental elementary mechanisms: isomerization, fragmentation, and H/H 2 loss processes (this last one was not yet explored). Our results are compared with the existing experimental and theoretical investigations for furan fragmentation. At low energies the first processes to appear are isomerization, which always implies the breaking of one C–O bond and one or several hydrogen transfers; at intermediate energies the fragmentation of the molecular skeleton becomes the most relevant mechanism; and H/H 2 loss is the dominant processes at high energy. However, the three mechanisms are active in very wide energy ranges and, therefore, at most energies there is a competition among them.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

TESTING CONVECTIVE-CORE OVERSHOOTING USING PERIOD SPACINGS OF DIPOLE MODES IN RED GIANTS

Uncertainties on central mixing in main-sequence (MS) and core He-burning (He-B) phases affect key predictions of stellar evolution such as late evolutionary phases, chemical enrichment, ages, etc. We propose a test of the extension of extra-mixing in two relevant evolutionary phases based on period spacing ({Delta}P) of solar-like oscillating giants. From stellar models and their corresponding adiabatic frequencies (respectively, computed with ATON and LOSC codes), we provide the first predictions of the observable {Delta}P for stars in the red giant branch and in the red clump (RC). We find (1) a clear correlation between {Delta}P and the mass of the helium core (M{sub He}); the latter in intermediate-mass stars depends on the MS overshooting, and hence it can be used to set constraints on extra-mixing during MS when coupled with chemical composition; and (2) a linear dependence of the average value of the asymptotic period spacing (({Delta}P){sub a}) on the size of the convective core during the He-B phase. A first comparison with the inferred asymptotic period spacing for Kepler RC stars also suggests the need for extra-mixing during this phase, as evinced from other observational facts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Elucidating Molecular Interactions in Glycerol Adsorption at the Metal–Water Interface with Density Functional Theory

Glycerol is an extremely versatile platform molecule for chemical and fuel production, as evidenced by successful demonstrations in electrochemical and thermochemical processes, where key catalytic chemistries occur at the solid–liquid interface. Despite the remarkable progress made in enriching the first-principles-based computational tool set to reveal and characterize solvent structures in the past decade, techniques for realistic and efficient molecular-level modeling to study aqueous-phase glycerol chemistry are still far from mature. Many aqueous-phase catalytic systems are deemed too complex for routine modeling because of their highly correlated structures at the heterogeneous solid–liquid interface. This invited feature article merges recent developments in quantum mechanical solvation models and oxygenated hydrocarbon conversion chemistry by revisiting the molecular interactions of adsorbed glycerol and its dehydrogenation intermediates at the water–metal interface. Explicit participation of water through the establishment of water–adsorbate, water–water, and water–metal interactions on Pt(111) was investigated using density functional theory. In periodic models, the adsorption favors networklike structures with adsorbates as nodal points linked by coadsorbed water molecules. We also showed that these adsorption patterns actually preserve the original bond-order-based scaling relationship framework established without the consideration of solvent. This behavior can be exploited to improve computational efficiency for future analysis of catalytic polyol conversions in the aqueous-phase environment.

Shan, Nannan↗