Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “energy use behavior”

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.

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

At least 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Control over Charge Separation by Imine Structural Isomerization in Covalent Organic Frameworks with Implications on CO 2 Photoreduction

Two-dimensional covalent organic frameworks (COFs) are an emerging class of photocatalytic materials for solar energy conversion. In this work, we report a pair of structurally isomeric COFs with reversed imine bond directions, which leads to drastic differences in their physical properties, photophysical behaviors, and photocatalytic CO 2 reduction performance after incorporating a Re(bpy)(CO) 3 Cl molecular catalyst through bipyridyl units on the COF backbone (Re-COF). Using the combination of ultrafast spectroscopy and theory, we attributed these differences to the polarized nature of the imine bond that imparts a preferential direction to intramolecular charge transfer (ICT) upon photoexcitation, where the bipyridyl unit acts as an electron acceptor in the forward imine case (f-COF) and as an electron donor in the reverse imine case (r-COF). These interactions ultimately lead the Re-f-COF isomer to function as an efficient CO 2 reduction photocatalyst, while the Re-r-COF isomer shows minimal photocatalytic activity. Furthermore, these findings not only reveal the essential role linker chemistry plays in COF photophysical and photocatalytic properties but also offer a unique opportunity to design photosensitizers that can selectively direct charges.

14 SOLAR ENERGY↗
DOE OSTI2023

Simulation-based assessment of ASHRAE Guideline 36, considering energy performance, indoor air quality, and control stability

This study assesses American Society of Heating, Refrigerating and Air-Conditioning Engineers Guideline 36 (G36) with a typical medium office building. Specifically, this study employed a Modelica model of a variable air volume (VAV) system that serves this building, which includes components for representing indoor virus transmission and filtration. It then implemented the G36 control sequences for both water-side and air-side equipment in Python. After that, this study conducted the assessment by co-simulating G36 and the Modelica model using the Building Operations Testing Framework. Unlike existing works, this work has three unique features: (1) It considers the interactions between control sequences for water-side and air-side equipment of the studied VAV system. (2) It assesses the performance of G36 from the perspective of IAQ. (3) It examines the short-term behaviors of the studied building under G36 to understand the control stability. This assessment confirms significant energy savings from G36, largely because of the interaction between supply air temperature and hot water controls. It also reveals a trade-off between the ability to slow the spread of virus and the energy performance via demand controlled ventilation. Lastly, it emphasizes the necessity of tuning local feedback control when implementing G36.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS2004

Developing Glassy Magnets from Simulated Composition of Martian Soil for Exploration Applications

The long-term exploration goals of NASA include developing human habitation on Mars and conducting scientific investigations on Mars and other planetary bodies. In situ resource processing is a key objective in this area. We focus on the possibility of making magnetic glasses in situ for potential applications development. The paper will focus on ongoing work at NASA Marshall Space Flight Center on making magnetic glass from Mars soil simulants and its characterization. Analysis of the glass morphology, strength, chemistry and resulting magnetic properties will provide a fundamental understanding of the synthesized material that can be used for potential applications development. in an effort to characterize the magnetic properties of the Mars glasses, a series of tests were performed at NASA MSFC. Preliminary tests indicated that the glasses were attracted to a magnet and also had a small amount of residual magnetism. They were opaque (almost black in color). As the first step, a sample of Mars 1 glass (approx.1 mm x 1 mm x 5 mm length) was machined, weighed and its hysteresis curve was measured using a Vibration Sample Magnetometer (VSM). Next, a small furnace was designed and built and the sample was baked in a graphite (reducing agent) crucible at 800 C in an Argon atmosphere for 3 hours in the presence of a uniform, transverse (transverse to the 5mm length of the sample) magnetic field of 0.37 Tesla. The treated sample showed reddening on the outside and showed substantially increased residual magnetism. This sample was again analyzed in the VSM. The data clearly showed that some chemical change occurred during the heat treatment (color change) and that both the glasses have useful magnetic properties. Although no orientation effects of the magnetic field were considered, the data showed the following: 1. Both glass samples are primarily soft magnets and display ferromagnetic behavior (hysteresis, saturation, etc.) 2. The treated glass has improved saturation magnetism (order of magnitude increase), retentivity (factor of 6 increase) and susceptibility (order of magnitude increase) compared to the untreated glass 3. The untreated sample has higher coercivity (approx.50% that of Nickel) than the treated sample 4. Both samples have similar energy density. Results from a systematic study to quantify the effects of processing conditions such as heat treatment, atmosphere, containerless processing (by electrostatic levitation), and applications of external magnetic fields of different strengths will be discussed. Efforts on optimizing the magnetic properties of the product and the feasibility of using it for a couple of specific magnetic applications such as heat generation using an ac field and for electro forming will also be covered. The latter is an in situ manufacturing technique being studied for in-space fabrication applications at MSFC.

Ramachandran, N.↗
DOE OSTI2024

DEPLOYING FAST CHARGING INFRASTRUCTURE FOR ELECTRIC VEHICLES IN URBAN NETWORKS: AN ACTIVITY-BASED APPROACH

This paper explores an important problem under the domain of network modeling, the optimal configuration of charging infrastructure for electric vehicles (EVs) in urban networks considering EV users' daily activities and charging behavior. This study proposes a charging behavior simulation model considering different initial state of charge (SOC), travel distance, availability of home chargers, and the daily schedule of trips for each traveler. The proposed charging behavior simulation model examines the complete chain of trips for EV users as well as the interdependency of trips traveled by each driver. The problem of finding the optimum charging configuration is then formulated as a mixed-integer nonlinear programming problem that considers the dynamics of travel time and travel distance, the interdependency of trips made by each driver, limited range of EVs, remaining battery capacity for recharging, waiting time in queue, and detour to access a charging station. This problem is solved using a metaheuristic approach for a large-scale case network. A series of examples are presented to demonstrate the model efficacy and explore the impact of energy consumption on the final SOC and the optimum charging infrastructure.

Chain of Trips↗
DOE OSTI2026

1990 CATS Household Travel Survey

The Chicago Area Transportation Study (CATS) 1990 Household Travel Survey was a self-administered mail-out mail-back survey. The purpose of the study was to update existing data on travel patterns and characteristics of Chicago residents. CATS surveyed the region on a county-by-county basis with the Chicago Central Business District in collaboration with the Urban Transportation Center of the University of Illinois. The study gathered demographic and travel behavior data from residents of northeastern Illinois who were 14 years old or older. 19,314 households participated in the survey. The study focused on non-work travel by motorized vehicle and by foot, and residents recorded their trips on a single travel day. Transportation-related variables include trip origin and destination, trip purpose, travel time, mode of travel used, vehicle occupancy, and walking distance (if that transit mode was involved).

1Hz data↗
DOE OSTI2025

Large scale polymer toughening of two-dimensional materials revealed by in situ TEM fracture tests and multiscale simulations

Two-dimensional (2D) materials offer significant potential for applications in energy-harvesting devices, batteries, sensors, and transistors. However, their intrinsic brittleness makes them prone to mechanical failure, limiting their practical use. In this work, we perform in situ transmission electron microscopy (TEM) fracture tests on monolayer MoSe2 and uncover an extrinsic toughening effect induced by an ultrathin adsorbed polystyrene adlayer. This adlayer substantially enhances the fracture resistance of the 2D flakes. Through a combination of molecular dynamics simulations and finite element analysis, we elucidate the molecular mechanism behind this toughening effect. Further, it arises from the active crack-bridging behavior of entangled polymer chains and the formation of a fracture process zone that stabilizes crack propagation and increases the energy required for crack extension. The proposed toughening mechanism offers a pathway to improving the mechanical reliability of 2D material-based devices by mitigating the risk of sudden failure.

2D materials↗
DOE OSTI2024

De-risking fault leakage risk and containment integrity for subsurface storage applications

The subsurface is pivotal in the energy transition, for the sequestration of CO 2 and energy storage. It is crucial to understand to what extent geological faults may form leakage pathways that threaten the containment integrity of these projects. Fault flow behavior has been studied in the context of hydrocarbon development, supported by observations from wells drilled through faults, but such observations are rare in geoenergy projects. Focusing on mechanical behavior as early indicator of potential leakage risks, a probabilistic Coulomb Failure Stress workflow is developed and demonstrated using data from the Decatur CO 2 sequestration project to rank faults based on their containment risk. The analysis emphasizes the importance of fault throw relative to reservoir thickness and pore pressure change in assessing reactivation risks. Integrating this mechanical assessment with geological and dynamic fault analyses contributes to derisking fault containment for geoenergy applications, providing valuable insights for the successful development of subsurface storage projects.

58 GEOSCIENCES↗
DOE OSTI2026

2013 New Mexico Mid-Region Travel Survey

The 2013 New Mexico Mid-Region Travel Survey assessed travel behavior patterns to update a travel demand model for the Albuquerque Metropolitan Planning Area, which consists of Bernalillo County, Valencia County, and southern Sandoval County. It includes the cities of Albuquerque, Rio Rancho, Los Lunas, and Belen as well as some tribal lands. The Mid-Region Council of Governments contracted with Westat to conduct the survey, which included the collection of socio-demographic data and a one-day (24-hour) period of household travel behavior collected during weekdays (Monday through Friday). The survey also included a random selection of a 20% subsample of households (1,023 participants) to take part in a wearable global positioning system, technology-based component of the study, which was used to assess the level of trip under-reporting from the self-reported component of the survey.

1Hz data↗
DOE OSTI2020

Effects of groundwater pumping on ground surface temperature: A regional modeling study in the North China Plain

Over-exploitation of groundwater (GW) in the North China Plain (NCP) since the 1960s has many environmental consequences. However, understanding of the dominant mechanisms remains limited, particularly at regional scale. In this study, the coupled ParFlow.CLM model representing subsurface and land-surface processes and their interactions was applied in the NCP at high spatio-temporal resolutions. The model was validated using the water and energy fluxes reported in previous studies and from the JRA-55 reanalysis. Numerical experiments were designed to examine the relative impacts of GW pumping and irrigation on the ground surface temperature (GST). Results show significant effects of GW pumping on GST in the NCP. Generally, the subsurface acts as a buffer to temporal variations in heat fluxes at the land-surface, but long-term pumping can gradually weaken this buffer, resulting in increases in the spatio-temporal variability of GST, as exemplified by hotter summers and colder winters. Considering that changes of water table depth (WTD) can significantly affect land surface heat fluxes when WTD ranges roughly between 0.01–10 m, the 0.5 m/year increase of WTD simulated by the model due to pumping can continue to increase the average WTD and hence, disturb GST, for about 20 years from the pre-pumping WTD in the NCP, before the WTD exceeds 10 m. The variations of GST are expected to be faster initially and gradually slow down due to the nonlinear behaviors of GST with WTD. The findings from this study in the NCP may also have implications for other regions with GW depletion.

Yang, Chen↗
NASA NTRS2001

Response of Silicon-Based Linear Energy Transfer Spectrometers: Implication for Radiation Risk Assessment in Space Flights

There is considerable interest in developing silicon-based telescopes because of their compactness and low power requirements. Three such telescopes have been flown on board the Space Shuttle to measure the linear energy transfer spectra of trapped, galactic cosmic ray, and solar energetic particles. Dosimeters based on single silicon detectors have also been flown on the Mir orbital station. A comparison of the absorbed dose and radiation quality factors calculated from these telescopes with that estimated from measurements made with a tissue equivalent proportional counter show differences which need to be fully understood if these telescopes are to be used for astronaut radiation risk assessments. Instrument performance is complicated by a variety of factors. A Monte Carlo-based technique was developed to model the behavior of both single element detectors in a proton beam, and the performance of a two-element, wide-angle telescope, in the trapped belt proton field inside the Space Shuttle. The technique is based on: (1) radiation transport intranuclear-evaporation model that takes into account the charge and angular distribution of target fragments, (2) Landau-Vavilov distribution of energy deposition allowing for electron escape, (3) true detector geometry of the telescope, (4) coincidence and discriminator settings, (5) spacecraft shielding geometry, and (6) the external space radiation environment, including albedo protons. The value of such detailed modeling and its implications in astronaut risk assessment is addressed. c2001 Elsevier Science B.V. All rights reserved.

manned↗
NASA NTRS1993

A study of fiber volume fraction effects in notched unidirectional SCS-6/Ti-15V-3Cr-3Al-3Sn composite

Notched unidirectional SCS-6/Ti-15-3 composite of three different fiber volume fractions (vf = 0.15, 0.37, and 0.41) was investigated for various room temperature microstructural and material properties including: fatigue crack initiation, fatigue crack growth, and fracture toughness. While the matrix hardness is similar for all fiber volume fractions, the fiber/matrix interfacial shear strength and matrix residual stress increases with fiber volume fraction. The composite fatigue crack initiation stress is shown to be matrix controlled and occurs when the net maximum matrix stress approaches the endurance limit stress of the matrix. A model is presented which includes residual stresses and presents the composite initiation stress as a function of fiber volume fraction. This model predicts a maximum composite initiation stress at vf approximately 0.15 which agrees with the experimental data. The applied composite stress levels were increased as necessary for continued crack growth. The applied Delta(K) values at crack arrest increase with fiber volume fraction by an amount better approximated using an energy based formulation rather than when scaled linear with modulus. After crack arrest, the crack growth rate exponents for vf37 and vf41 were much lower and toughness much higher, when compared to the unreinforced matrix, because of the bridged region which parades with the propagating fatigue crack. However, the vf15 material exhibited a higher crack growth rate exponent and lower toughness than the unreinforced matrix because once the bridged fibers nearest the crack mouth broke, the stress redistribution broke all bridged fibers, leaving an unbridged crack. Degraded, unbridged behavior is modeled using the residual stress state in the matrix ahead of the crack tip. Plastic zone sizes were directly measured using a metallographic technique and allow prediction of an effective matrix stress intensity which agrees with the fiber pressure model if residual stresses are considered. The sophisticated macro/micro finite element models of the 0.15 and 0.37 fiber volume fractions presented show good agreement with experimental data and the fiber pressure model when an estimated effective fiber/matrix debond length is used.

Covey, Steven J.↗
DOE OSTI2022

Machine learning-based ethylene concentration estimation, real-time optimization and feedback control of an experimental electrochemical reactor

With the increase in electricity supply from clean energy sources, electrochemical reduction of carbon dioxide (CO 2 ) has received increasing attention as an alternative source of carbon-based fuels. As CO 2 reduction is becoming a stronger alternative for the clean production of chemicals, the need to model, optimize and control the electrochemical reduction of the CO 2 process becomes inevitable. However, on one hand, a first-principles model to represent the electrochemical CO 2 reduction has not been fully developed yet because of the complexity of its reaction mechanism, which makes it challenging to define a precise state-space model for the control system. On the other hand, the unavailability of efficient concentration measurement sensors continues to challenge our ability to develop feedback control systems. Gas chromatography (GC) is the most common equipment for monitoring the gas product composition, but it requires a period of time to analyze the sample, which means that GC can provide only delayed measurements during the operation. Moreover, the electrochemical CO 2 reduction process is catalyzed by a fast-deactivating copper catalyst and undergoes a selectivity shift from the product-of-interest at the later stages of experiments, which can pose a challenge for conventional control methods. To this end, machine learning (ML) techniques provide a potential approach to overcome those difficulties due to their demonstrated ability to capture the dynamic behavior of a chemical process from data. Motivated by the above considerations, we propose a machine learning-based modeling methodology that integrates support vector regression and first-principles modeling to capture the dynamic behavior of an experimental electrochemical reactor; this model, together with limited gas chromatography measurements, is employed to predict the evolution of gas-phase ethylene concentration. The model prediction is directly used in a proportional-integral (PI) controller that manipulates the applied potential to regulate the gas-phase ethylene concentration at energy-optimal set-point values computed by a real-time process optimizer (RTO). Specifically, the RTO calculates the operation set-point by solving an optimization problem to maximize the economic benefit of the reactor. Finally, suitable compensation methods are introduced to further account for the experimental uncertainties and handle catalyst deactivation. The proposed modeling, optimization, and control approaches are the first demonstration of active control for a CO 2 electrolyzer and contribute to the automation and scale-up efforts for electrified manufacturing of fuels and chemicals starting from CO 2 .

42 ENGINEERING↗
DOE OSTI2024

Cooperative Effects Drive Water Oxidation Catalysis in Cobalt Electrocatalysts through the Destabilization of Intermediates

A barrier to understanding the factors driving catalysis in the oxygen evolution reaction (OER) is understanding multiple over- lapping redox transitions in the OER catalysts. The complexity of these transitions obscure the relationship between the coverage of adsorbates and OER kinetics, leading to an experimental challenge in measuring activity descriptors, such as binding energies, as well as adsorbate interactions, which may destabilize intermediates and modulate their binding energies. Herein, we utilize a newly designed optical spectroelectrochemistry system to measure these phenomena in order to contrast the behavior of two electrocatalysts, cobalt oxyhydroxide (CoOOH) and cobalt-iron hexacyanoferrate (cobalt-iron Prussian blue, CoFe-PB). Three distinct optical spectra are observed in each catalyst, corresponding to three separate redox transitions, the last of which we show to be active for the OER using time-resolved spectroscopy and electrochemical mass spectroscopy. By combining predictions from density functional theory with parameters obtained from electroadsorption isotherms, we demonstrate that a destabilization of catalytic intermediates occurs with increasing coverage. In CoOOH, a strong (~0.34 eV/ monolayer) destabilization of a strongly bound catalytic intermediate is observed, leading to a potential offset between the accumulation of the intermediate and measurable O 2 evolution. We contrast these data to CoFe-PB, where catalytic intermediate generation and O 2 evolution onset coincide due to weaker binding and destabilization (~0.19 eV/monolayer). By considering a correlation between activation energy and binding strength, we suggest that such adsorbate driven destabilization may account for a significant fraction of the observed OER catalytic activity in both materials. Finally, we disentangle the effects of adsorbate interactions on state coverages and kinetics to show how adsorbate interactions determine the observed Tafel slopes. Crucially, the case of CoFe-PB shows that, even where interactions are weaker, adsorption remains non-Nernstian, which strongly influences the observed Tafel slope.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2006

Observed Scaling Behavior of Snow and Soil Moisture Signatures from the CLPX and NAFE Campaigns

Seasonal snow and soil moisture (SM) are important elements of the Earth's water cycle, acting as storage elements and by modulating water and energy exchanges between the land surface and the atmosphere and space. Accurate estimates of snow water equivalent (SWE) and SM also play an important role in weather and climate models over a range of scales. There are many advantages for the retrieval of snow parameters using passive microwave sensors. However, the current scale mismatch between many high-resolution applications and available satellite snow sensor footprints (approx.25km) presents challenges. There is also a scale mismatch for planned L-band soil moisture satellite measurements with their large (50-100 km) passive microwave footprints. Combined radiometer-radar schemes are being explored as possible aids, but this is still an area of ongoing research. Retrieval accuracies are limited in part by complex, and potentially nonlinear relationships between SWE or SM and microwave emission signatures. We will use airborne and satellite observations from two field campaigns to examine the scaling behavior of brightness temperatures and SWE and SM across scales from 100 meters to 10's of kilometers. The results will provide examples of the appropriate spatial sampling scales for new sensors, and guidance for downscaling schemes. The two campaigns are NASA's Cold Land Processes Experiment- 1 (CLPX- 1 : Colorado, 2002 & 2003), and the Australian National Airborne Field Experiment (NAFE, Nov, 2005). The analyses will also illustrate the roles and spatial scales of the underlying phenomena (e.g., vegetation, topography) that control subpixel heterogeneity.

Kim, Edward J.↗
DOE OSTI2020

Structure and Dynamics of Aqueous Electrolytes Confined in 2D-TiO 2 /Ti 3 C 2 T 2 MXene Heterostructures

The synthesis of heterostructures of different two-dimensional (2D) materials offers an approach to combine advantages of different materials constituting the heterostructure and ultimately enhance their performance for applications such as electrochemical energy storage, achieving high energy, and high-power densities. Understanding the behavior of ions and solvents in confinement between these dissimilar layers is critical to understand their performance and control. Considering aqueous electrolytes, we explore the heterostructure of 2D lepidocrocite-type TiO 2 (2D-TiO 2 ) and hydroxylated or O-terminated Ti 3 C 2 MXene using ReaxFF molecular dynamics simulations and elastic/quasielastic neutron scattering techniques. Simulating a bilayer water intercalation, we find that the extent of interlayer hydration is impacted most by the surface terminations on the MXene and is marginally affected by 2D-TiO 2 . However, the introduction of 2D-TiO 2 decreases the water self-diffusion due to the notch sites (i.e., surface oxygen ridges) entrapping water molecules. Intercalating alkali cations into the heterostructures, we find that Li + is predominantly adsorbed at the 2D-TiO 2 surface instead of the MXenes with the preferential occupation of the notch sites. In contrast, Na+ forms a planar solvation with water, while K + is adsorbed both at the O-terminated MXene and 2D-TiO 2 . This behavior is altered when OH-terminated MXene is involved—the repulsion from the protons on the MXene surface forces the K + ions to be adsorbed exclusively to 2D-TiO 2 , while Na + retains some of its solvation in the water layer due to its smaller size. In OH-terminated MXenes, we see a consistent transfer of protons from the MXene surface toward 2D-TiO 2 , implying a greater capacity to store protons in the heterostructures. Of the three cations simulated, Na + hinders the proton migration the least and Li + the most because of its position near the 2D-TiO 2 surface. Furthermore, 2D-TiO 2 /MXene heterostructures are likely to exhibit a higher energy density but lower power density, especially with Na + intercalation.

25 ENERGY STORAGE↗
NASA NTRS2004

Long-Lag, Wide-pulse Gamma-Ray Bursts

Currently, the best available probe of the early phase of gamma-ray burst (GRB) jet attributes is the prompt gamma-ray emission, in which several intrinsic and extrinsic variables determine GRB pulse evolution. Bright, usually complex bursts have many narrow pulses that are difficult to model due to overlap. However, the relatively simple, long spectral lag, wide-pulse bursts may have simpler physics and are easier to model. In this work we analyze the temporal and spectral behavior of wide pulses in 24 long-lag bursts, using a pulse model with two shape parameters - width and asymmetry - and the Band spectral model with three shape parameters. We find that pulses in long-lag bursts are distinguished both temporally and spectrally from those in bright bursts: the pulses in long spectral lag bursts are few in number, and approximately 100 times wider (10s of seconds), have systematically lower peaks in vF(v), harder low-energy spectra and softer high-energy spectra. We find that these five pulse descriptors are essentially uncorrelated for our long-lag sample, suggesting that at least approximately 5 parameters are needed to model burst temporal and spectral behavior. However, pulse width is strongly correlated with spectral lag; hence these two parameters may be viewed as mutual surrogates. We infer that accurate formulations for estimating GRB luminosity and total energy will depend on several gamma-ray attributes, at least for long-lag bursts. The prevalence of long-lag bursts near the BATSE trigger threshold, their predominantly low vF(v) spectral peaks, and relatively steep upper power-law spectral indices indicate that Swift will detect many such bursts.

Norris, J. P.↗
DOE OSTI2025

Adsorptive behavior of poly (vinylidene fluoride) membranes for the recovery of lignin-derived hydrophobic deep eutectic solvents

Abstract Recently, membrane technology has gained significant traction as an energy-efficient alternative to traditional thermal processes for solvent recovery. Deep eutectic solvents (DESs) have emerged as sustainable alternatives to conventional organic solvents, yet a systematic methodology for selecting compatible membrane materials for their recovery remains underdeveloped. This study established a predictive framework for membrane material selection in hydrophobic DES applications using Hansen Solubility Parameters (HSP) with inverted criteria targeting materials with relative energy difference (RED) values greater than 1.0. Flat sheet membranes were fabricated via the non-solvent induced phase separation (NIPS) technique. Four NIPS fabricated polymer membranes were evaluated: polysulfone, cellulose acetate, polyvinylidene fluoride (PVDF) fabricated with polyethylene glycol (PEG) as a pore-forming agent, and polybenzimidazole (PBI). The HSP approach successfully predicted membrane-solvent compatibility, with polysulfone (RED = 0.6) and cellulose acetate (RED = 0.9) dissolving completely within 24 h, while PVDF (RED = 1.9) and PBI (RED = 1.1) maintained structural integrity throughout a 7-day exposure period. Furthermore, PVDF demonstrated superior performance with minimal weight gain (3.0%), hydrophobic surface characteristics (122° water contact angle), and enhanced mechanical properties following DES exposure. Comprehensive chemical and morphological characterization confirmed PVDF’s chemical stability and revealed a surface-selective interaction mechanism involving simultaneous PEG (pore-forming agent) extraction and DES component adsorption. Adsorption kinetics followed pseudo-first-order behavior with reversible characteristics, best described by the Temkin isotherm model (R² = 0.9987). PVDF membranes-maintained separation functionality with average lignin rejection (75.2 ± 7.69%) and demonstrated filtration permeability of 2.0 ± 0.34 LMH/bar. This methodology provides a rational approach for membrane selection in emerging solvent systems, contributing to the advancement of sustainable separation technologies for DES-based biomass processing applications.

Science & Technology - Other Topics↗
DOE OSTI2025

Controlling Selective C–O and C–H Bond Scission of Methanol by Supporting Pt on TiN and Mo 2 N Model Surfaces and Powder Catalysts

Transition metal nitrides (TMNs) have been explored as effective supports for Pt due to their Pt-like electronic properties. However, there is a lack of fundamental understanding regarding the behavior of Pt on different TMNs (Pt/TMN). Herein two TMNs, Mo 2 N and TiN, were modified with Pt and compared using methanol decomposition as a probe reaction via both ultrahigh vacuum (UHV) studies on thin films and ambient-pressure batch reactor studies of powder catalysts. Temperature-programmed desorption (TPD) and high-resolution electron energy loss spectroscopy (HREELS) measurements were conducted under UHV conditions with Mo 2 N and TiN thin films. Mo 2 N was shown to favor C–H bond scission to form CO with a 56.2% selectivity, while TiN favored C–O bond scission to form CH 4 with a 74.5% selectivity. The addition of 0.9 monolayers (MLs) of Pt increased C–H bond scission selectivity to 89.7% and 49.2% for Mo 2 N and TiN respectively. Density functional theory (DFT) calculations on model surfaces revealed that the binding energy of O (BE *O ) was significantly reduced on Pt/TMNs, from −4.02 eV on Mo 2 N to −1.31 eV on Pt/Mo 2 N and −4.74 eV on TiN to −1.37 eV on Pt/TiN. As a result, C–O bond scission pathways were suppressed, leading to the preferential C–H bond scission that was observed experimentally. The C–O and C–H bond scission trends observed on thin films were then extended to powder catalysts, which demonstrated similar trends toward methanol decomposition. In conclusion, results from the current study establish that by combining UHV studies and DFT calculations over model surfaces, one can effectively predict the catalytic behavior of realistic TMN powder catalysts.

08 HYDROGEN↗