Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Transfer function design”

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 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Computational and Experimental Validation of Fractal-Fin, Dimpled Solar Heat Collector

A 3 foot x 3 foot x 3 foot aluminum solar collector was manufactured using computer numerical control. The interior of the device included six triangular dimpled fins for enhanced heat transfer. The interior vertical wall on the south side was also dimpled. The solar collector working fluid was based on water, and the collector consisted solely of passive heat transfer mechanisms (no moving parts), making it ideal for off-the-grid and rural applications. Two types of heat transfer experiments were conducted. One experiment had external flat heaters attached on the top and the front side, while the other four sides were insulated. Except for the bottom surface, the second experiment had all its exterior surfaces sprayed with black solar paint to collect as much solar heat as possible. Temperature data as a function of time was collected using 14 thermocouples spread strategically throughout the solar collector. In addition, computational fluid dynamics (CFD) simulations were conducted using the dynamic Smagorinsky large eddy simulation turbulence model. The first simulation considered that both the top and front surfaces were exposed to a fixed temperature of 313.7 K (105 °F), while the remaining four surfaces were insulated. For the second simulation, all conditions were the same, except that the temperature for both heated surfaces was raised to 350 K (170.3 °F). The two temperatures are expected to bound the solar collector operational temperature during the late- Spring, Summer, and early-Fall months. The solar collector design, experimental data, CFD output, and a discussion of five manufacturing approaches and costs are documented in this report.

14 SOLAR ENERGY↗
NASA NTRS1992

Software architecture for a distributed real-time system in Ada, with application to telerobotics

The architecture structure and software design methodology presented is described in the context of telerobotic application in Ada, specifically the Engineering Test Bed (ETB), which was developed to support the Flight Telerobotic Servicer (FTS) Program at GSFC. However, the nature of the architecture is such that it has applications to any multiprocessor distributed real-time system. The ETB architecture, which is a derivation of the NASA/NBS Standard Reference Model (NASREM), defines a hierarchy for representing a telerobot system. Within this hierarchy, a module is a logical entity consisting of the software associated with a set of related hardware components in the robot system. A module is comprised of submodules, which are cyclically executing processes that each perform a specific set of functions. The submodules in a module can run on separate processors. The submodules in the system communicate via command/status (C/S) interface channels, which are used to send commands down and relay status back up the system hierarchy. Submodules also communicate via setpoint data links, which are used to transfer control data from one submodule to another. A submodule invokes submodule algorithms (SMA's) to perform algorithmic operations. Data that describe or models a physical component of the system are stored as objects in the World Model (WM). The WM is a system-wide distributed database that is accessible to submodules in all modules of the system for creating, reading, and writing objects.

Olsen, Douglas R.↗
DOE OSTI2025

Constructing Water‐Stable Porous Organic Salts via Suppressed Proton Integration Using Fluorinated Tetrazole Tectons

Porous organic salts (POSs) are an emerging class of materials with ordered ionic architectures, offering excellent proton transfer and water uptake properties. However, conventional POS synthesis via strong acid–base neutralization (e.g., ─SO₃H and ─NH₂) leads to extensive hydrogen bonding with water, compromising stability in aqueous and water-lean environments. Here, we address this challenge by designing POSs with hydrophobic porous channels and minimal hydrogen bonding formation. Our key innovation is the use of fluorinated tetrazole as a weak acid tecton and a tetra-substituted imidazole precursor devoid of active protons as the base. Single-crystal analysis and computational modeling reveal that the structural integrity of the synthesized POSs arises primarily from cation–anion interactions, with water confined as clusters in the pores, independent of hydrogen bonding with the scaffold. Robustness of the POS structure under aqueous and water-lean conditions is confirmed by X-ray and neutron scattering, as well as computational modeling, confirming preserved packing and crystal structures. The stability of POS is further demonstrated in aqueous iodine capture, with imidazolium cations and C–F functionalizations serving as strong adsorption sites. As a result, the approach developed herein further pushes the boundary of POS materials to withstand both aqueous and water-lean conditions.

Fluorinated tecton↗
DOE OSTI2025

Plasmon Dynamics Driven by Aggregation of Tris(2,2′-bipyridine)ruthenium(II)-Functionalized Gold Nanoparticles Probed by XANES and Transient Absorption Spectroscopy

Energy conversion dynamics is critical for advancing next-generation photovoltaics, optoelectronics, and light-harvesting technologies. Noble metal plasmonic nanoparticles play a pivotal role as nanoscale electromagnetic confinement structures, driving photon-induced chemical reactions. In this study, we explore the effects of [Ru(bpy) 3 ] 2+ functionalization and aggregation on citrate-capped gold nanoparticles (AuNPs) of 40 and 100 nm diameters, focusing on molecule-plasmon interactions and their influence on electronic and energy dissipation properties. X-ray absorption near-edge spectroscopy (XANES) revealed that [Ru(bpy) 3 ] 2+ functionalization induces controlled aggregation without altering the oxidation state of gold. A more pronounced white-line intensity is observed in 40 nm AuNPs, consistent with greater s–p–d hybridization and a higher density of surface states, likely influenced by both nanoparticle size and aggregation. Transient absorption (TA) spectroscopy highlights faster electron–phonon relaxation dynamics in aggregated 40 nm nanoparticles, which is attributed to increased electron delocalization and more efficient coupling to the phonon bath. In contrast, 100 nm nanoparticles exhibit minimal changes due to a lower degree of aggregation. Interestingly, we observe that enhanced electron–phonon coupling in aggregated nanoparticles coincides with a slowing of electron–electron scattering. These observations suggest a competitive interplay between the two relaxation pathways, where enhanced energy transfer to the lattice in aggregated systems can suppress electronic thermalization. In conclusion, these findings underscore the critical role of nanoparticle size, aggregation, and molecule–surface interactions in modulating plasmonic dynamics and excited-state lifetimes and further provide valuable insights into designing tailored plasmonic systems with transformative potential for sensing, catalysis, and energy conversion.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Near-field Fourier ptychography: super-resolution phase retrieval via speckle illumination

High spatial resolution is the goal of many imaging systems. While designing a high-resolution lens with diffraction-limited performance over a large field of view remains a difficult task, creating a complex speckle pattern with wavelength-limited spatial features is easily accomplished with a simple random diffuser. With this observation and the concept of near-field ptychography, we report a new imaging modality, termed near-field Fourier ptychography, which is to be used for high-resolution imaging challenges in both microscopic and macroscopic imaging settings. 'Near-field' refers to placing the object at a short defocus distance with a large Fresnel number. We predict a speckle pattern with fine spatial features on the object instead of directly resolving the spatial features via a high-resolution lens. We then translate the object (or speckle) to different positions and acquire the corresponding images by using a low-resolution lens. A ptychographic phase retrieval process is used to recover the complex object, the unknown speckle pattern, and the coherent transfer function at the same time. In a microscopic imaging setup, we use a 0.12 numerical aperture (NA) lens to achieve an NA of 0.85 in the reconstruction process. In a macroscale photographic imaging setup, we achieve similar to 7-fold resolution gain by using a photographic lens. The collection optics do not determine the final achievable resolution; rather, the speckle pattern's feature size does. This is similar to our recent demonstration in fluorescence imaging settings (Guo et al., Biomed. Opt. Express , 9(1), 2018). The reported imaging modality can be utilized in light, coherent X-ray, and transmission electron imaging systems to increase resolution and provide quantitative absorption and object phase contrast.

42 ENGINEERING↗
NASA NTRS1997

Demonstration of Oxygen and Carbon Monoxide Propellants for Mars Missions

Currently, proposed planetary exploration missions must be small, with low costs and a short development time. Relatively high-risk technologies are being accepted for such missions if they meet these guidelines. For a Mars sample-return mission, one of the higher risk technologies is the use of return propellants produced from indigenous materials such as the Martian atmosphere. This consists of 96 percent carbon dioxide, which can be processed into oxygen and carbon monoxide. This year, the NASA Lewis Research Center completed the experimental evaluation and subscale technology development of an oxygen/carbon monoxide propellant combination. Previous research included ignition characterization, combustion performance, and heat transfer characterization with gaseous propellants at room temperature. In this year s tests, we studied the ignition characteristics and combustion of oxygen and carbon monoxide at near liquid temperatures. The mixture ratio boundaries for oxygen and carbon monoxide were determined as a function of propellant temperature in a spark torch igniter. With both propellants at room temperature, the ignition range was between 0.50 and 1.44; and with both propellants chilled to near-liquid temperatures, it was between 2.4 and 3.1. Statistical analysis of the mean value of the ignition boundaries provided models that describe the combination of oxygen temperature, carbon monoxide temperature, and mixture ratio that resulted in ignition. This range is the larger boxed area shown in the figure. The smaller boxed area indicates the range at which there is a 90-percent confidence that ignition will occur. The relatively small range at only 90-percent confidence indicates that using the oxygen/carbon monoxide combination as its own ignition source may not be the best design for a remote engine operating on Mars. Tests also were performed in a simulated small rocket engine that used oxygen/hydrogen combustion gases as the ignition source for oxygen/carbon monoxide. In these experiments, the oxygen/carbon monoxide was successfully ignited in eight of eight tests at a mixture ratio of 0.52. In addition, the oxygen/carbon monoxide maintained steady combustion after the oxygen/hydrogen ignition source was removed, verifying that the oxygen/carbon monoxide rocket engine should continue to be included in mission plans as return propulsion from Mars.

Linne, Diane L.↗
DOE OSTI2020

Electron ionization via dark matter-electron scattering and the Migdal effect

There are currently several existing and proposed experiments designed to probe sub-GeV dark matter (DM) using electron ionization in various materials. The projected signal rates for these experiments assume that this ionization yield arises only from DM scattering directly off electron targets, ignoring secondary ionization contributions from DM scattering off nuclear targets. We investigate the validity of this assumption and show that if sub-GeV DM couples with comparable strength to both protons and electrons, as would be the case for a dark photon mediator, the ionization signal from atomic scattering via the Migdal effect scales with the atomic number Z and 3-momentum transfer q as Z 2 q 2 . The result is that the Migdal effect is always subdominant to electron scattering when the mediator is light, but that Migdal-induced ionization can dominate over electron scattering for heavy mediators and DM masses in the hundreds of MeV range. We put these two ionization processes on identical theoretical footing, address some theoretical uncertainties in the choice of atomic wave functions used to compute rates, and discuss the implications for DM scenarios where the Migdal process dominates, including for XENON10, XENON100, and the recent XENON1T results on light DM scattering.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Natural Horizontal Gene Transfer of Antimicrobial Resistance Genes in Campylobacter spp. From Turkeys and Swine

Antibiotic-resistant Campylobacter constitutes a serious threat to public health. The clonal expansion of resistant strains and/or the horizontal spread of resistance genes to other strains and species can hinder the clinical effectiveness of antibiotics to treat severe campylobacteriosis. Still, gaps exist in our understanding of the risks of acquisition and spread of antibiotic resistance in Campylobacter. While the in vitro transfer of antimicrobial resistance genes between Campylobacter species via natural transformation has been extensively demonstrated, experimental studies have favored the use of naked DNA to obtain transformants. In this study, we used experimental designs closer to real-world conditions to evaluate the possible transfer of antimicrobial resistance genes between Campylobacter strains of the same or different species (Campylobacter coli or Campylobacter jejuni) and originating from different animal hosts (swine or turkeys). This was evaluated in vitro through co-culture experiments and in vivo with dual-strain inoculation of turkeys, followed by whole genome sequencing of parental and newly emerged strains. In vitro, we observed four independent horizontal gene transfer events leading to the acquisition of resistance to beta-lactams (blaOXA), aminoglycosides [aph(2")-If and rpsL] and tetracycline [tet(O)]. Observed events involved the displacement of resistance-associated genes by a mutated version, or the acquisition of genomic islands harboring a resistance determinant by homologous recombination; we did not detect the transfer of resistance-carrying plasmids even though they were present in some strains. In vivo, we recovered a newly emerged strain with dual-resistance pattern and identified the replacement of an existing non-functional tet(O) by a functional tet(O) in the recipient strain. Whole genome comparisons allowed characterization of the events involved in the horizontal spread of resistance genes between Campylobacter following in vitro co-culture and in vivo dual inoculation. Our study also highlights the potential for antimicrobial resistance transfer across Campylobacter species originating from turkeys and swine, which may have implications for farms hosting both species in close proximity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Vibronic coupling in light-harvesting complex II revisited

A growing body of work has pointed to vibronic mixing as a crucial design principle for efficient energy and charge transfer in natural and artificial systems.= Notable among these studies was the recent observation of vibronically promoted ultrafast energy flow in the major antenna complex of green plants and algae light-harvesting complex II (LHCII)—the most abundant membrane protein on the Earth—via the emerging experimental technique two-dimensional electronic-vibrational (2DEV) spectroscopy. This spectroscopy, which correlates electronic and nuclear degrees-of-freedom, shows promise for providing mechanistic insight into vibronic coupling; however, explicit theoretical input is necessary to extract such a detail. In a separate paper, we have developed a heterodimer model that describes various forms of vibronic coupling—which were speculated to be present in LHCII—resulting from diagonal electron–phonon coupling giving Franck–Condon (FC) activity and the nuclear dependence of the electronic transition dipole moment giving Herzberg–Teller (HT) activity. Here, we draw connections between this theoretical work and recent experimental studies in order to demonstrate how HT activity is leveraged in the function of LHCII.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2012

NASA Advanced Explorations Systems: Concepts for Logistics to Living

The NASA Advanced Exploration Systems (AES) Logistics Reduction and Repurposing (LRR) project strives to enable a largely mission-independent cradle-to-grave-to-cradle approach to minimize logistics contributions to total mission architecture mass. The goals are to engineer logistics materials, common crew consumables, and container configurations to meet the following five basic goals: 1. Minimize intrinsic logistics mass and improve ground logistics flexibility. 2. Allow logistics components to be directly repurposed for on-orbit non-logistics functions (e.g., crew cabin outfitting) thereby indirectly reducing mass/volume. 3. Compact and process logistics that have not been directly repurposed to generate useful on-orbit components and/or compounds (e.g., radiation shielding, propellant, other usable chemical constituents). 4. Enable long-term stable storage and disposal of logistics end products that cannot be reused or repurposed (e.g., compaction for volume reduction, odor control, and maintenance of crew cabin hygienic conditions). 5. Allow vehicles in different mission phases to share logistics resources. This paper addresses the work being done to meet the second goal, the direct repurposing of logistics components to meet other on-orbit needs, through a strategy termed Logistics to Living (L2L). L2L has several areas but can be defined as repurposing or converting logistical items (bags, containers, foam, components, etc.) into useful crew items or life support augmentation on-orbit after they have provided their primary logistics function. The intent is that by repurposing items, dedicated crew items do not have to be launched and overall launch mass is decreased. For non-LEO missions, the vehicle interior volume will be relatively fixed so L2L will enable this volume to be used more effectively through reuse and rearrangement of logistical components. Past work in the area of L2L has already conceptually developed several potential technologies [Howe, Howard 2010]. Several of the L2L concepts that have shown the most potential in the past are based on NASA cargo transfer bags (CTBs) or their equivalents which are currently used to transfer cargo to and from the ISS. A high percentage of all logistics supplies are packaging mass and for a 6-month mission a crew of four might need over 100 CTBs. These CTBs are used for on-orbit transfer and storage but eventually becomes waste after use since down mass is very limited. The work being done in L2L also considering innovative interior habitat construction that integrate the CTBs into the walls of future habitats. The direct integration could provide multiple functions: launch packaging, stowage, radiation protection, water processing, life support augmentation, as well as structure. Reuse of these CTBs would reduce the amount of waste generated and also significantly reduce future up mass requirements for exploration missions. Also discussed here is the L2L water wall , an innovative reuse of an unfolded CTB as a passive water treatment system utilizing forward osmosis. The bags have been modified to have an inner membrane liner that allows them to purify wastewater. They may also provide a structural water-wall element that can be used to provide radiation protection and as a structural divider. Integration of the components into vehicle/habitat architecture and consideration of operations concepts and human factors will be discussed. In the future these bags could be designed to treat wastewater, concentrated brines, and solid wastes, and to dewater solid wastes and produce a bio-stabilized construction element. This paper will describe the follow-on work done in design, fabrication and demonstrations of various L2L concepts, including advanced CTBs for reuse/repurposing, internal outfitting studies and the CTB-based forward osmosis water wall.

Shull, Sarah A.↗
NASA NTRS2010

Analytic Modeling of Pressurization and Cryogenic Propellant

An analytic model for pressurization and cryogenic propellant conditions during all mission phases of any liquid rocket based vehicle has been developed and validated. The model assumes the propellant tanks to be divided into five nodes and also implements an empirical correlation for liquid stratification if desired. The five nodes include a tank wall node exposed to ullage gas, an ullage gas node, a saturated propellant vapor node at the liquid-vapor interface, a liquid node, and a tank wall node exposed to liquid. The conservation equations of mass and energy are then applied across all the node boundaries and, with the use of perfect gas assumptions, explicit solutions for ullage and liquid conditions are derived. All fluid properties are updated real time using NIST Refprop.1 Further, mass transfer at the liquid-vapor interface is included in the form of evaporation, bulk boiling of liquid propellant, and condensation given the appropriate conditions for each. Model validation has proven highly successful against previous analytic models and various Saturn era test data and reasonably successful against more recent LH2 tank self pressurization ground test data. Finally, this model has been applied to numerous design iterations for the Altair Lunar Lander, Ares V Core Stage, and Ares V Earth Departure Stage in order to characterize Helium and autogenous pressurant requirements, propellant lost to evaporation and thermodynamic venting to maintain propellant conditions, and non-uniform tank draining in configurations utilizing multiple LH2 or LO2 propellant tanks. In conclusion, this model provides an accurate and efficient means of analyzing multiple design configurations for any cryogenic propellant tank in launch, low-acceleration coast, or in-space maneuvering and supplies the user with pressurization requirements, unusable propellants from evaporation and liquid stratification, and general ullage gas, liquid, and tank wall conditions as functions of time.

Corpening, Jeremy H.↗
NASA NTRS2008

Discrete Element Modeling of Triboelectrically Charged Particles

Tribocharging of particles is common in many processes including fine powder handling and mixing, printer toner transport and dust extraction. In a lunar environment with its high vacuum and lack of water, electrostatic forces are an important factor to consider when designing and operating equipment. Dust mitigation and management is critical to safe and predictable performance of people and equipment. The extreme nature of lunar conditions makes it difficult and costly to carry out experiments on earth which are necessary to better understand how particles gather and transfer charge between each other and with equipment surfaces. DEM (Discrete Element Modeling) provides an excellent virtual laboratory for studying tribocharging of particles as well as for design of devices for dust mitigation and for other purposes related to handling and processing of lunar regolith. Theoretical and experimental work has been performed pursuant to incorporating screened Coulombic electrostatic forces into EDEM, a commercial DEM software package. The DEM software is used to model the trajectories of large numbers of particles for industrial particulate handling and processing applications and can be coupled with other solvers and numerical models to calculate particle interaction with surrounding media and force fields. While simple Coulombic force between two particles is well understood, its operation in an ensemble of particles is more complex. When the tribocharging of particles and surfaces due to frictional contact is also considered, it is necessary to consider longer range of interaction of particles in response to electrostatic charging. The standard DEM algorithm accounts for particle mechanical properties and inertia as a function of particle shape and mass. If fluid drag is neglected, then particle dynamics are governed by contact between particles, between particles and equipment surfaces and gravity forces. Consideration of particle charge and any tribocharging and electric field effects requires calculation of the forces due to these effects.

Hogue, Michael D.↗
NASA NTRS2012

Orion Script Generator

NASA Engineering's Orion Script Generator (OSG) is a program designed to run on Exploration Flight Test One Software. The script generator creates a SuperScript file that, when run, accepts the filename for a listing of Compact Unique Identifiers (CUIs). These CUIs will correspond to different variables on the Orion spacecraft, such as the temperature of a component X, the active or inactive status of another component Y, and so on. OSG will use a linked database to retrieve the value for each CUI, such as "100 05," "True," and so on. Finally, OSG writes SuperScript code to display each of these variables before outputting the ssi file that allows recipients to view a graphical representation of Orion Flight Test One's status through these variables. This project's main challenge was creating flexible software that accepts and transfers many types of data, from Boolean (true or false) values to "Unsigned Long Long'' values (any number from 0 to 18,446,744,073,709,551,615). We also needed to allow bit manipulation for each variable, requiring us to program functions that could convert any of the multiple types of data into binary code. Throughout the project, we explored different methods to optimize the speed of working with the CUI database and long binary numbers. For example, the program handled extended binary numbers much more efficiently when we stored them as collections of Boolean values (true or false representing 1 or 0) instead of as collections of character strings or numbers. We also strove to make OSG as user-friendly and accommodating of different needs as possible its default behavior is to display a current CUI's maximum value and minimum value with three to five intermediate values in between, all in descending order. Fortunately, users can also add other input on the same lines as each CUI name to request different high values, low values, display options (ascending, sine, and so on), and interval sizes for generating intermediate values. Developing input validation took up quite a bit of time, but OSG's flexibility in the end was worth it.

Dooling, Robert J.↗
NASA NTRS2013

Measurement of Electromagnetic Energy Flow Through a Sparse Particulate Medium: A Perspective

First-principle analysis of the functional design of a well-collimated radiometer (WCR) reveals that in general, this instrument does not record the instantaneous directional flow of electromagnetic energy. Only in special cases can a sequence of measurements with a WCR yield the magnitude and direction of the local time-averaged Poynting vector. Our analysis demonstrates that it is imperative to clearly formulate the physical nature of the actual measurement afforded by a directional radiometer rather than presume desirable measurement capabilities. Only then can the directional radiometer be considered a legitimate part of physically based remote sensing and radiation-budget applications. We also emphasize the need for a better understanding of the nature of measurements with panoramic radiometers.

directional radiometry↗
DOE OSTI2022

Computational synthesis of 2D materials: A high-throughput approach to materials design

2D materials find promising applications in next-generation devices, however, large-scale, low-defect, and reproducible synthesis of 2D materials remains a challenging task. Here, to assist in the selection of suitable substrates for the synthesis of as-yet hypothetical 2D materials, we have developed an open-source high-throughput workflow package, Hetero2d, that searches for low-lattice mismatched substrate surfaces for any 2D material and determines the stability of these 2D-substrate heterostructures using density functional theory (DFT) simulations. Hetero2d automates the generation of 2D-substrate heterostructures, the creation of DFT input files, the submission and monitoring of computational jobs on supercomputing facilities, and the storage of relevant parameters alongside the post-processed results in a MongoDB database. We demonstrate the capability of Hetero2d in identifying stable 2D-substrate heterostructures for four 2D materials, namely 2H-MoS 2 , 1T- and 2H-NbO 2 , and hexagonal-ZnTe, considering 50 cubic elemental substrates. We find Cu, Hf, Mn, Nd, Ni, Pd, Re, Rh, Sc, Ta, Ti, V, W, Y, and Zr substrates sufficiently stabilize the formation energies of these 2D materials, with binding energies in the range of ~0.1–0.6 eV/atom. Upon examining the z-separation, the charge transfer, and the electronic density of states at the 2D-substrate interface, we find a covalent type bonding at the interface which suggests that these substrates can be used as contact materials for the 2D materials. Hetero2d is available on GitHub as an open-source package under the GNU license.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Modulating Operational Conditions to Mitigate Deactivation in Formate Dehydrogenation on Pd Phases

In heterogeneous catalysis, poisoning by surface-bound intermediates poses a major barrier to sustained catalyst performance in (de)hydrogenation reactions. Formate/bicarbonate systems, as liquid organic hydrogen carriers (LOHCs), offer a CO 2 -integrated, low-temperature pathway for hydrogen storage and release, making them attractive for circular energy applications. However, their lower hydrogen density and susceptibility to catalyst deactivation limit their competitiveness compared to conventional LOHCs like methylcyclohexane. Here, this study investigates the mechanistic origins of formate (HCOO – ) dehydrogenation and associated deactivation on Pd interfaces. Using density functional theory (DFT) simulations, we show that under thermocatalytic conditions, strongly bound formate accumulates on the catalyst surface (Pd(111)), blocking active sites, raising activation barriers, and leading to progressive performance loss. Because formate adsorption involves charge transfer, we exploit its sensitivity to electronic structure by modulating the electrochemical potential of the catalyst. Our results reveal that hydrogen transfer from water and formate exhibits opposing potential dependencies, providing insights into the opposing driving forces behind both catalytic activity and poisoning. To further probe this phenomenon, we examine electrochemically induced phase transitions in Pd, focusing on PdO(100) and PdH(110), which are stable under oxidizing and reducing potentials, respectively, and demonstrate enhanced dehydrogenation activity between −0.4 and 0.2 V vs standard hydrogen electrode (SHE). Complementary thermal treatments help decouple kinetic and thermodynamic contributions to intermediate binding. These findings underscore the critical role of the catalyst phase and external stimuli in dictating poison-active site interactions and highlight phase engineering as a promising strategy to mitigate deactivation. This work offers mechanistic insights and design principles for developing more resilient and efficient catalysts for LOHC applications under realistic operating conditions.

Pd phase↗
NASA NTRS2011

CO2 Insulation for Thermal Control of the Mars Science Laboratory

The National Aeronautics and Space Administration (NASA) is sending a large (>850 kg) rover as part of the Mars Science Laboratory (MSL) mission to Mars in 2011. The rover's primary power source is a Multi-Mission Radioisotope Thermoelectric Generator (MMRTG) that generates roughly 2000 W of heat, which is converted to approximately 110 W of electrical power for use by the rover electronics, science instruments, and mechanism-actuators. The large rover size and extreme thermal environments (cold and hot) for which the rover is designed for led to a sophisticated thermal control system to keep it within allowable temperature limits. The pre-existing Martian atmosphere of low thermal conductivity CO2 gas (8 Torr) is used to thermally protect the rover and its components from the extremely cold Martian environment (temperatures as low as -130 deg C). Conventional vacuum based insulation like Multi Layer Insulation (MLI) is not effective in a gaseous atmosphere, so engineered gaps between the warm rover internal components and the cold rover external structure were employed to implement this thermal isolation. Large gaps would lead to more thermal isolation, but would also require more of the precious volume available within the rover. Therefore, a balance of the degree of thermal isolation achieved vs. the volume of rover utilized is required to reach an acceptable design. The temperature differences between the controlled components and the rover structure vary from location to location so each gap has to be evaluated on a case-by-case basis to arrive at an optimal thickness. For every configuration and temperature difference, there is a critical thickness below which the heat transfer mechanism is dominated by simple gaseous thermal conduction. For larger gaps, the mechanism is dominated by natural convection. In general, convection leads to a poorer level of thermal isolation as compared to conduction. All these considerations play important roles in the optimization process. A three-step process was utilized to design this insulation. The first step is to come up with a simple, textbook based, closed-form equation assessment of gap thickness vs. resultant thermal isolation achieved. The second step is a more sophisticated numerical assessment using Computational Fluid Dynamics (CFD) software to investigate the effect of complicated geometries and temperature contours along them to arrive at the effective thermal isolation in a CO2 atmosphere. The third step is to test samples of representative geometries in a CO2 filled chamber to measure the thermal isolation achieved. The results of these assessments along with the consistency checks across these methods leads to the formulation of design-guidelines for gap implementation within the rover geometry. Finally, based on the geometric and functional constraints within the real rover system, a detailed design that accommodates all these factors is arrived at. This paper will describe in detail this entire process, the results of these assessments and the final design that was implemented.

CO2↗
DOE OSTI2025

Isopotential Electron Titration of Ammonia Charge Transfer on Metal Catalysts

Electron transfer between adsorbates and surfaces determines the binding strength and reactivity of chemical moieties on materials designed for separations and catalysis. To quantify electron exchange, the extent of charge transfer resulting from ammonia adsorption on a Ru surface was measured by isopotential electron titration (IET) on a Ru catalytic condenser, where isopotential conditions were maintained between Ru and silicon separated by an insulating HfO 2 layer during gas phase ammonia adsorption. Charge transfer upon ammonia adsorption on a Ru catalytic condenser increased from 40 to 1200 nC/cm 2 at 75 and 225 °C, respectively. Charge transfer measurements provided a direct estimate of ammonia adsorption thermodynamics on Ru without knowing surface coverages a priori, revealing an adsorption enthalpy of −53 ± 10 kJ/mol and entropy of −61 ± 26 J/mol·K. Combining experimentally-measured charge transfer with kinetic Monte Carlo simulations informed adsorbate surface coverages determined that 0.058 electrons were transferred to the Ru surface for each molecular ammonia adsorption event (δ NH 3 = 0.058 ± 0.005 e – /NH 3 *), consistent with calculated Bader charges. The ability to measure the extent of charge transfer for adsorbed species provides a fundamental descriptor to understand existing and new chemically functional surfaces, providing a foundational method for the emerging field of thermochemical surface coulometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗