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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS2014

Measurement and Control of Oxygen Partial Pressure in an Electrostatic Levitator

Recently the NASA Marshall Space Flight Center electrostatic levitation (ESL) laboratory has been upgraded to include an oxygen control system. This system allows the oxygen partial pressure within the vacuum chamber to be measured and controlled, at elevated temperatures, theoretically in the range from 10(exp -36) to 10(exp 0) bar. The role of active surface agents in liquid metals is fairly well known; however, published surface tension data typically has large scatter, which has been hypothesized to be caused by the presence of oxygen. The surface tension of metals is affected by even a small amount of adsorption of oxygen. It has even been shown that oxygen partial pressures may need to be as low as 10(exp -24) bar to avoid oxidation. While electrostatic levitation is done under high vacuum, oxide films or dissolved oxygen may have significant effects on materials properties, such as surface tension and viscosity. Therefore, the ability to measure and control the oxygen partial pressure within the chamber is highly desirable. The oxygen control system installed at MSFC contains a potentiometric sensor, which measures the oxygen partial pressure, and an oxygen ion pump. In the pump, a pulse-width modulated electric current is applied to yttrium-stabilized zirconia, resulting in oxygen transfer into or out of the system. Also part of the system is a control unit, which consists of temperature controllers for the sensor and pump, PID-based current loop for the ion pump, and a control algorithm. This system can be used to study the effects of oxygen on the thermophysical properties of metals, ceramics, glasses, and alloys. It can also be used to provide more accurate measurements by processing the samples at very low oxygen partial pressures. The oxygen control system will be explained in more detail and an overview of its use and limitations in an electrostatic levitator will be described. Some preliminary measurements have been made, and the results to date will be provided.

SanSoucie, Michael P.↗
NASA NTRS2015

Electrostatic Model Applied to ISS Charged Water Droplet Experiment

The electrostatic force can be used to create novel relative motion between charged bodies if it can be isolated from the stronger gravitational and dissipative forces. Recently, Coulomb orbital motion was demonstrated on the International Space Station by releasing charged water droplets in the vicinity of a charged knitting needle. In this investigation, the Multi-Sphere Method, an electrostatic model developed to study active spacecraft position control by Coulomb charging, is used to simulate the complex orbital motion of the droplets. When atmospheric drag is introduced, the simulated motion closely mimics that seen in the video footage of the experiment. The electrostatic force's inverse dependency on separation distance near the center of the needle lends itself to analytic predictions of the radial motion.

Stevenson, Daan↗
NASA NTRS2015

Flexible Electrostatic Technology for Capture and Handling Project

To NASA unfunded & planned missions: This new capability to sense proximity, flexibly align to, and attractively grip and capture practically any object in space without any pre-designed physical features or added sensors or actuators will enable or enhance many of MSFC's strategic emphasis areas in space transportation, and space systems such as: 1. A Flexible Electrostatic gripper can enable the capture, gripping and releasing of an extraterrestrial sample of different minerals or a sample canister (metallic or composite) without requiring a handle or grapple fixture.(B) 2. Flexible self-aligning in-space capture/soft docking or berthing of ISS resupply vehicles, pressurized modules, or nodes for in-space assembly and shielding, radiator, and solar Array deployment for space habitats (C) 3. The flexible electrostatic gripper when combined with a simple steerable extendible boom can grip, position, and release objects of various shapes and materials with low mass and power without any prior handles or physical accommodations or surface contamination for ISS experiment experiments and in-situ repair.(F)(G) 4. The Dexterous Docking concept previously proposed to allow simple commercial resupply ships to station-keep and capture either ISS or an Exploration vehicle for supply or fluid transfer lacked a self-sensing, compliant, soft capture gripper like FETCH that could retract and attach to a CBM. (I) 5. To enable a soft capture and de-orbit of a piece of orbital debris will require self-aligning gripping and holding an object wherever possible (thermal coverings or shields of various materials, radiators, solar arrays, antenna dishes) with little or no residual power while adding either drag or active low level thrust.(K) 6. With the scalability of the FETCH technology, small satellites can be captured and handled or can incorporate FETCH gripper to dock to and handle other small vehicles and larger objects for de-orbiting or mitigating Orbital debris (L) 7. Many of previous MSFC and NASA proposals or concepts can now be realized or simplified by the development of the this initial and future FETCH grippers including commercial resupply, Exploration vehicle assembly, Satellite servicing, and orbital debris removal since a major part of these missions is to align to and capture some handle. Completed Project (2013 - 2014) Flexible Electrostatic Technology for Capture & Handling Project Center Innovation Fund: MSFC CIF Program | Space Technology Mission Directorate (STMD) For more information visit techport.nasa.gov Some NASA technology projects are smaller (for example SBIR/STTR, NIAC and Center Innovation Fund), and will have less content than other, larger projects. Newly created projects may not sensors or injection of permanent adhesives. With gripping forces estimated between 0.5 and 2.5 pounds per square inch or 70-300 lb./sq. ft. of surface contact, the FETCH can turn-on and turn-off rapidly and repeatedly to enable sample handling, soft docking, in-space assembly, and precision relocation for accurate anchor adhesion.

Keys, Andrew↗
NASA NTRS2015

Innovative Electrostatic Adhesion Technologies

Developing specialized Electro-Static grippers (commercially used in Semiconductor Manufacturing and in package handling) will allow gentle and secure Capture, Soft Docking, and Handling of a wide variety of materials and shapes (such as upper-stages, satellites, arrays, and possibly asteroids) without requiring physical features or cavities for a pincher or probe or using harpoons or nets. Combined with new rigid boom mechanisms or small agile chaser vehicles, flexible, high speed Electro-Static Grippers can enable compliant capture of spinning objects starting from a safe stand-off distance. Electroadhesion (EA) can enable lightweight, ultra-low-power, compliant attachment in space by using an electrostatic force to adhere similar and dissimilar surfaces. A typical EA enabled device is composed of compliant space-rated materials, such as copper-clad polyimide encapsulated by polymers. Attachment is induced by strong electrostatic forces between any substrate material, such as an exterior satellite panel and a compliant EA gripper pad surface. When alternate positive and negative charges are induced in adjacent planar electrodes in an EA surface, the electric fields set up opposite charges on the substrate and cause an electrostatic adhesion between the electrodes and the induced charges on the substrate. Since the electrodes and the polymer are compliant and can conform to uneven or rough surfaces, the electrodes can remain intimately close to the entire surface, enabling high clamping pressures. Clamping pressures of more than 3 N/cm2 in shear can be achieved on a variety of substrates with ultra-low holding power consumption (measured values are less than 20 microW/Newton weight held). A single EA surface geometry can be used to clamp both dielectric and conductive substrates, with slightly different physical mechanisms. Furthermore EA clamping requires no normal force be placed on the substrate, as conventional docking requires. Internally funded research and development has demonstrated that EA can function effectively in space, even in the presence of strong ultraviolet radiation, atomic oxygen, and free electrons. We created a test setup in an existing vacuum chamber to simulate low-Earth-orbit conditions. An EA mechanism was fabricated and installed in the chamber, instrumented, operated in a vacuum, and subjected to ultraviolet photons and free electrons generated by an in-chamber multipactor electron emitter. Extensions to EA that can add value include proximity and contact sensing and transverse motion or rotation, both of which could enhance docking or assembly applications. Possible next steps include development of targeted applications for ground investigation or on-orbit subsystem performance demonstrations using low cost access to space such as CubeSats.

Bryan, Tom↗
NASA NTRS2018

Electrical Characteristics of the Mars Electrostatic Precipitator

NASA's next generation Mars missions will include chemical processing plants to convert the Martian atmosphere into consumable products needed to support astronaut activities. The thin, mostly carbon dioxide atmosphere of Mars is estimated to have 5-10 particles/cu. cm which have a radius of 1.6-2.27 microns on average. These dust particles could potentially foul the chemical process or reduce the purity of the products. Electrostatic precipitation is one possible solution to remove dust particles from the ingested Mars atmosphere. The Electrostatics and Surface Physics Laboratory at NASA's Kennedy Space Center has developed an electrostatic precipitator testbed to understand the intricacies of corona discharges in dusty flows simulating Mars atmospheric conditions. Current-voltage trends have been established for a number of precipitator flow conditions. Corona onset voltage and streamer onset voltage trends versus pressure are also established.

Johansen, Michael R.↗
NASA NTRS2019

Numerical Model of the Mars Electrostatic Precipitator

NASA's future human exploration missions will require chemical processing plants to convert local resources into consumables to support astronaut activities. The thin and mostly carbon dioxide atmosphere of Mars is estimated to have 1 - 10 particles/cu.cm with diameters of 1 - 10 m and up to 1000 particles/cu.cm during storms. The dust in the Martian atmosphere can foul chemical reactors and pose a risk to life support systems. Electrostatic precipitation (ESP) removes dust particles from the Martian atmosphere. The Electrostatics and Surface Physics Laboratory at NASA's Kennedy Space Center has developed a COMSOL Multiphysics(Registered Trademark) model of an ESP for dust filtration on Mars. The fundamental principles of an ESP can be simulated by four physics modules: plasma, AC/DC electromagnetics, computational fluid dynamics (CFD), and particle tracing. In the ESP model presented here, the plasma module was solved to estimate particle charge. The AC/DC and CFD module were solved for the electrostatic force and fluid force. The particle-tracing module was solved for particle collection efficiency.

Wang, Jerry J.↗
NASA NTRS2019

Continuous Electrode Inertial Electrostatic Confinement Fusion

The NIAC Phase I project on Inertial Electrostatic Confinement was a continuation of early stage research that was funded by an NSTRF. The student on the project, Andrew Chap, was funded by the NSTRF from Fall 2013 through the Summer of 2017, and then was funded on the NIAC through the completion of his PhD. A significant amount of work targeting the plasma confinement physics was the focus of his NSTRF, and over the course of that effort he developed a number of analyses and computational tools that leveraged GPU parallelization. A detailed discussion of these models can be found in his dissertation, which has been included as Appendix D in this report. As a requirement for the NSTRF, Andrew's full dissertation was submitted at the end of the program.Having developed the computational tools, a substantial amount of simulation and analyses leveraging those tools were conducted during the Fall of 2017, under the auspices of the NIAC funded research. Much of this work targeted optimization of the confinement fields, investigating their structure and the possible advantages of having them be time-varying. The results of these simulations can also be found in Appendix D.One of the main results from this research is that the density of ions electrostatically confined within the system can indeed be increased by several orders of magnitude by optimizing the radial potential distribution, and by dynamically varying these fields to maintain compressed ion bunches. An electron population can also be confined within the core by a static radial cusped magnetic field,which helps to support a greater ion density within the core. The issue with the confinement mechanism is that as the ion densities are increased toward fusion-relevant levels, the electrostatic forces generated by the confined electron population become so great that the ions are no longer energetic enough to leave the device core. As their excursions into the outer channels are diminished, the mechanism that is used to maintain their non-thermal velocity distributions becomes ineffective, and eventually the ions become fully confined within the core, where they thermalize. A possible fix to the problem comes by discarding the active ion control (a main pillar of the concept)but retaining the structure of the permanent magnet confinement of the electron population. Such cusped field confinement has been the focus of other IEC approaches (e.g. Polywell), but the high transparency of the permanent magnet structure lends itself to better ion extraction and power conversion (a second pillar of the concept). The question then becomes whether any influence on the ion evolution within the core can be achieved to slow the thermalization of the ions. Such approaches have been studied in highly idealized analytic models, but face major criticisms within the literature. While this is a possible path forward, the uncertainty in the approach did not warrant committing NIAC Phase II resources to investigating the concept at this time.

Sedwick, Raymond↗
NASA NTRS2018

Electrostatic Discharges from Conductive Thermal Coatings

Selecting the correct thermal control coating for a spacecraft can be a significant challenge. From the start, the process includes balancing conflicting needs. Thermal control paints must have the ability to either absorb or emit heat as desired and this property cannot change beyond a set point over the life of the mission. When the mission involves operating in a heavy charging environment, the control coating must be static dissipative enough to bleed away absorbed energetic electrons to minimize induced electric fields and the risk of electrostatic discharges. Finding the right balance of thermal performance and electrical performance can be difficult for spacecraft designers. In an effort to aid in spacecraft design, a number of white and black thermal control coatings were tested at the Jet Propulsion Laboratory using a two-part test campaign. These tests involved an initial screening test to determine the bulk resistivity of the material using a traditional parallel plate test, but placed in a vacuum chamber immersed in a bath of liquid nitrogen to obtain data over a range of temperatures. The most promising materials were then exposed to a stream of energetic electrons and monitored for the production of electrostatic discharges. Results from these tests indicated that only a few of the common thermal control coatings have a resistivity below 109 ohm-cm as suggested in NASA-HDBK-4002A. Of those that meet this criterion, most will still produce electrostatic discharges when exposed to electrons with energies from 20keV to 60keV while held at cryogenic temperatures. Additional testing is required to characterize additional coatings to create a database that designers may use when selecting an appropriate coating for their application.

Chinn, James↗
NASA NTRS2021

Using Electrostatic Principles to Separate Out Nutrients from ECLSS Wastewater Brines

This project will study the use electrostatics to perform electrostatic separation and recovery of Environmental Control and Life Support Systems (ECLSS) waste brines. Currently we have no way to perform nutrient recovery on ECLSS waste brines. This process can give us a competing way to separate sodium from potassium to allow tandem production of acids, bases, and plant fertilizers to run upstream operations and hydroponic systems respectively (when combined with electrodialysis). If we can recover valuable chemicals from brine, then this will decrease resupply from earth, which will allow tremendous (multiple kilograms a day up-mass reduction) cost savings. In addition, using electrostatics for regolith enrichment allow much reduced mining costs for metal production on celestial bodies and allow a smaller mining footprint.

Michael D. Hogue↗
NASA NTRS2022

Investigating Particle-Particle Electrostatic Effects on Charged Lunar Dust Transport via Discrete Element Modeling

NASA surface exploration missions have always seen negative effects of dust including the Apollo missions. The astronaut-witnessed unusual behavior of the dust particles that surround the vehicle after engine cutoff has the potential to have more of an influence on surface systems dust loading than the high velocity lunar rocket plume ejecta in the landing process. The levitation and transport of the fine components of regolith on lunar surface has been linked to electrostatic effects and electric field, but so far there is no accurate model considering the inter-particle electrostatic interactions, especially when the particles are charged by rocket plume or other mechanical interactions due to exploration activities. This study is proposed to investigate the dynamics of charged lunar regolith with a discrete element method (DEM) approach focusing on the inter-particle interactions and contact charge transfer. The grain dynamics is coupled with mechanical and electrical particle interactions, and both short- and long-range interactions between spherical particles are incorporated. A tribo-charging model based on instantaneous collisions between particles is adopted and validated by comparing the simulation results to existing experimental data. Sensitivity analysis is conducted to quantify the effects of initial charge, tribo-charging, and E-field on transport of lunar dust based on JSC-1 simulants with a radius of 50 lm. DEM simulations are also conducted in a near realistic lunar environment with the estimations of initial conditions that shows the difference in position and velocity distributions between charged particles and uncharged particles. The results indicate that the charged dust particles have higher dispersion of position and velocity by several orders of magnitude due to electrostatic effects. This provides a potential explanation for the phenomena of the approximately 30 s dust lofting following Apollo Lunar Module landing.

Lunar dust↗
DOE OSTI2021

Surface Charge Distribution Mapping Using an Electrostatic Probe

Undesired accumulation of charge on dielectric materials causing electrostatic discharges can be an issue in pulsed power systems and electrical systems in general. As such, an understanding of surface charge distribution, charge accumulation, and decay is required. An in-house no-contact electrostatic probe designed with a 2 mm resolution was fabricated to measure and map surface charge distribution. Designed as a contactless instrument, the probe consisting of a metal rod and low leakage amplifier circuit probes the electric potential near the surface. A scan of the surface then provides the raw data, a potential distribution. The actual probe response - i.e., the surface charge to voltage transfer function, is accounted for in post-processing. This is accomplished via an Inverse Wien Filter - a technique often applied in image processing - to deconvolve the probe response from the measured data. A commercially available electrostatic probe, the Trek 341B meter with a 3455ET probe, capable of measuring +/- 20 kV was compared to the in- house probe that is designed to cover a wider range from +/- 35 kV. A resolution better than the simple probe resolution is achieved through the distribution’s scanning voltage method and deconvolution. Applying repeated scans, surface charge decay was tracked on various polymer materials to determine the material and environment dependence; materials included were PA6, PTFE, and others. As an example of material dependence, samples charged to 20 kV at 65% humidity experience full charge decay in approximately 45 seconds for PA5 (152 mm dia.), while it took about 100 times longer for PTFE (51 mm dia.) to observe the same decay/redistribution of charge.

36 MATERIALS SCIENCE↗
DOE OSTI2023

GUI Control System for the Mu2e Electrostatic Septum High Voltage at Fermilab

The Mu2e Experiment has stringent beam structure requirements; namely, its proton bunches with a time structure of 1.7 $\mu$s in the Fermilab Delivery Ring. This beam structure will be delivered using the Fermilab 8-GeV Booster, the 8-GeV Recycler Ring, and the Delivery Ring. The 1.7-$\mu$s period of the Delivery Ring will generate the required beam structure by means of a third order resonant extraction system operating on a single circulating bunch. The electrostatic septum (ESS) for this system is particularly challenging, requiring mechanical precision in a ultra high vacuum of 1 x 10$^-8$ Torr to generate 100 kV across 15 mm. This paper describes a graphical user interface that has been developed to automate the conditioning and commissioning process for the electrostatic septa. It is based on an interface to the Fermilab ACNET system using the ACSys Python Data Pool Manager (DPM) Client produced and maintained by Fermilab Accelerator Controls. Network interfacing between data pool managers made by the application and ACNET devices introduce an inherent (approximately 1 s) latency in throughput of the readouts. This delay is utilized to process and graph incoming data events of devices crucial to conditioning of a electrostatic septum (ESS). 'Ramping' and 'Monitoring' modes adjust settings of the power supply based on internal logic to efficaciously increase and maintain the high voltage (HV) in the ESS, easing the voltage setting on incidence of sparking or other possibly damaging events. A timestamped log file is produced as the application runs.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Thermodynamic Model and Initial Experimental Investigation of Air Dehumidification through Electrically Charged Vapor Capturing Electrostatic Droplets

The removal of water vapor from the air to reduce relative humidity is a well known indoor environmental comfort requirement. Common dehumidification approaches require a substantial amount of energy and usually involve the cooling of atmospheric humid air below its dew point or the use of absorbent/adsorbent materials to extract water vapor out of the air. More recently, researchers investigated the effect of electrostatic forces for enhancing water vapor condensation with the goal to reduce the energy consumption associated with dehumidification. However, the studies are limited, and there is a lack of correlations that can predict the dehumidification rate. In this thesis, a broad theoretical investigation to study the electrostatically enhanced condensation processes was carried out. These processes consist of the use of highly charged particles, preferably highly charged water droplets to attract polar water vapor molecules to their surfaces and promote condensation, a phenomenon known as dielectrophoresis. The electrical charge promotes the reduction of the vapor pressure on the droplets' surface with respect to the saturated pressure predicted by the Kelvin equation on curved surfaces and, consequently, the equilibrium between evaporation and condensation is shifted towards condensation. This investigation resulted in the development of a thermodynamics model, which was able to predict an effective size range of the charged droplets for optimal dehumidification, under ideal conditions. The range resulted in about 2 to 4 m in diameter, while the electrical charge was kept to the maximum limit predicted by the Rayleigh model. A sensitivity analysis on the variation of the size and the charge of the charged droplets was also performed. In terms of dehumidification rates, when six electrospray heads, i.e. the maximum number of heads tested in the experimental campaign, were considered, the model predicted very limited rates, way lower than the target of this research, i.e. a dehumidification rate in terms of relative humidity of 5 % with an air flow rate of 5 cfm. While ways to increase this rate existed, their implementation proved difficult for this initial investigation. According to the requirements predicted by the model, the use of electrosprays appeared the most suitable solution for the production of small but highly charged droplets. The electrospray features and operational modes were studied in detail and an electrospray assembly was designed to be tested in this initial experimental investigation. For this initial investigation, an experimental system was designed and built to validate the thermodynamics model and with the goal to achieve a dehumidification rate of 5 % in terms of relative humidity with an air flow rate of 5 cfm. The experimental system consisted of a wind tunnel test apparatus, dew point sensors, thermocouples for temperature measurements, pressure sensors and other devices. The experimental system was equipped with a computerized data acquisition and storage system. The system was suitable to evaluate the air water content differential before and after the test section where the electrospray heads were installed. The air water content differential was evaluated in terms of the ∆ω/ω_1 ratio, to eliminate the dependence on the dry bulb temperature along the test apparatus. This work presented initial experimental data for electrostatically enhanced dehumidification processes. Working parameters, such as air and water flow rates, high voltage potentials and polarity, deionized water types with different electrical conductivity, were varied to find the best combination for an improved dehumidification. With the set up used and the conditions considered, it was never possible to achieve a 5 % dehumidification rate with 5 cfm. In general, the dehumidification rate was always limited and lower than 1 % for all the air flow rates considered and mainly within the uncertainty of the dew point sensors. These results confirmed the already limited predictions of the thermodynamics model, for ideal conditions and the interesting and promising results obtained in some experimental investigations available in the open literature were not achievable in this thesis. The more probable reasons were the higher air flow rates considered and the complete absence of the use of cooling power, which was mainly implemented to facilitate the vapor condensation.

Morcelli, Stefano↗
DOE OSTI2023

Saddle-Shaped Third Component with Out-of-Plane Electrostatic Dipole for Realizing High-Performance Photovoltaic Donor Terpolymers

Terpolymer fabrication is an effective methodology for molecular engineering and generating high-performance organic photovoltaic materials to construct highly efficient polymer solar cells. Modification of the polymer PM6 by incorporating a third component resulting in the formation of a ternary copolymer is reported to outperform PM6 in achieving enhanced device performances. However, one of the major challenges in constructing high-performance terpolymers is to counter the molecular disorder caused by the backbone entropy induced by the third moiety. Here, in this work, double B←N bridged bipyridine (BNBP) is used as the third component, which possesses a strong out-of-plane electrostatic dipole owing to the saddle-shaped B←N fused ring structure. The out-of-plane dipole moment introduced in the modified PM6 terpolymer can be used as a means for tuning and optimizing the nanostructures of the blended films. The prepared PM6-BNBP-4 blend polymer with 4% of the benzodithiophene dione monomers replaced by BNBP results in excellent power conversion efficiency of 19.13%. This work demonstrates that the out-of-plane electrostatic dipole moment in saddle-shaped molecules is valuable for achieving high-performance organic photovoltaic donor materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electrostatic powder spreading for metal powder bed fusion applications

Typical powder bed fusion processes spread each layer of powder by pushing it across the build area with a spreader bar or roller. While simple, these methods require good flowing powder and do not have the ability to place more than one powder type per layer. This naturally limits the ability to incorporate more than one material onto each powder layer in powder bed additive manufacturing processes. Here we demonstrate electrostatic powder spreading, a method to deposit a powder layer without mechanical contact with the previous layers. Electrostatic powder spreading (ESPS) uses an electric field formed between a powder container and a counter electrode to move powder particles from the container to the powder bed. We show that the rate at which powder is deposited can be controlled by adjusting the strength of the electric field. Correspondingly, the deposited layer thickness is controlled by the strength of the electric field and the recoating speed. To demonstrate the feasibility of ESPS for laser powder bed fusion powder spreading, nearly fully dense (> 99.8%) coupons were built in a commercial L-PBF machine using the ESPS setup. Finally, we achieve 2D patterning of a single layer by using an array of electrodes and switching the applied electric field on and off. ESPS represents a method to produce an arbitrary patterned multi-material powder bed without complicated powder removal steps and easy implementation into existing L-PBF machines. Furthermore, ESPS presents an opportunity to build parts with 3D gradients in material properties.

36 MATERIALS SCIENCE↗
DOE OSTI2026

The Interplay of Pauli Repulsion, Electrostatics, and Field Inhomogeneity for Blueshifting and Redshifting Vibrational Probe Molecules

Many molecules' vibrational frequencies are sensitive to intermolecular electric fields, enabling them to probe the field in complex molecular environments. However, it is often unclear whether the probe is responding to the local electric field or other types of intermolecular interactions, inhibiting interpretation of the frequency and effectiveness as probes. This is especially true for molecules whose vibrational frequencies blueshift instead of the more typical redshift in hydrogen bonding configurations. In this work, we computationally investigate the causes of redshifting versus blueshifting over a range of vibrational reporters. First, we apply adiabatic energy decomposition analysis to a paradigmatic set of probes, finding that redshifting only occurs when electrostatic interactions are strong enough to overcome the dominant and large blueshifting contribution of Pauli repulsion. Furthermore, we demonstrate that field inhomogeneity can further shift the frequency of many probes substantially to either reinforce or counteract the shift expected from a homogeneous field. We find that redshifting is reinforced by electric field inhomogeneity, otherwise field inhomogeneity further weakens the electrostatic contribution relative to Pauli repulsion, leading to blueshifting. Further calculations indicate that the probe's response to field inhomogeneity can be understood by considering the mass of the atoms involved in the stretching mode and sign of the electric field. In explaining the interplay of different intermolecular interactions and field inhomogeneity for many probes, our results should enable the use and interpretation of spectroscopic probes and their connection to electric fields in more complex systems.

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

Revealing Local and Directional Aspects of Catalytic Active Sites by the Nuclear and Surface Electrostatic Potential

This work examines the prospects of using the electrostatic potential, V(r), as a descriptor in heterogeneous catalysis. In particular, the subatomic spatial resolution of the property allows for analysis of both directionality and confinement effects in surface adsorption. This feature of V(r) is used to identify adsorption sites, orientations, and energetics for metal surfaces, particles, and nanoclusters upon interactions with catalytically relevant intermediates. The use of V(r) in assessing the 3D nature of catalytic sites in low-temperature and electrocatalysis is highlighted, and future directions in catalysis design are discussed. Ultimately, we provide a critical analysis of the use of V(r) in the predictions of local adsorption susceptibilities, and we address its limitations. The link between V(r) and other established descriptors in catalysis are motivated via physical relations and theoretical derivations; close ties are established between V(r) and the d-band center (ε d ), as well as the surface site stability (BE M ). In conclusion, by comparing the performance of V(r) evaluated on isodensity contours, i.e., the surface electrostatic potential, to that of V(r) evaluated at the nucleus of an atom, we investigate the application space for a directional and an atom-localized version of the V(r) descriptor for catalyst design.

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

Direct Imaging of Asymmetric Interfaces and Electrostatic Potentials inside a Hafnia–Zirconia Ferroelectric Nanocapacitor

In hafnia-based thin-film ferroelectric devices, chemical phenomena during growth and processing, such as oxygen vacancy formation and interfacial reactions, appear to strongly affect device performance. However, the correlation between the structure, chemistry, and electrical potentials at the nanoscale in these devices is not fully known, making it difficult to understand their influence on device properties. Here, we directly image the composition and electrostatic potential with nanometer resolution in the cross section of a nanocrystalline W/Hf 0.5 Zr 0.5 O 2−δ (HZO)/W ferroelectric capacitor using multimodal electron microscopy. This reveals a 1.4 nm wide tungsten suboxide interfacial layer formed at the bottom interface during fabrication, which introduces a potential dip and leads to asymmetric switching fields. Additionally, we compare the measured potentials to DFT calculations and find it is nearly 3 V lower than expected in the HZO, which appears to be caused by oxygen vacancies and a resulting negative built-in potential. In conclusion, these chemical and electrostatic details are important to characterize and tune to achieve high-performance ferroelectric devices.

Defects in solids↗