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DOE OSTI2020

First-Principles Approach for Assessing Cold Electron Injection Efficiency of Dye-Sensitized Solar Cell: Elucidation of Mechanism of Charge Injection and Recombination

The adequacy of the inclusion of spacer units in the metal-free D-π–A organic dyes pertaining to the augmentation of dye-sensitized solar cell (DSSC) efficiency has been examined through the excited-state simulations of the charge injection and recombination processes at the dye–semiconductor interface. Within the framework of the time-dependent density functional theory, the proposed computational studies focus on the precise evaluation of pivotal factors controlling the rates of photoinduced charge-transfer and energy-transfer processes, including electronic coupling, reorganization energy, and threshold energy barrier in the semiclassical Marcus formalism. The estimation of the fluorescent state appears to be the crucial step while explaining the ultrafast electron injection process and the charge recombination at the Marcus inverted region, as revealed by the obtained results. The retardation of charge recombination is facilitated by the insertion of a thiophene moiety between the π-bridge and the acceptor units. The estimated cold electron injection efficiencies deploying the Onsager–Braun theory, that rely on the computations of cold electron injection lifetime and cold electron lifetime, show a linear correlation with the experimental photovoltaic parameters of the DSSC comprising short-circuit current density, open-circuit voltage, and power conversion efficiency. The outcomes of the present investigation establish a basis for unraveling the mechanism of intricate dynamical processes upon photoexcitation of the sensitizers, as well as devising plausible routes for functional DSSC materials.

14 SOLAR ENERGY↗

DOE OSTI2026

Urea-to-Ammonia Conversion at Proteus mirabilis Modified Pt–Ni/BDD Electrodes

Efficient wastewater recycling technologies are essential for long-duration space missions and sustainable water management on Earth. Here, a bioelectrochemical system integrating Proteus mirabilis with a platinum–nickel-modified boron-doped diamond electrode (Pt–Ni/BDDE) for urea-to-ammonia conversion in synthetic urine is presented. Immobilized P. mirabilis catalyzes enzymatic ureolysis, converting urea into ammonia, which is subsequently oxidized electrochemically, and no direct electrochemical urea oxidation is observed. Cyclic voltammetry (CV) of P. mirabilis on Pt–Ni/BDDE in 0.1 M urea and synthetic urine revealed a broad anodic oxidation peak at approximately 0.55–0.75 V vs Ag/AgCl (sat. KCl), corresponding to ammonia oxidation. Control experiments using bare BDDE and Pt–Ni/BDDE in synthetic urine showed no oxidation peak, establishing that the bioelectrocatalytic response originates exclusively from the bioelectrode interface. Chronoamperometry studies revealed that immobilization potential and time critically influenced bacterial adhesion and electrochemical response, with optimal conditions yielding a maximum current density of 0.0055 mA·cm –2 . These quantitative results establish that microbial ureolysis can be efficiently coupled with advanced electrode materials for urea-to-ammonia conversion, offering a promising self-sustaining strategy for urine processing and water recovery in closed-loop life support systems.

Ammonia↗

DOE OSTI2022

Thickness and temperature dependence of the atomic-scale structure of SrRuO 3 thin films

The temperature-dependent layer-resolved structure of 3 to 44 unit cell thick SrRuO 3 (SRO) films grown on Nb-doped SrTiO 3 substrates is investigated using a combination of high-resolution synchrotron x-ray diffraction and high-resolution electron microscopy to understand the role that structural distortions play in suppressing ferromagnetism in ultra-thin SRO films. The oxygen octahedral tilts and rotations and Sr displacements characteristic of the bulk orthorhombic phase are found to be strongly dependent on temperature, the film thickness, and the distance away from the film–substrate interface. For thicknesses, t, above the critical thickness for ferromagnetism (t > 3 uc), the orthorhombic distortions decrease with increasing temperature above T C . Below T C , the structure of the films remains constant due to the magneto-structural coupling observed in bulk SRO. The orthorhombic distortions are found to be suppressed in the 2–3 interfacial layers due to structural coupling with the SrTiO 3 substrate and correlate with the critical thickness for ferromagnetism in uncapped SRO films.

36 MATERIALS SCIENCE↗

DOE OSTI2024

TChem-atm v1.0

SAND2024-11300O TChem-atm is a software library that was developed to solve complex kinetic models for atmospheric chemistry applications. TChem-atm interface employs a hierarchical parallelism design to exploit the massive parallelism available from modern computing platforms. It also supports gas atmospheric chemistry applications, e.g., the energy exascale earth system model. TChem can be used as a box model or coupled with a climate model to compute the time evolution of gas tracer species. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Safta, Cosmin↗

NASA NTRS1983

State vector formulation of substructure coupling for damped systems

A generalized substructure coupling procedure in state vector form is derived for a complex system with general viscous damping. This first-order differential equation formulation is used in order to permit complex substructure modes to be employed easily. The free-interface normal (complex) modes and rigid-body modes of the substructure are defined. Complex residual attachment modes which result from static approximation of neglected higher modes are derived. The motion of each substructure is represented by a selected set of component modes. Equations of interface compatibility are employed to obtain an independent set of system equations of motion. A new method which employs incomplete complex normal modes in conjunction with the complex residual attachment modes to account for the contribution of neglected higher order modes is derived. Examples are employed to indicate how a damped structure may be analyzed by including the effect of residual attachment modes. Numerical results indicate that the new component mode synthesis method provides sytem equations of motion with reduced number of degrees of feedom leading to more accurate approximations to the system frequencies and damping factors than are obtained by pure mode truncation.

Chung, Y.-T.↗

NASA NTRS1990

Coupled effects of conduction in the crystal and thermo-solutal convection in a rectangular inclined enclosure

To date modeling of crystal growth of optoelectronic materials using Physical Vapor Transport has been limited to the study of the fluid phase. To achieve it, the equations of coupled heat, mass and momentum transfer in the gas have to be solved. The first objective of this study is to examine the effect of heat conduction in the crystal on the fluid flow in the neighborhood of the interface. Heat transfer boundary conditions on both interfaces were modified to take into account the additional heat flux between gas and solid. It is proved that heat conduction does not affect the fluid flow. In the presence of gravity, density gradients in the fluid phase generate convection responsible for the problem of a nonplanar growth of the interface. The second objective is to study systematically under one-g the different possible flows in order to solve this problem. Depending on the parameters, a diffusive mode and three convective modes (thermal, solutal and thermo-solutal) are observed. The competition between thermal and solutal convections leads to a mathematical condition which can be used to achieve a planar growth. It is proven that, under the physical conditions chosen, this mathematical condition cannot be thermodynamically satisfied.

Mennetrier, Christophe↗

NASA NTRS1995

Observations in the vicinity of substorm onset: Implications for the substrom process

Multi-instrument data sets from the ground and satellites at both low and high altitude have provided new results concerning substorm onset and its source region in the magnetosphere. Twenty-six out of 37 substorm onset events showed evidence of azimuthally spaced auroral forms (AAFs) prior to the explosive poleward motion associated with optical substorm onset. AAFs can span 8 hours of local time prior to onset and generally propagate eastward in the morning sector. Onset itself is, however, more localized spanning only about 1 hour local time. AAF onset occur during time periods when the solar wind pressure is relatively high. AAFs brighten in conjunction with substorm onset leading to the conclusion that they are a growth phase activity casually related to substorm onset. Precursor activity associated with these AAFs is also seen near geosynchronous orbit altitude and examples show the relationship between the various instrumental definitions of substorm onset. The implied mode number (30 to 135) derived from this work is inconsistent with cavity mode resonances but is consistent with a modified flute/ballooning instability which requires azimuthal pressure gradients. The extended source region and the distance to the open-closed field line region constrain reconnection theory and local mechanisms for substorm onset. It is demonstrated that multiple onset substorms can exist for which localized dipolarizations and the Pi 2 occur simultaneously with tail stretching existing elsewhere. These pseudobreakups can be initiated by auroral streamers which originate at the most poleward set of arc systems and drift to the more equatorward main UV oval. Observations are presented of these AAFs in conjunction with low- and high-altitutde particle and magnetic field data. These place the activations at the interface between dipolar and taillike field lines probably near the peak in the cross-tail current. These onsets are put in the context of a new scenario for substorm morphology which employs individual modules which operate independently or couple together. This allows particular substorm events to be more accurately described and investigated.

Elphinstone, R. D.↗

NASA NTRS2004

Activity-Centric Approach to Distributed Programming

The first phase of an effort to develop a NASA version of the Cybele software system has been completed. To give meaning to even a highly abbreviated summary of the modifications to be embodied in the NASA version, it is necessary to present the following background information on Cybele: Cybele is a proprietary software infrastructure for use by programmers in developing agent-based application programs [complex application programs that contain autonomous, interacting components (agents)]. Cybele provides support for event handling from multiple sources, multithreading, concurrency control, migration, and load balancing. A Cybele agent follows a programming paradigm, called activity-centric programming, that enables an abstraction over system-level thread mechanisms. Activity centric programming relieves application programmers of the complex tasks of thread management, concurrency control, and event management. In order to provide such functionality, activity-centric programming demands support of other layers of software. This concludes the background information. In the first phase of the present development, a new architecture for Cybele was defined. In this architecture, Cybele follows a modular service-based approach to coupling of the programming and service layers of software architecture. In a service-based approach, the functionalities supported by activity-centric programming are apportioned, according to their characteristics, among several groups called services. A well-defined interface among all such services serves as a path that facilitates the maintenance and enhancement of such services without adverse effect on the whole software framework. The activity-centric application-program interface (API) is part of a kernel. The kernel API calls the services by use of their published interface. This approach makes it possible for any application code written exclusively under the API to be portable for any configuration of Cybele.

Levy, Renato↗

NASA NTRS2011

Role of the Controller in an Integrated Pilot-Controller Study for Parallel Approaches

Closely spaced parallel runway operations have been found to increase capacity within the National Airspace System but poor visibility conditions reduce the use of these operations [1]. Previous research examined the concepts and procedures related to parallel runways [2][4][5]. However, there has been no investigation of the procedures associated with the strategic and tactical pairing of aircraft for these operations. This study developed and examined the pilot s and controller s procedures and information requirements for creating aircraft pairs for closely spaced parallel runway operations. The goal was to achieve aircraft pairing with a temporal separation of 15s (+/- 10s error) at a coupling point that was 12 nmi from the runway threshold. In this paper, the role of the controller, as examined in an integrated study of controllers and pilots, is presented. The controllers utilized a pairing scheduler and new pairing interfaces to help create and maintain aircraft pairs, in a high-fidelity, human-in-the loop simulation experiment. Results show that the controllers worked as a team to achieve pairing between aircraft and the level of inter-controller coordination increased when the aircraft in the pair belonged to different sectors. Controller feedback did not reveal over reliance on the automation nor complacency with the pairing automation or pairing procedures.

Verma, Savvy↗

NASA NTRSDate not supplied

On the Implementation and Further Validation of a Time Domain Boundary Element Method Broadband Impedance Boundary Condition

A time domain boundary integral equation with Burton-Miller reformulation is presented for acoustic scattering by surfaces with liners in a uniform mean flow. The Ingard-Myers impedance boundary condition is implemented using a broadband multipole impedance model and converted into time domain differential equations to augment the boundary integral equation. The coupled integral-differential equations are solved numerically by a March-On-in-Time (MOT) scheme. While the Ingard-Myers condition is known to support Kelvin-Helmholtz instability due to its use of a vortex sheet interface between the flow and the liner surface, it is found that by neglecting a second derivative term in the current time domain impedance boundary condition formulation, the instability an be effectively suppressed in computation. The proposed formulation and implementation are validated using a NASA Langley Research Center Grazing Flow Impedance Tube (GFIT) experimental dataset with satisfactory results. Moreover, a minimization procedure for finding the poles and coefficients of the broadband multiple impedance model is formulated in this paper by which, unlike the commonly used vector-fitting method, passivity of the model is ensured. Numerical tests show the proposed minimization approach is effective for modeling liners that are commonly used in aeroacoustic applications.

Time Domain Impedance Boundary Condition↗

NASA NTRS1999

Experimental Studies of the Interaction Between a Parallel Shear Flow and a Directionally-Solidifying Front

It has long been recognized that flow in the melt can have a profound influence on the dynamics of a solidifying interface and hence the quality of the solid material. In particular, flow affects the heat and mass transfer, and causes spatial and temporal variations in the flow and melt composition. This results in a crystal with nonuniform physical properties. Flow can be generated by buoyancy, expansion or contraction upon phase change, and thermo-soluto capillary effects. In general, these flows can not be avoided and can have an adverse effect on the stability of the crystal structures. This motivates crystal growth experiments in a microgravity environment, where buoyancy-driven convection is significantly suppressed. However, transient accelerations (g-jitter) caused by the acceleration of the spacecraft can affect the melt, while convection generated from the effects other than buoyancy remain important. Rather than bemoan the presence of convection as a source of interfacial instability, Hurle in the 1960s suggested that flow in the melt, either forced or natural convection, might be used to stabilize the interface. Delves considered the imposition of both a parabolic velocity profile and a Blasius boundary layer flow over the interface. He concluded that fast stirring could stabilize the interface to perturbations whose wave vector is in the direction of the fluid velocity. Forth and Wheeler considered the effect of the asymptotic suction boundary layer profile. They showed that the effect of the shear flow was to generate travelling waves parallel to the flow with a speed proportional to the Reynolds number. There have been few quantitative, experimental works reporting on the coupling effect of fluid flow and morphological instabilities. Huang studied plane Couette flow over cells and dendrites. It was found that this flow could greatly enhance the planar stability and even induce the cell-planar transition. A rotating impeller was buried inside the sample cell, driven by an outside rotating magnet, in order to generate the flow. However, it appears that this was not a well-controlled flow and may also have been unsteady. In the present experimental study, we want to study how a forced parallel shear flow in a Hele-Shaw cell interacts with the directionally solidifying crystal interface. The comparison of experimental data show that the parallel shear flow in a Hele-Shaw cell has a strong stabilizing effect on the planar interface by damping the existing initial perturbations. The flow also shows a stabilizing effect on the cellular interface by slightly reducing the exponential growth rate of cells. The left-right symmetry of cells is broken by the flow with cells tilting toward the incoming flow direction. The tilting angle increases with the velocity ratio. The experimental results are explained through the parallel flow effect on lateral solute transport. The phenomenon of cells tilting against the flow is consistent with the numerical result of Dantzig and Chao.

Zhang, Meng↗

DOE OSTI2026

Rational Design of Weakly‐Solvating Molecules for Salt‐In‐Pre‐Ionic‐Liquid Electrolytes for Li Metal Batteries

Lithium metal batteries (LMBs) promise step‐changes in energy densities but suffer from poor cycle life due to unstable electrolyte‐lithium interfaces. Conventional carbonate electrolytes exhibit excessive lithium‐ion solvation and low oxidative stability, leading to rapid capacity loss. Herein, we report a rationally designed weakly‐solvating cyclic sulfonamide, 1‐trifluoromethanesulfonyl)amide pyrrolidine (TFMSPyr), which integrates an electron‐withdrawing trifluoromethanesulfonyl functional group at pyrrolidinic‐N. TFMSPyr acts as a pre‐ionic‐liquid solvent that forms intrinsically localized, anion‐dominated solvation, coupling molecular architecture, solvation topology, and transport dynamics. As a result, LiFSI based salt‐in‐pre‐ionic‐liquid (SIPIL) electrolytes exhibit high lithium‐ion transference number, oxidative stability > 5 V versus Li/Li + and anion‐derived solid electrolyte interphases (SEI). Li||Cu cells with SIPIL deliver a first cycle Coulombic efficiency (CE) of ≈ 99% with average CE of 99.2% for 100 cycles, and lithium half‐cells with lithium iron phosphate (LFP) cathode exhibit 82% capacity retention after 400 cycles with CE of 99.98%. In anode‐free full cells, 95% of initial capacity is retained after 63 cycles with an average CE of 99.5%. These results demonstrate that molecular engineering of solvents offers a powerful pathway to stabilize lithium metal interfaces and enable practical Anodeless LMBs.

25 ENERGY STORAGE↗

NASA NTRS2011

High-Speed Isolation Board for Flight Hardware Testing

There is a need to provide a portable and cost-effective galvanic isolation between ground support equipment and flight hardware such that any unforeseen voltage differential between ground and power supplies is eliminated. An interface board was designed for use between the ground support equipment and the flight hardware that electrically isolates all input and output signals and faithfully reproduces them on each side of the interface. It utilizes highly integrated multi-channel isolating devices to minimize size and reduce assembly time. This single-board solution provides appropriate connector hardware and breakout of required flight signals to individual connectors as needed for various ground support equipment. The board utilizes multi-channel integrated circuits that contain transformer coupling, thereby allowing input and output signals to be isolated from one another while still providing high-fidelity reproduction of the signal up to 90 MHz. The board also takes in a single-voltage power supply input from the ground support equipment and in turn provides a transformer-derived isolated voltage supply to power the portion of the circuitry that is electrically connected to the flight hardware. Prior designs used expensive opto-isolated couplers that were required for each signal to isolate and were time-consuming to assemble. In addition, these earlier designs were bulky and required a 2U rack-mount enclosure. The new design is smaller than a piece of 8.5 ~11-in. (.22 ~28-mm) paper and can be easily hand-carried where needed. The flight hardware in question is based on a lineage of existing software-defined radios (SDRs) that utilize a common interface connector with many similar input-output signals present. There are currently four to five variations of this SDR, and more upcoming versions are planned based on the more recent design.

Yamamoto, Clifford K.↗

DOE OSTI2020

Structural basis of the activation of a metabotropic GABA receptor

Metabotropic γ-aminobutyric acid receptors (GABA B ) are involved in the modulation of synaptic responses in the central nervous system and have been implicated in neuropsychological conditions that range from addiction to psychosis. GABA B belongs to class C of the G-protein-coupled receptors, and its functional entity comprises an obligate heterodimer that is composed of the GB1 and GB2 subunits. Each subunit possesses an extracellular Venus flytrap domain, which is connected to a canonical seven-transmembrane domain. In this paper we present four cryo-electron microscopy structures of the human full-length GB1–GB2 heterodimer: one structure of its inactive apo state, two intermediate agonist-bound forms and an active form in which the heterodimer is bound to an agonist and a positive allosteric modulator. The structures reveal substantial differences, which shed light on the complex motions that underlie the unique activation mechanism of GABA B . Our results show that agonist binding leads to the closure of the Venus flytrap domain of GB1, triggering a series of transitions, first rearranging and bringing the two transmembrane domains into close contact along transmembrane helix 6 and ultimately inducing conformational rearrangements in the GB2 transmembrane domain via a lever-like mechanism to initiate downstream signalling. This active state is stabilized by a positive allosteric modulator binding at the transmembrane dimerization interface.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Tuning Bulk Redox and Altering Interfacial Reactivity in Highly Fluorinated Cation-Disordered Rocksalt Cathodes

Lithium-excess, cation-disordered rocksalt (DRX) materials have been subject to intense scrutiny and development in recent years as potential cathode materials for Li-ion batteries. Despite their compositional flexibility and high initial capacity, they suffer from poorly understood parasitic degradation reactions at the cathode-electrolyte interface. These interfacial degradation reactions deteriorate both the DRX material and electrolyte, ultimately leading to capacity fade and voltage hysteresis during cycling. In this work, differential electrochemical mass spectrometry (DEMS) and titration mass spectrometry are combined to quantify the extent of bulk redox and surface degradation reactions for a set of Mn 2+/4+ -based DRX oxyfluorides during initial cycling with a high-voltage charging cutoff (4.8 V vs Li/Li + ). Increasing the fluorine content from 7.5 to 33.75% is shown to diminish oxygen redox and suppresses high-voltage O 2 evolution from the DRX surface. Additionally, electrolyte degradation processes resulting in the formation of both gaseous species and electrolyte-soluble protic species are observed. Subsequently, DEMS is paired with a fluoride-scavenging additive to demonstrate that increasing fluorine content leads to increased dissolution of fluorine from the DRX material into the electrolyte. Finally, a suite of ex situ spectroscopy techniques (X-ray photoelectron spectroscopy, inductively coupled plasma optical emission spectroscopy, and solid-state nuclear magnetic resonance spectroscopy) are employed to study the change in DRX composition during charging, revealing the dissolution of manganese and fluorine from the DRX material at high voltages. Here this work provides insight into the degradation processes occurring at the DRX-electrolyte interface and points toward potential routes of interfacial stabilization.

25 ENERGY STORAGE↗

NASA NTRS1987

Identification of structural interface characteristics using component mode synthesis

The inability to adequately model connections has limited the ability to predict overall system dynamic response. Connections between structural components are often mechanically complex and difficult to accurately model analytically. Improved analytical models for connections are needed to improve system dynamic predictions. This study explores combining Component Mode synthesis methods for coupling structural components with Parameter Identification procedures for improving the analytical modeling of the connections. Improvements in the connection properties are computed in terms of physical parameters so the physical characteristics of the connections can be better understood, in addition to providing improved input for the system model. Two sample problems, one utilizing simulated data, the other using experimental data from a rotor dynamic test rig are presented.

Huckelbridge, A. A.↗

NASA NTRS1987

Identification of structural interface characteristics using component mode synthesis

Huckelbridge, A. A.↗

NASA NTRS1989

Identification of structural interface characteristics using component mode synthesis

Huckelbridge, A. A.↗