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At least 235 records · Page 13

Digital Channel Simulator Developed and Tested

The Digital Channel Simulator (DCS) is a real-time test set developed in-house by the NASA Glenn Research Center at Lewis Field that simulates the characteristics of the modulator, demodulator, and transmission medium in a typical communications system to enable controlled laboratory testing of codec pairs. The DCS can support data rates up to 100 megasymbols per second (Msymbols/sec) with symbol sizes up to 10 bits and is compatible with both TTL (transistor transistor logic) and ECL (emitter coupled logic) interfaces. Because of its use of digital integrated circuits (IC's), the DCS offers the user accurate and repeatable testing while maintaining a simple reconfiguration of the modulation scheme and noise characteristics. The PC-based graphical user interface (GUI) assures user friendly operation for configuring, controlling, and monitoring the DCS and system during tests. In a typical communications system, the modulator places a symbol in constellation space and puts it on a carrier to be sent to the demodulator. Because of noise on the channel, the I and Q position in constellation space cannot be recovered exactly, and the received coordinates shift. To mimic this process in the laboratory, the DCS uses a mapper to place the symbol in constellation space. It simulates the shift in coordinates by digitally adding "noise" to the I and Q values. The mapper and noise source are implemented in lookup tables. Modulation schemes and noise characteristics are set by the values loaded in these tables. The mapper also has a pass-through mode to facilitate modulator testing, allowing noise to be added to 8-bit I and Q values of modulated data without a second mapping. To achieve high symbol rates, eight processing circuits are placed in parallel between an ECL demultiplexer and multiplexer. A graphical user interface was developed to calculate, load, and verify the values for the lookup tables. This interface can also be used to debug and verify proper operation of the channel simulator or to control an experiment. Operation of the DCS has been verified through three tests: a low-speed comprehensive system test, a high-speed (20 Msymbols/sec) test of the TTL interface, and a high-speed (100 Msymbols/sec) test of the ECL interface. The DCS is now ready for use by NASA and external customers.

Bizon, Thomas P.↗

Interactive aircraft flight control and aeroelastic stabilization

An analytical model has been used to study the problem of integrated control system/structural dynamic design. This model utilizes the traditional typical section lifting surface with a control surface attached in 2-D unsteady incompressible flow. The studies have as their purpose the examination of the use of the location of the elastic axis of the airfoil as a design variable in the search for an actively controlled configuration that has a specified flutter margin. Items of interest include the determination of flutter speed and divergence speed as functions of a nondimensional parameter, a sub c, that measures the location (in semi-chords) of the elastic axis with respect to the airfoil midchord. All other parameters are fixed. The behavior of velocity root locus curves with changes in a sub c is illustrated. Also shown is an example of the use of sensitivity derivatives to reposition poles of the open loop system. The behavior of the actively controlled or closed loop system is also discussed. A set of examples are presented to indicate how the shear center parameter, a sub c, affects the design of the controlled system.

Weisshaar, T. A.↗

Software for Collaborative Engineering of Launch Rockets

The Rocket Evaluation and Cost Integration for Propulsion and Engineering software enables collaborative computing with automated exchange of information in the design and analysis of launch rockets and other complex systems. RECIPE can interact with and incorporate a variety of programs, including legacy codes, that model aspects of a system from the perspectives of different technological disciplines (e.g., aerodynamics, structures, propulsion, trajectory, aeroheating, controls, and operations) and that are used by different engineers on different computers running different operating systems. RECIPE consists mainly of (1) ISCRM a file-transfer subprogram that makes it possible for legacy codes executed in their original operating systems on their original computers to exchange data and (2) CONES an easy-to-use filewrapper subprogram that enables the integration of legacy codes. RECIPE provides a tightly integrated conceptual framework that emphasizes connectivity among the programs used by the collaborators, linking these programs in a manner that provides some configuration control while facilitating collaborative engineering tradeoff studies, including design to cost studies. In comparison with prior collaborative-engineering schemes, one based on the use of RECIPE enables fewer engineers to do more in less time.

Stanley, Thomas Troy↗

Marshall system for aerospace system simulation (MARSYAS), user's manual

The capabilities of the Marshall system for aerospace system simulation (MARSYAS) and how to use it are described. MARSYAS is a software system that allows easy setup and control of the simulation of the dynamics of large physical systems on a digital computer. The physical systems are modeled in the form of block diagrams or equations. The blocks can have multiple inputs and multiple outputs, and they can be nested to form hierarchies. The block diagrams can contain transfer functions, nonlinear and logical functions, equations, analog computer elements and FORTRAN programs. The input format of the equations can be combinations of nonlinear, time-varying differential equations and algebraic equations in their original format. MARSYAS could also serve as a storage and retrieval system for models as a basis for a model configuration control system on a central time-shared computer. The outputs of the simulation system can be not only time-responses but also other analysis data such as frequency response, power spectrum and stability parameters. The MARSYAS translator is written in FORTRAN running on the Univac 1108 computer under the EXEC 8 operating system.

Ventre, A.↗

Microencapsulation system and method

A microencapsulation apparatus is provided which is configured to form co-axial multi-lamellar microcapsules from materials discharged from first and second microsphere dispensers of the apparatus. A method of fabricating and processing microcapsules is also provided which includes forming distinct droplets comprising one or more materials and introducing the droplets directly into a solution bath to form a membrane around the droplets such that a plurality of microcapsules are formed. A microencapsulation system is provided which includes a microcapsule production unit, a fluidized passage for washing and harvesting microcapsules dispensed from the microcapsule production unit and a flow sensor for sizing and counting the microcapsules. In some embodiments, the microencapsulation system may further include a controller configured to simultaneously operate the microcapsule production unit, fluidized passage and flow sensor to process the microcapsules in a continuous manner.

Morrison, Dennis R.↗

Microencapsulation system and method

A microencapsulation apparatus is provided which is configured to form co-axial multi-lamellar microcapsules from materials discharged from first and second microsphere dispensers of the apparatus. A method of fabricating and processing microcapsules is also provided which includes forming distinct droplets comprising one or more materials and introducing the droplets directly into a solution bath to form a membrane around the droplets such that a plurality of microcapsules are formed. A microencapsulation system is provided which includes a microcapsule production unit, a fluidized passage for washing and harvesting microcapsules dispensed from the microcapsule production unit and a flow sensor for sizing and counting the microcapsules. In some embodiments, the microencapsulation system may further include a controller configured to simultaneously operate the microcapsule production unit, fluidized passage and flow sensor to process the microcapsules in a continuous manner.

Morrison, Dennis R.↗

Intelligent interfaces for expert systems

Vital to the success of an expert system is an interface to the user which performs intelligently. A generic intelligent interface is being developed for expert systems. This intelligent interface was developed around the in-house developed Expert System for the Flight Analysis System (ESFAS). The Flight Analysis System (FAS) is comprised of 84 configuration controlled FORTRAN subroutines that are used in the preflight analysis of the space shuttle. In order to use FAS proficiently, a person must be knowledgeable in the areas of flight mechanics, the procedures involved in deploying a certain payload, and an overall understanding of the FAS. ESFAS, still in its developmental stage, is taking into account much of this knowledge. The generic intelligent interface involves the integration of a speech recognizer and synthesizer, a preparser, and a natural language parser to ESFAS. The speech recognizer being used is capable of recognizing 1000 words of connected speech. The natural language parser is a commercial software package which uses caseframe instantiation in processing the streams of words from the speech recognizer or the keyboard. The systems configuration is described along with capabilities and drawbacks.

Villarreal, James A.↗

Conceptual Design of a Tiltrotor Transport Flight Deck

A tiltrotor transport has considerable potential as a regional transport, increasing the air transportation system capacity by off-loading conventional runways. Such an aircraft will have a flight deck suited to its air transportation task and adapted to unique urban vertiport operating requirements. Such operations are likely to involve steep, slow instrument approaches for vertical and extremely short rolling take-offs and landings. While much of a tiltrotor transport's operations will be in common with commercial fixed-wing operations, terminal area operations will impose alternative flight deck design solutions. Control systems, displays and guidance, and control inceptors must be tailored to both routine and emergency vertical flight operations. This paper will survey recent experience with flight deck design elements suitable to a tiltrotor transport and will propose a conceptual cockpit design for such an aircraft. A series of piloted simulations using the NASA Ames Vertical Motion Simulator have investigated cockpit design elements and operating requirements for tiltrotor transports operating into urban vertiports. These experiments have identified the need for a flight director or equivalent display guidance for steep final approaches. A flight path vector display format has proven successful for guiding tiltrotor transport terminal area operations. Experience with a Head-Up Display points to the need for a bottom-mounted display device to maximize its utility on steep final approach paths. Configuration control (flap setting and nacelle angle) requires appropriate augmentation and tailoring for civil transport operations, flown to an airline transport pilot instrument flight rules (ATP-IFR) standard. The simulation experiments also identified one thrust control lever geometry as inappropriate to the task and found at least acceptable results with the vertical thrust control lever of the XV-15. In addition to the thrust controller, the attitude control of a tiltrotor transport may be effected through an inceptor other than the current center sticks in the XV-15 and V-22. Simulation and flight investigations of side-stick control inceptors for rotorcraft, augmented by a 1985 flight test of a side-stick controller in the XV-15 suggest the potential of such a device in a transport cockpit.

Decker, William A.↗

Expert system decision support for low-cost launch vehicle operations

Progress in assessing the feasibility, benefits, and risks associated with AI expert systems applied to low cost expendable launch vehicle systems is described. Part one identified potential application areas in vehicle operations and on-board functions, assessed measures of cost benefit, and identified key technologies to aid in the implementation of decision support systems in this environment. Part two of the program began the development of prototypes to demonstrate real-time vehicle checkout with controller and diagnostic/analysis intelligent systems and to gather true measures of cost savings vs. conventional software, verification and validation requirements, and maintainability improvement. The main objective of the expert advanced development projects was to provide a robust intelligent system for control/analysis that must be performed within a specified real-time window in order to meet the demands of the given application. The efforts to develop the two prototypes are described. Prime emphasis was on a controller expert system to show real-time performance in a cryogenic propellant loading application and safety validation implementation of this system experimentally, using commercial-off-the-shelf software tools and object oriented programming techniques. This smart ground support equipment prototype is based in C with imbedded expert system rules written in the CLIPS protocol. The relational database, ORACLE, provides non-real-time data support. The second demonstration develops the vehicle/ground intelligent automation concept, from phase one, to show cooperation between multiple expert systems. This automated test conductor (ATC) prototype utilizes a knowledge-bus approach for intelligent information processing by use of virtual sensors and blackboards to solve complex problems. It incorporates distributed processing of real-time data and object-oriented techniques for command, configuration control, and auto-code generation.

Szatkowski, G. P.↗

Planetary Radar Imaging with the Deep-Space Network's 34 Meter Uplink Array

A coherent Uplink Array consisting of two or three 34-meter antennas of NASA's Deep Space Network has been developed for the primary purpose of increasing EIRP at the spacecraft. Greater EIRP ensures greater reach, higher uplink data rates for command and configuration control, as well as improved search and recovery capabilities during spacecraft emergencies. It has been conjectured that Doppler-delay radar imaging of lunar targets can be extended to planetary imaging, where the long baseline of the uplink array can provide greater resolution than a single antenna, as well as potentially higher EIRP. However, due to the well known R4 loss in radar links, imaging of distant planets is a very challenging endeavor, requiring accurate phasing of the Uplink Array antennas, cryogenically cooled low-noise receiver amplifiers, and sophisticated processing of the received data to extract the weak echoes characteristic of planetary radar. This article describes experiments currently under way to image the planets Mercury and Venus, highlights improvements in equipment and techniques, and presents planetary images obtained to date with two 34 meter antennas configured as a coherently phased Uplink Array.

uplink array↗

Planetary Radar Imaging with the Deep-Space Network's 34 Meter Uplink Array

A coherent uplink array consisting of up to three 34-meter antennas of NASA's Deep Space Network has been developed for the primary purpose of increasing EIRP at the spacecraft. Greater EIRP ensures greater reach, higher uplink data rates for command and configuration control, as well as improved search and recovery capabilities during spacecraft emergencies. It has been conjectured that Doppler-delay radar imaging of lunar targets can be extended to planetary imaging, where the long baseline of the uplink array can provide greater resolution than a single antenna, as well as potentially higher EIRP. However, due to the well known R-4 loss in radar links, imaging of distant planets is a very challenging endeavor, requiring accurate phasing of the Uplink Array antennas, cryogenically cooled low-noise receiver amplifiers, and sophisticated processing of the received data to extract the weak echoes characteristic of planetary radar. This article describes experiments currently under way to image the planets Mercury and Venus, highlights improvements in equipment and techniques, and presents planetary images obtained to date with two 34 meter antennas configured as a coherently phased Uplink Array.

imaging↗

Applying Registry Services to Spaceflight Technologies to Aid in the Assignment of Assigned Numbers to Disparate Systems and Their Technologies to Further Enable Interoperability

To date very little effort has been made to provide interoperability between various space agency projects. To effectively get to the Moon and beyond systems must interoperate. To provide interoperability, standardization and registries of various technologies will be required. These registries will be created as they relate to space flight. With the new NASA Moon/Mars initiative a requirement to standardize and control the naming conventions of very disparate systems and technologies are emerging. The need to provide numbering to the many processes, schemas, vehicles, robots, space suits and technologies (e.g. versions), to name a few, in the highly complex Constellation Initiative is imperative. The number of corporations, developer personnel, system interfaces, people interfaces will require standardization and registries on a scale not currently envisioned. It would only take one exception (stove piped system development) to weaken, if not, destroy interoperability. To start, a standardized registry process must be defined that allows many differing engineers, organizations and operators the ability to easily access disparate registry information across numerous technological and scientific disciplines. Once registries are standardized the need to provide registry support in terms of setup and operations, resolution of conflicts between registries and other issues will need to be addressed. Registries should not be confused with repositories. No end user data is "stored" in a registry nor is it a configuration control system. Once a registry standard is created and approved, the technologies that should be registered must be identified and prioritized. In this paper, we will identify and define a registry process that is compatible with the Constellation Initiative and other non related space activities and organizations. We will then identify and define the various technologies that should use a registry to provide interoperability. The first set of technologies will be those that are currently in need of expansion namely the assignment of satellite designations and the process which controls assignments. Second, we will analyze the technologies currently standardized under the Consultative Committee for Space Data Systems (CCSDS) banner. Third, we will analyze the current CCSDS working group and birds of a feather activities to ascertain registry requirements. Lastly, we will identify technologies that are either currently under the auspices of another

Bradford, Robert N.↗

Applying Registry Services to Spaceflight Technologies to Aid in the Assignment of Assigned Numbers to Disparate Systems and their Technologies to Further Enable Interoperability

To date very little effort has been made to provide interoperability between various space agency projects. To effectively get to the Moon and beyond systems must interoperate. To provide interoperability, standardization and registries of various technologies will be required. These registries will be created as they relate to space flight. With the new NASA Moon/Mars initiative, a requirement to standardize and control the naming conventions of very disparate systems and technologies is emerging. The need to provide numbering to the many processes, schemas, vehicles, robots, space suits and technologies (e.g. versions), to name a few, in the highly complex Constellation initiative is imperative. The number of corporations, developer personnel, system interfaces, people interfaces will require standardization and registries on a scale not currently envisioned. It would only take one exception (stove piped system development) to weaken, if not, destroy interoperability. To start, a standardized registry process must be defined that allows many differing engineers, organizations and operators the ability to easily access disparate registry information across numerous technological and scientific disciplines. Once registries are standardized the need to provide registry support in terms of setup and operations, resolution of conflicts between registries and other issues will need to be addressed. Registries should not be confused with repositories. No end user data is "stored" in a registry nor is it a configuration control system. Once a registry standard is created and approved, the technologies that should be registered must be identified and prioritized. In this paper, we will identify and define a registry process that is compatible with the Constellation initiative and other non related space activities and organizations. We will then identify and define the various technologies that should use a registry to provide interoperability. The first set of technologies will be those that are currently in need of expansion namely the assignment of satellite designations and the process which controls assignments. Second, we will analyze the technologies currently standardized under the Consultative Committee for Space Data Systems (CCSDS) banner. Third, we will analyze the current CCSDS working group and Birds of a Feather (BoF) activities to ascertain registry requirements. Lastly, we will identify technologies that are either currently under the auspices of another standards body or technologies that are currently not standardized. For activities one through three, we will provide the analysis by either discipline or technology with rationale, identification and brief description of requirements and precedence. For activity four, we will provide a list of current standards bodies e.g. IETF and a list of potential candidates.

Bradford, Robert N.↗

Recent experience with multidisciplinary analysis and optimization in advanced aircraft design

The task of modern aircraft design has always been complicated due to the number of intertwined technical factors from the various engineering disciplines. Furthermore, this complexity has been rapidly increasing by the development of such technologies as aeroelasticity tailored materials and structures, active control systems, integrated propulsion/airframe controls, thrust vectoring, and so on. Successful designs that achieve maximum advantage from these new technologies require a thorough understanding of the physical phenomena and the interactions among these phenomena. A study commissioned by the Aeronautical Sciences and Evaluation Board of the National Research Council has gone so far as to identify technology integration as a new discipline from which many future aeronautical advancements will arise. Regardless of whether one considers integration as a new discipline or not, it is clear to all engineers involved in aircraft design and analysis that better methods are required. In the past, designers conducted parametric studies in which a relatively small number of principal characteristics were varied to determine the effect on design requirements which were themselves often diverse and contradictory. Once a design was chosen, it then passed through the various engineers' disciplines whose principal task was to make the chosen design workable. Working in a limited design space, the discipline expert sometimes improved the concept, but more often than not, the result was in the form of a penalty to make the original concept workable. If an insurmountable problem was encountered, the process began over. Most design systems that attempt to account for disciplinary interactions have large empirical elements and reliance on past experience is a poor guide in obtaining maximum utilizations of new technologies. Further compounding the difficulty of design is that as the aeronautical sciences have matured, the discipline specialist's area of research has generally narrowed as more sophisticated methods are developed in the specialist's area of expertise. The results have been a decrease in the awareness of the impact of his decisions on other disciplines. This paper will outline the progress and problems encountered in the analysis, design, optimization sensitivity analysis, mathematical modeling, and configurations control and the means by which they are being solved. The breadth versus depth dilemma in analysis and design and the means for coping with that dilemma will be discussed. Finally, the all-important human aspects and the need for a new 'culture ' for doing business in an integrated, multidisciplinary design environment are discussed.

Dollyhigh, Samuel M.↗

Human System Risk Management for Space Flight

This brief abstract reviews the development of the current day approach to human system risk management for space flight and the development of the critical components of this process over the past few years. The human system risk management process now provides a comprehensive assessment of each human system risk by design reference mission (DRM) and is evaluated not only for mission success but also for long‐term health impacts for the astronauts. The discipline of bioastronautics is the study of the biological and medical effects of space flight on humans. In 1997, the Space Life Sciences Directorate (SLSD) initiated the Bioastronautics Roadmap (Roadmap) as the "Critical Path Roadmap", and in 1998 participation in the roadmap was expanded to include the National Space Biomedical Research Institute (NSBRI) and the external community. A total of 55 risks and 250 questions were identified and prioritized and in 2000, the Roadmap was base-lined and put under configuration control. The Roadmap took into account several major advisory committee reviews including the Institute of Medicine (IOM) "Safe Passage: Astronaut care for Exploration Missions", 2001. Subsequently, three collaborating organizations at NASA HQ (Chief Health and Medical Officer, Office of Space Flight and Office of Biological & Physical Research), published the Bioastronautics Strategy in 2003, that identified the human as a "critical subsystem of space flight" and noted that "tolerance limits and safe operating bands must be established" to enable human space flight. These offices also requested a review by the IOM of the Roadmap and that review was published in October 2005 as "A Risk Reduction Strategy for Human Exploration of Space: A Review of NASA's Bioastronautics Roadmap", that noted several strengths and weaknesses of the Roadmap and made several recommendations. In parallel with the development of the Roadmap, the Office of the Chief Health and Medical Officer (OCHMO) began a process in 2004 of evaluating the tolerance limits and safe operating bands called for in the Bioastronautics Strategy. Over the next several years, the concept of the "operating bands" were turned into Space Flight Human System Standards (SFHSS), developed by the technical resources of the SLSD at the NASA Johnson Space Center (JSC). These standards were developed and reviewed at the SLSD and then presented to the OCHMO for acceptance. The first set of standards was published in 2007 as the NASA‐STD‐3001, Volume 1, Crew Health that elaborated standards for several physiological areas such as cardiovascular, musculoskeletal, radiation exposure and nutrition. Volume 2, Human Factors, Habitability and Human Health was published in 2011, along with development guidance in the Human Integration Design Handbook (HIDH). Taken together, the SFHSS Volumes 1 and 2, and the HIDH replaced the NASA‐STD‐3000 with new standards and revisions of the older document. Three other changes were also taking place that facilitated the development of the human system risk management approach. In 2005, the life sciences research and development portfolio underwent a comprehensive review through the Exploration Systems Architecture Study (ESAS) that resulted in the reformulation of the Bioastronautics Program into Human Research Program (HRP) that was focused on appropriate mitigation results for high priority human health risks. The baseline HRP budget was established in August 2005. In addition, the OCHMO formulated the Health and Medical Technical Authority (HMTA) in 2006 that established the position of the Chief Medical Officer (CMO) at the NASA JSC along with other key technical disciplines, and the OCHMO became the responsible office for the SFHSS as noted above. The final change was the establishment in 2008 of the Human System Risk Board (HSRB), chaired by the CMO with representation from the HRP, SLSD management and technical experts. The HSRB then began to review all human system risks, established a comprehensive risk management and configuration management plan and data sharing policy. These major developments of standards, the HRP, the HMTA and a forum for review of human system risks (HSRB) facilitated the integration of human research, medical operations, systems engineering and many other disciplines in the comprehensive review of human system risks. The HSRB began a comprehensive review of all potential inflight medical conditions and events and over the course of several reviews consolidated the number of human system risks to 30 where the greatest emphasis is placed for investing program dollars for risk mitigation. The HSRB considers all available evidence from human research, medical operations and occupational surveillance in assessing the risks for appropriate mitigation and future work. All applicable DRMs (low earth orbit 6 and 12 months, deep space sortie for 30 days and 1 year, a one year lunar mission, and a planetary mission for 3 years) are considered as human system risks are modified by the hazards associated with space flight such as microgravity, exposure to radiation, distance from the earth, isolation and a closed environment. Each risk has a summary assessment representing the state of knowledge/evidence base for that risk, the available risk mitigations, traceability to the SFHSS and program requirements, and future work required. These data then can drive coordinated budgets across the HRP, the International Space Station, Crew Health and Safety and Advanced Exploration System budgets. These risk assessments were completed for 6 DRMs in December of 2014 and serve as the baseline for which subsequent research and technology development and crew health care portfolios can be assessed. The HSRB will review each risk at least annually and especially when new information is available that must be considered for effective risk mitigation. The current status of each risk can be reported to program management for operations, budget reviews and general oversight of the human system risk management program.

Davis, Jeffrey↗

New Safety Feedback Control Design to Guarantee Adequate Frequency Performance in Microgrids

Safety analysis of power systems is concerned with the system's ability to maintain critical variables within specified limits following a disturbance. Frequency control adequacy has become increasingly important as the system inertia decreases due to the increase in renewable energy penetration. Various controllers for inverters have been proposed to improve the system frequency response and few are capable to ensure the safety of the response. In this article, a diesel-wind energy system is considered and modeled as a switching system between normal, faulted, and post-fault modes. Further, a safety feedback controller is designed as a supplementary signal for a wind turbine generator such that the speed of the diesel generator stays within a permissible range in the presence of a finite energy disturbance. Numerical results on the modified 33-bus microgrid system obtained of the proposed novel approach indicate that the suggested control configuration can guarantee adequate frequency response without excessive conservativeness.

barrier function↗

Catalytic Activity of an Ensemble of Sites for CO 2 Hydrogenation to Methanol on a ZrO 2 -on-Cu Inverse Catalyst

The significant increase in CO 2 emissions from heavy fossil fuel utilization has raised serious concerns, highlighting the need for effective methods to convert CO 2 into value-added chemicals. Here, in this work, we report a computational investigation on the catalytic activity of ZrO 2 -on-Cu inverse catalysts for CO 2 hydrogenation to methanol, considering highly dispersed ZrO 2 trimers on Cu (111). Such clusters present a large ensemble of formate-containing configurations, Zr 3 O n (OH) m (OCHO) l , making the evaluation of the catalytic activity very challenging. We found that the sites on the various catalyst configurations exhibit markedly different activities for formate hydrogenation, despite their similar free energy and composition. To understand these differences in reactivity, we examined the structural and electronic nature of the low free-energy catalyst configurations and identified that the energy of the lowest unoccupied orbital of the reacting formate, modified by its binding with the catalytic site, is a descriptor for the reaction energy of the formate hydrogenation step. From there, we screened an ensemble of catalyst structures using this descriptor to predict highly active metastable catalyst configurations and computed the reaction pathways and transition states for formate hydrogenation. From this investigation, we distinguished reactive from nonreactive sites and formate species on the ZrO 2 /Cu inverse catalyst based on structural and electronic features. We showed that rare metastable configurations control the activity. Additionally, an efficient method for examining the reactivity of a large number of coexisting catalyst structures was developed.

catalysts↗

Fused-ring isomerism modulates molecular packing and device performance in non-halogenated organic solar cells

Subtle changes in molecular backbone geometry impact intermolecular interactions and performance of organic solar cells. Here, three isomeric small-molecule acceptors (NaO1, NaO2, and NaO3) are investigated to reveal how different fused-ring configurations control molecular packing, electronic coupling, and film formation. Structural and spectroscopic analyses show that the linearly fused NaO1 forms a compact three-dimensional packing network with large and balanced electronic couplings (>24 meV) across multiple directions, while the more curved analogues exhibit excessive crystallization and phase segregation. In-situ optical measurements demonstrate that NaO1 promotes fast and continuous structural evolution during film formation, resulting in smooth morphology and homogeneous phase distribution. These structural and dynamic advantages facilitate efficient charge generation and transport, accompanied by reduced non-radiative energy loss, ultimately achieving an efficiency of 20.07% for non-halogenated ternary devices. Our findings highlight how fused-ring isomerism decisively governs structure–packing–performance relationships in organic solar cells.

36 MATERIALS SCIENCE↗