Search NASA⌕ Search

SEARCH · Search NASA

Results for “mobility simulation”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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

At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
NASA NTRS2009

Stirling Convertor Control for a Concept Rover at NASA Glenn Research Center

The U.S. Department of Energy (DOE), Lockheed Martin Space Systems Company (LMSSC), Sunpower Inc., and NASA Glenn Research Center (GRC) have been developing an Advanced Stirling Radioisotope Generator (ASRG) for potential use as an electric power system for space science missions. This generator would make use of the free-piston Stirling cycle to achieve higher conversion efficiency than currently used alternatives. NASA GRC initiated an experiment with an ASRG simulator to demonstrate the functionality of a Stirling convertor on a mobile application, such as a rover. The ASRG simulator made use of two Advanced Stirling Convertors to convert thermal energy from a heat source to electricity. The ASRG simulator was designed to incorporate a minimum amount of support equipment, allowing integration onto a rover powered directly by the convertors. Support equipment to provide control was designed including a linear AC regulator controller, constant power controller, and Li-ion battery charger controller. The ASRG simulator is controlled by a linear AC regulator controller. The rover is powered by both a Stirling convertor and Li-ion batteries. A constant power controller enables the Stirling convertor to maintain a constant power output when additional power is supplied by the Li-ion batteries. A Li-ion battery charger controller limits the charging current and cut off current of the batteries. This paper discusses the design, fabrication, and implementation of these three controllers.

Blaze-Dugala, Gina M.↗
NASA NTRSDate not supplied

Helicopter Pilot Evaluations of the Airborne Collision Avoidance System Xr in a High-Fidelity Motion Simulation

New aircraft and aerial Urban Air Mobility operations require updated technologies to maintain vehicle separation during flight. Specifically, higher-density airspace will need more than traditional air traffic control to keep vehicles well clear of each other and avoid Near Midair Collisions. In response, the Federal Aviation Administration is currently developing the Airborne Collision Avoidance System X (ACAS X) for next-generation air traffic deconfliction, which provides caution-level and warning-level alerts in response to multiple aircraft types. This study recruited six helicopter pilots to fly an electric vertical takeoff and landing vehicle model in simulated operations under Visual Flight Rules (VFR). Flights were accomplished using the high-fidelity Vertical Motion Simulator at the NASA Ames Research Center. Participants controlled the vehicle using two side inceptors and foot rudders. The rotorcraft variant of ACAS X (ACAS Xr) was provided for alerting and guidance during traffic conflicts. Pilots used this system while giving feedback to the researchers through questionnaires, debriefs, and other discussions. Variables of interest to the study were phases of flight (i.e., Cruise, Hover, and Approach) and ACAS Xr configurations: The Collision Avoidance System configuration behaves similarly to current commercial traffic systems used for tactical deconfliction in crewed vehicles, and the Detect and Avoid configuration was developed to provide extra, corrective-level guidance for unmanned aircraft systems. Results showed that pilots found the alerting and guidance from ACAS Xr useful, effective, and acceptable for VFR operations. Certain elements, like speed guidance and text banners, were found to be of no use to the pilots. Hover and Approach scenarios were considered the most difficult for ACAS Xr alerting. Reasons for this difficulty were partially due to learning interference (i.e., overcoming previously learned behavior) and partially due to the vehicle model (i.e., NASA’s Lift Plus Cruise design). Still, alerting-based confounds reveal the need for more development for ACAS Xr during these Hover and Approach flight phases. Study caveats and future projects are discussed.

air taxis↗
NASA NTRSDate not supplied

Helicopter Pilot Evaluations of the Airborne Collision Avoidance System Xr in a High-Fidelity Motion Simulation

New aircraft and aerial Urban Air Mobility operations require updated technologies to maintain vehicle separation during flight. Specifically, higher-density airspace will need more than traditional air traffic control to keep vehicles well clear of each other and avoid Near Midair Collisions. In response, the Federal Aviation Administration is currently developing the Airborne Collision Avoidance System X (ACAS X) for next-generation air traffic deconfliction, which provides caution-level and warning-level alerts in response to multiple aircraft types. This study recruited six helicopter pilots to fly an electric vertical takeoff and landing vehicle model in simulated operations under Visual Flight Rules (VFR). Flights were accomplished using the high-fidelity Vertical Motion Simulator at the NASA Ames Research Center. Participants controlled the vehicle using two side inceptors and foot rudders. The rotorcraft variant of ACAS X (ACAS Xr) was provided for alerting and guidance during traffic conflicts. Pilots used this system while giving feedback to the researchers through questionnaires, debriefs, and other discussions. Variables of interest to the study were phases of flight (i.e., Cruise, Hover, and Approach) and ACAS Xr configurations: The Collision Avoidance System configuration behaves similarly to current commercial traffic systems used for tactical deconfliction in crewed vehicles, and the Detect and Avoid configuration was developed to provide extra, corrective-level guidance for unmanned aircraft systems. Results showed that pilots found the alerting and guidance from ACAS Xr useful, effective, and acceptable for VFR operations. Certain elements, like speed guidance and text banners, were found to be of no use to the pilots. Hover and Approach scenarios were considered the most difficult for ACAS Xr alerting. Reasons for this difficulty were partially due to learning interference (i.e., overcoming previously learned behavior) and partially due to the vehicle model (i.e., NASA’s Lift Plus Cruise design). Still, alerting-based confounds reveal the need for more development for ACAS Xr during these Hover and Approach flight phases. Study caveats and future projects are discussed.

air taxis↗
NASA NTRSDate not supplied

Development of ARGOS (Active Response Gravity Offload System) Offloading Assessments and Methodology for Lunar EVA Simulations

The Active Response Gravity Offload System (ARGOS) at NASA Johnson Space Center (JSC) is an analog environment that can offload pressurized suited subjects for various reduced gravity simulations. The suit is suspended from a robotic overhead crane by a cable connected to the suit via a gimbal with an adjustable pivot point (i.e. offload attachment). There has been increased interest in providing planetary pressurized suited training at ARGOS in preparation for lunar missions. Determination of the appropriate gimbal pivot point location for a given subject is vital for a high-fidelity functional lunar simulation. Interactions between the pivot point location and human-spacesuit center of gravity (CG) can result in righting moments that may lead to artificially stable or unrealistically challenging configurations. Changing the pivot point location is time consuming and repeated adjustment can result in loss of valuable pressurized suited time. This paper aims to share knowledge obtained from the offloading characterization efforts during pressurized suited testing at ARGOS and document the ongoing process to define an appropriate pivot point location through iterative quantitative and qualitative assessments. Human-spacesuit CG locations for the ARGOS lunar simulation were estimated using a 3D body scan and density model combined with spacesuit hardware CAD and specifications. Early pilot testing of the gimbal revealed that setting the pivot point coincident with the modeled CG location was not always possible due to the current gimbal design, and small pivot point shifts had noticeable effects on subject stability. Fourteen subjects performed a series of CG-related tasks in the Exploration Extravehicular Mobility Unit (xEMU) to assess simulation characteristics. Through iterative testing, this task list evolved to streamline the process needed to efficiently identify a suitable pivot point for a given subject. The developed methodology will be critical for pivot point selection during astronaut training in the ARGOS environment.

Sarah L. Jarvis↗
DOE OSTI2021

Exploring the impacts of conformer selection methods on ion mobility collision cross section predictions

The prediction of structure dependent molecular properties, such as collision cross sections as measured using ion mobility spectrometry, are crucially dependent on the selection of the correct population of molecular conformers. Here, we report an in-depth evaluation of multiple conformation selection techniques, including simple averaging, Boltzmann weighting, lowest energy selection, low energy threshold reductions, and similarity reduction. Generating 50,000 conformers each for 18 molecules, we used the In Silico Chemical Library Engine (ISiCLE) to calculate the collision cross sections for the entire dataset. First, we employed Monte Carlo simulations to understand the variability between conformer structures as generated using simulated annealing. Then we employed Monte Carlo simulations to the aforementioned conformer selection techniques applied on the simulated molecular property—the ion mobility collision cross section. Based on our analyses, we found Boltzmann weighting to be a good tradeoff between precision and theoretical accuracy. Combining multiple techniques revealed that energy thresholds and root-mean-squared deviation-based similarity reductions can save considerable computational expense while maintaining property prediction accuracy. Molecular dynamic conformer generation tools like AMBER can continue to generate new lowest energy conformers even after tens of thousands of generations, decreasing precision between runs. This reduced precision can be ameliorated and theoretical accuracy increased by running density functional theory geometry optimization on carefully selected conformers.

Nielson, Felicity F.↗
DOE OSTI2023

Simulating the Impact of Dynamic Rerouting on Metropolitan-scale Traffic Systems

The rapid introduction of mobile navigation aides that use real-time road network information to suggest alternate routes to drivers is making it more difficult for researchers and government transportation agencies to understand and predict the dynamics of congested transportation systems. Computer simulation is a key capability for these organizations to analyze hypothetical scenarios; however, the complexity of transportation systems makes it challenging for them to simulate very large geographical regions, such as multi-city metropolitan areas. In this article, we describe enhancements to the Mobiliti parallel traffic simulator to model dynamic rerouting behavior with the addition of vehicle controller actors and vehicle-to-controller reroute requests. The simulator is designed to support distributed-memory parallel execution using discrete event simulation and be scalable on high-performance computing platforms. We demonstrate the potential of the simulator by analyzing the impact of varying the population penetration rate of dynamic rerouting on the San Francisco Bay Area road network. Using high-performance parallel computing, we can simulate a day in the San Francisco Bay Area with 19 million vehicle trips with 50 percent dynamic rerouting penetration over a road network with 0.5 million nodes and 1 million links in less than three minutes. We present a sensitivity study on the dynamic rerouting parameters, discuss the simulator’s parallel scalability, and analyze system-level impacts of changing the dynamic rerouting penetration. Furthermore, we examine the varying effects on different functional classes and geographical regions and present a validation of the simulation results compared to real-world data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Assessing Effects of Climate Change on Legacy Waste at the Enewetak Atoll

The Republic of the Marshall Islands (RMI) is in the central Pacific Ocean ~4,500 km west of Hawaii. The Enewetak Atoll, located in the northwest part of the RMI, was the site for 43 nuclear weapon tests between 1948 and 1958. Fallout and deposition from the tests contaminated the island surfaces, lagoon waters and sediment, and nearby ocean waters at the atoll. In the 1970s, a cleanup effort collected radioactive waste and placed it in the Cactus Crater on Runit Island (also called the Runit Dome). In December 2021, Congress directed the U.S. Department of Energy to study the impacts of climate change on the Runit Dome nuclear waste disposal site. Pacific Northwest National Laboratory (PNNL) assembled a multidisciplinary team of climate scientists, ocean modelers, environmental scientists, and health physicists to assess the likely effects of remaining radionuclides at the Enewetak Atoll. PNNL’s approach focused on effects of tropical cyclones that were postulated to mobilize and transport contaminated lagoon sediments and result in human and biota exposure. PNNL’s study estimated (1) the radionuclide source term, (2) the effects of climate change on severe storms, (3) mobilization and transport of radionuclides, and (4) radiation dose to humans and biota. Radionuclides in the lagoon and/or ocean waters of the Enewetak Atoll were characterized by the U.S. Atomic Energy Commission (AEC) in 1972, Woods Hole Oceanographic Institution in 2015, and Lawrence Livermore National Laboratory in 2018. The RMI Nationwide Radiological Study was conducted in the early 1990s for radionuclides remaining in island soils. The 1972 AEC survey remains the most comprehensive source of radionuclide data on lagoon sediments. Climate change modeling at a regional scale in the central Pacific Ocean is limited. PNNL climate scientists simulated severe historical storms postulated to occur both in a recent climate (2015) and in the future (2090) using the Advanced Research Weather Research and Forecasting (WRF-ARW) model, employing a pseudo-global-warming technique. A postulated complete, future failure of the Runit Dome was also considered. PNNL developed a high-resolution regional ocean hydrodynamics model covering the entire RMI extended economic zone using the Finite Volume Coastal Ocean Model (FVCOM). The FVCOM model was run using global reanalysis data for current climate and WRF-ARW simulation for the future climate. PNNL also developed a radionuclide fate and transport model using the FVCOM Integrated Compartment Model (FVCOM-ICM) to simulate the current and future mobilization and transport of radionuclides sorbed to lagoon sediments and the exchange of radionuclides between the water and sediment. FVCOM-ICM-predicted radionuclide concentrations were then used to estimate radiation dose to humans and biota at all islands of the Enewetak Atoll. Under current climate conditions, annual radiation exposures for the southern islands including Enewetak (Fred) and Medren (Elmer) were below the current U.S. standards. Radiation doses were somewhat elevated starting at Runit Island northward and westward to Enjebi Island (Janet). The islands in the northwest quadrant, particularly Bokoluo (Alice) and Bokombako (Belle), remain relatively contaminated. The islands in the southwestern quadrant have low contamination. The highest contribution to radiation doses comes from consumption of locally grown foods. Two radionuclides, 90Sr and 137Cs, contributed the greatest fraction for most terrestrial foods. In current climate conditions, the storms temporarily increased radionuclide concentrations in the lagoon waters, increasing the radiation dose slightly. In future conditions, doses are expected to be smaller, primarily because of the radioactive decay of the shorter-lived radioisotopes of 90Sr and 137Cs. This could make all islands in the far northwest of the atoll – except Bokombako (Belle) and perhaps Bokoluo (Alice) – suitable for residency. For the f

Prasad, Rajiv↗
NASA NTRS1995

Computer simulation and performance assessment of the packet-data service of the Aeronautical Mobile Satellite Service (AMSS)

The ICAO Aeronautical Mobile Communications Panel (AMCP) completed the drafting of the Aeronautical Mobile Satellite Service (AMSS) Standards and Recommended Practices (SARP's) and the associated Guidance Material and submitted these documents to ICAO Air Navigation Commission (ANC) for ratification in May 1994. This effort, encompassed an extensive, multi-national SARP's validation. As part of this activity, the US Federal Aviation Administration (FAA) sponsored an effort to validate the SARP's via computer simulation. This paper provides a description of this effort. Specifically, it describes: (1) the approach selected for the creation of a high-fidelity AMSS computer model; (2) the test traffic generation scenarios; and (3) the resultant AMSS performance assessment. More recently, the AMSS computer model was also used to provide AMSS performance statistics in support of the RTCA standardization activities. This paper describes this effort as well.

Ferzali, Wassim↗
DOE OSTI2023

A Mobile Edge Computing Framework for Traffic Optimization At Urban Intersections Through Cyber-Physical Integration

The stop-and-go traffic pattern on urban roads often results in excessive energy consumption because of unnecessary vehicle braking, idling, and accelerations. With the widespread and increased use of automobiles, this traffic pattern creates many negative impacts (e.g., delayed travel time, air pollution, and additional carbon emission) on the sustainability of our cities. Taking advantage of the recent emerging Internet of Things (IoT) and edge computing paradigms, we propose a mobile edge computing framework that integrates the capability of real-time vehicle-to-infrastructure communication and intelligent speed optimization algorithms into a mobile app to optimize individual vehicles' driving speed at signalized intersections. The optimization aims to mitigate the stop-and-go traffic pattern and its undesirable consequences in urban transportation systems. The framework consists of (1) a cyberinfrastructure-enabled dynamic messaging system for retrieving and delivering real-time traffic and signal phase and timing information from IoT-connected signal controllers and sensors, (2) a real-time speed optimization algorithm for generating intelligent speed advisory using vehicle's information (e.g., GPS and driving directions from mobile sensing) and corresponding signal and traffic information, and (3) an ad-hoc mobile computing environment that converts drivers' smartphones into edge devices to host the speed optimization algorithms for enabling intelligent advisory on the vehicle's driving speed within signalized corridors. The paper presents the design and implementation of the proposed framework. Finally, we demonstrate the feasibility, usefulness, and energy-saving benefits of our proposed framework and its prototyping mobile app on urban transportation systems through traffic simulation, real-vehicle laboratory experiments, an evaluative survey, and field communication tests. The simulation-based energy evaluation results show that the 100% usage of the mobile app can achieve 24% energy savings in the transportation system.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Effect of Framework Composition and NH 3 on the Diffusion of Cu + in Cu-CHA Catalysts Predicted by Machine-Learning Accelerated Molecular Dynamics

Cu-exchanged zeolites rely on mobile solvated Cu + cations for their catalytic activity, but the role of the framework composition in transport is not fully understood. Ab initio molecular dynamics simulations can provide quantitative atomistic insight but are too computationally expensive to explore large length and time scales or diverse compositions. We report a machine-learning interatomic potential that accurately reproduces ab initio results and effectively generalizes to allow multinanosecond simulations of large supercells and diverse chemical compositions. Biased and unbiased simulations of [Cu(NH 3 ) 2 ] + mobility show that aluminum pairing in eight-membered rings accelerates local hopping and demonstrate that increased NH 3 concentration enhances long-range diffusion. The probability of finding two [Cu(NH 3 ) 2 ] + complexes in the same cage, which is key for SCR-NOx reaction, increases with Cu content and Al content but does not correlate with the long-range mobility of Cu + . Supporting experimental evidence was obtained from reactivity tests of Cu-CHA catalysts with a controlled chemical composition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Coarsening dynamics of ternary polymer solutions with mobility and viscosity contrasts

Using phase-field simulations, we investigate the bulk coarsening dynamics of ternary polymer solutions undergoing a glass transition for two models of phase separation: diffusion only and with hydrodynamics. The glass transition is incorporated in both models by imposing mobility and viscosity contrasts between the polymer-rich and polymer-poor phases of the evolving microstructure. For microstructures composed of polymer-poor clusters in a polymer-rich matrix, the mobility and viscosity contrasts significantly hinder coarsening, effectively leading to structural arrest. For microstructures composed of polymer-rich clusters in a polymer-poor matrix, the mobility and viscosity contrasts do not impede domain growth; rather, they change the transient concentration of the polymer-rich phase, altering the shape of the discrete domains. This effect introduces several complexities to the coarsening process, including percolation inversion of the polymer-rich and polymer-poor phases—a phenomenon normally attributed to viscoelastic phase separation.

Chemistry↗
NASA NTRSDate not supplied

Moon to Mars Planetary Autonomous Construction Technology (MMPACT) Lunar Surface Construction Activity at NASA Marshall Space Flight Center

Introduction: The goal of the Moon to Mars Planetary Autonomous Construction Technology (MMPACT) Project at NASA Marshall Space Flight Center (MSFC) is to develop, deliver, and demonstrate on-demand capabilities to protect astronauts and create infrastructure elements on the lunar surface via construction of landing pads, habitats, shelters, roadways, berms, and blast shields using lunar regolith-based materials. MSFC has strong collaborations with industry, academia, and other NASA Centers to accomplish this goal. The MMPACT project consists of three elements. The first focuses on the development of an autonomous construction system. The second focuses on construction feedstock materials development. The third element focuses on the development of a microwave sintering construction capability. The team plans to demonstrate construction on a small Commercial Lunar Payload Services (CLPS) lander in the 2025 timeframe, with a future goal of constructing a subscale landing pad in 2028-2029.The MMPACT project is funded through the Lunar Surface Innovation Initiative, which is part of the Space Technology Mission Directorate. Technology Development: The MMPACT team will evaluate multiple autonomous construction and microwave construction technologies, materials, and construction element forms. Selected technologies will be matured; processes and operations will be defined for the two flight missions. Evaluations of materials, as well as the technology itself, will be demonstrated in simulated lunar environments as part of the technology maturation process. The team is keenly aware of the properties of the lunar environment. Its temperature swings, negligible exosphere, and unprepared site foundations factor into the materials for both construction and hardware, the concept of operations, and the technology’s interdependencies. Materials: The team is looking at materials that can be produced from in-situ resources in an effort to make lunar construction cost-effective. The particular focus of the materials team is cementitious materials, metals, and sintered and melted regolith. These materials will be studied for tensile, compressive, and flexural strength. They will also be tested for their ability to handle thermal swings and vacuum. They will be fully characterized using various microscopy techniques to examine micro-structures, chemistry, and crystal formation. Interdependencies: There are many interdependencies that MMPACT has already identified. These include: •Excavation interface •Regolith feedstock beneficiation •Regolith feedstock storage and provision •Requirements for structures •Site-to-site mobility systems •Availability of lunar simulant •Lander off-loading capabilities •Navigation systems •Power •Regolith composition and mineralogy •Lander specifications •Communication protocols Technology developments in these additional areas would be beneficial to MMPACT.

Moon to Mars Planetary Autonomous Construction Tec↗
NASA NTRSDate not supplied

A Simulation Architecture for Air Traffic Over Urban Environments Supporting Autonomy Research in Advanced Air Mobility

NASA is conducting investigations into Advanced Air Mobility (AAM) concepts, aircraft, and operations. One of the most challenging scenarios for AAM will be enabling safe routine access into densely populated urban centers. To address challenges in the urban environment, a moderately high-fidelity simulation capability is needed to investigate AAM flight operations over a regional area for the development and evaluation of autonomy technologies. This paper describes a system to simulate flight operations around regions such as the San Francisco-Oakland Bay area at a moderately-high scale (10's-100's of flights) that incorporates detailed vehicle models and control necessary to support research in airborne autonomy. The flight vehicle utilizes NASA AAM concept vehicle dynamics integrated with a custom flight management system and flight control system to accurately simulate all phases of flight. Glass cockpit displays have been developed for monitoring aircraft operation over a detailed simulated urban environment. Simulation models have been integrated to simulate air and ground-based sensors, such as radar and LIDAR. The commercial X-Plane software package is used as a rendering engine to mimic vision-based sensors (such as onboard and ground-based cameras) at various times of day and in various weather conditions over a relatively detailed graphical model of the city. The paper presents a detailed illustration of the simulation and software architecture used for traffic over this urban region. This system is enabling the evaluation of NASA research concepts in autonomy for urban AAM operations on the path toward aircraft flight test evaluation.

Keerthana Kannan↗
DOE OSTI2023

Eliminating the Imbalanced Mobility Bottlenecks via Reshaping Internal Potential Distribution in Organic Photovoltaics

The imbalanced carrier mobility remains a bottleneck for performance breakthrough in even those organic solar cells (OSCs) with recorded power conversion efficiencies (PCEs). Herein, a counter electrode doping strategy is proposed to reshape the internal potential distribution, which targets to extract the low mobility carriers at far end. Device simulations reveal that the key of this strategy is to partially dope the active layer with a certain depth, therefore it strengthens the electric field for low mobility carriers near counter electrode region while avoids zeroing the electric field near collection electrode region. Taking advantage of these, PCE enhancements are obtained from 15.4% to 16.2% and from 16.9% to 18.0%, respectively, via cathode p-doping and anode n-doping. Extending its application from opaque to semitransparent devices, the PCE of dilute cell rises from 10.5% to 12.1%, with a high light utilization efficiency (LUE) of 3.5%. The findings provide practical solutions to the core device physical problem in OSCs.

14 SOLAR ENERGY↗
DOE OSTI2023

Molecular Dynamics Simulation of Pore-Size Effects on Gas Adsorption Kinetics in Zeolites

Strong gas-mineral interactions or slow adsorption kinetics require a molecular-level understanding of both adsorption and diffusion for these interactions to be properly described in transport models. In this combined molecular simulation and experimental study, noble gas adsorption and mobility is investigated in two naturally abundant zeolites whose pores are similar in size (clinoptilolite) and greater than (mordenite) the gas diameters. Simulated adsorption isotherms obtained from grand canonical Monte Carlo simulations indicate that both zeolites can accommodate even the largest gas (Rn). However, gas mobility in clinoptilolite is significantly hindered at pore-limiting window sites, as seen from molecular dynamics simulations in both bulk and slab zeolite models. Further, experimental gas adsorption isotherms for clinoptilolite confirm the presence of a kinetic barrier to Xe uptake, resulting in the unusual property of reverse Kr/Xe selectivity. Finally, a kinetic model is used to fit the simulated gas loading profiles, allowing a comparison of trends in gas diffusivity in the zeolite pores.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Enhancing Interlayer Charge Transport of Two-Dimensional Perovskites by Structural Stabilization via Fluorine Substitution

Two-dimensional lead-halide perovskites provide a more robust alternative to three-dimensional perovskites in solar energy and optoelectronic applications due to increased chemical stability afforded by interlayer ligands. At the same time, the ligands create barriers for interlayer charge transport, reducing device performance. Using a recently developed ab initio simulation methodology, we demonstrate that ligand fluorination can enhance both hole and electron mobility by 1–2 orders of magnitude. The simulations show that the enhancement arises primarily from improved structural order and reduced thermal atomic fluctuations in the system rather than increased interlayer electronic coupling. Arising from stronger hydrogen bonding and dipolar interactions, the higher structural stability decreases the reorganization energy that enters the Marcus formula and increases the charge transfer rate. The detailed atomistic insights into the electron and hole transfer in layered perovskites indicate that the use of interlayer ligands that make the overall structure more robust is beneficial simultaneously for chemical stability and charge transport, providing an important guideline for the design of new, efficient materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗