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Algorithm for atmospheric corrections of aircraft and satellite imagery

A simple and fast atmospheric correction algorithm is described which is used to correct radiances of scattered sunlight measured by aircraft and/or satellite above a uniform surface. The atmospheric effect, the basic equations, a description of the computational procedure, and a sensitivity study are discussed. The program is designed to take the measured radiances, view and illumination directions, and the aerosol and gaseous absorption optical thickness to compute the radiance just above the surface, the irradiance on the surface, and surface reflectance. Alternatively, the program will compute the upward radiance at a specific altitude for a given surface reflectance, view and illumination directions, and aerosol and gaseous absorption optical thickness. The algorithm can be applied for any view and illumination directions and any wavelength in the range 0.48 micron to 2.2 microns. The relation between the measured radiance and surface reflectance, which is expressed as a function of atmospheric properties and measurement geometry, is computed using a radiative transfer routine. The results of the computations are presented in a table which forms the basis of the correction algorithm. The algorithm can be used for atmospheric corrections in the presence of a rural aerosol. The sensitivity of the derived surface reflectance to uncertainties in the model and input data is discussed.

Fraser, R. S.↗

CEO Sites Mission Management System (SMMS)

Late in fiscal year 2011, the Crew Earth Observations (CEO) team was tasked to upgrade its science site database management tool, which at the time was integrated with the Automated Mission Planning System (AMPS) originally developed for Earth Observations mission planning in the 1980s. Although AMPS had been adapted and was reliably used by CEO for International Space Station (ISS) payload operations support, the database structure was dated, and the compiler required for modifications would not be supported in the Windows 7 64-bit operating system scheduled for implementation the following year. The Sites Mission Management System (SMMS) is now the tool used by CEO to manage a heritage Structured Query Language (SQL) database of more than 2,000 records for Earth science sites. SMMS is a carefully designed and crafted in-house software package with complete and detailed help files available for the user and meticulous internal documentation for future modifications. It was delivered in February 2012 for test and evaluation. Following acceptance, it was implemented for CEO mission operations support in April 2012. The database spans the period from the earliest systematic requests for astronaut photography during the shuttle era to current ISS mission support of the CEO science payload. Besides logging basic image information (site names, locations, broad application categories, and mission requests), the upgraded database management tool now tracks dates of creation, modification, and activation; imagery acquired in response to requests; the status and location of ancillary site information; and affiliations with studies, their sponsors, and collaborators. SMMS was designed to facilitate overall mission planning in terms of site selection and activation and provide the necessary site parameters for the Satellite Tool Kit (STK) Integrated Message Production List Editor (SIMPLE), which is used by CEO operations to perform daily ISS mission planning. The CEO team uses the SMMS for three general functions - database queries of content and status, individual site creation and updates, and mission planning. The CEO administrator of the science site database is able to create or modify the content of sites and activate or deactivate them based on the requirements of the sponsors. The administrator supports and implements ISS mission planning by assembling, reporting, and activating mission-specific site selections for management; deactivating sites as requirements are met; and creating new sites, such as International Charter sites for disasters, as circumstances warrant. In addition to the above CEO internal uses, when site planning for a specific ISS mission is complete and approved, the SMMS can produce and export those essential site database elements for the mission into XML format for use by onboard Earth-location systems, such as Worldmap. The design, development, and implementation of the SMMS resulted in a superior database management system for CEO science sites by focusing on the functions and applications of the database alone instead of integrating the database with the multipurpose configuration of the AMPS. Unlike the AMPS, it can function and be modified within the existing Windows 7 environment. The functions and applications of the SMMS were expanded to accommodate more database elements, report products, and a streamlined interface for data entry and review. A particularly elegant enhancement in data entry was the integration of the Google Earth application for the visual display and definition of site coordinates for site areas defined by multiple coordinates. Transfer between the SMMS and Google Earth is accomplished with a Keyhole Markup Language (KML) expression of geographic data (see figures 3 and 4). Site coordinates may be entered into the SMMS panel directly for display in Google Earth, or the coordinates may be defined on the Google Earth display as a mouse-controlled polygonal definition and transferred back into the SMMS as KML input. This significantly reduces the possibility of errors in coordinate entries and provides visualization of the scale of the site being defined. CEO now has a powerful tool for managing and defining sites on the Earth's surface for both targets of astronaut photography or other onboard remote sensing systems. It can also record and track results by sponsor, collaborator, or type of study.

Trenchard, Mike↗

Space network scheduling benchmark: A proof-of-concept process for technology transfer

This paper describes a detailed proof-of-concept activity to evaluate flexible scheduling technology as implemented in the Request Oriented Scheduling Engine (ROSE) and applied to Space Network (SN) scheduling. The criteria developed for an operational evaluation of a reusable scheduling system is addressed including a methodology to prove that the proposed system performs at least as well as the current system in function and performance. The improvement of the new technology must be demonstrated and evaluated against the cost of making changes. Finally, there is a need to show significant improvement in SN operational procedures. Successful completion of a proof-of-concept would eventually lead to an operational concept and implementation transition plan, which is outside the scope of this paper. However, a high-fidelity benchmark using actual SN scheduling requests has been designed to test the ROSE scheduling tool. The benchmark evaluation methodology, scheduling data, and preliminary results are described.

Moe, Karen↗

Two-Layer Predictive Controller for V2G and G2V Services Using on Wireless Power Transfer Technology

This paper presents a comprehensive solution that allows electric vehicles (EV) to autonomously charge and discharge their batteries wirelessly during long term parking and/or the transient stops. A two-layer power-flow controller for bidirectional wireless power transfer system (BWPTS) in EVs applications is proposed. The proposed controller can manage the bidirectional power-flow between EV and surrounding infrastructures such as power grid, home microgrid, building micro-grid, road or another vehicle. It consists of two levels of control; the first is responsible for communicating with the surrounding infrastructures and gathering information from driver, charging station, power grid and battery management system and then, based on these information, it estimates the EV's psychological price as a function of its battery's state-of-charge (SOC) and compares it with the energy price to decide whether to charge, discharge or abstain, and how much the charging or discharging rate. The second layer receives the reference signal from the first one and generates the control parameters for two synchronized resonant converters (one is on the vehicle side and the other is on the grid side) to provide the requited power-flow. The proposed controller is adaptively estimating the system parameters to consider the misalignment conditions effects on the system performance. The parameter estimation is achieved using only one voltage sensor. The second layer control is designed based on a new analytical modeling for the power flow in the system. For verification purposes, a prototype for BWPTS was built and driven by the proposed controller, which was implemented using a field-programmable gate array (FPGA) integrated circuit. The proposed controller provides very fast and stable response during both the transient and steady state operation in comparison with the conventional PI controller.

33 ADVANCED PROPULSION SYSTEMS↗

Unifying principles for catalytic hydrotreating processes (Final Technical Report)

This project builds on the hypothesis that the hydrotreating processes for the removal of oxygen and sulfur are fundamentally similar at the atomic-scale and existing knowledge from the treatment of petroleum derived feedstock can be leveraged for the design of novel catalysts for the upgrade of bio-oil. We tested this hypothesis by comparing computed potential energy diagrams for hydrodesulfurization (HDS) of thiophene over MoS 2 with hydrodeoxygenation (HDO) of furan over MoO 3 and concluded that certain aspects, such as catalyst promotion with transition metals, are valid strategies for both reactions. On the other hand, we also noticed significant differences in the mechanism for hydrogen (H 2 ) activation, which requires sites with metallic character. While MoS 2 is known to have metallic edge states that can catalyze H 2 dissociation, this elementary step is prohibitively slow on defect-free oxides. Only in the presence of vacancies or by creating metal/oxide interfaces can efficient H 2 activation sites during HDO be formed. The need for bifunctional catalyst when it comes to efficient and selective HDO or dehydrogenation reactions was further corroborated in joint experimental and theoretical studies of the Guerbet reaction for the coupling of biomass derived oxygenates over PdCu alloys, nitrate reduction over In-promoted Pd nanoparticles, and ethylene dehydroaromatization over Ga-exchanged ZSM-5 zeolites. All of these catalytic systems have in common that catalytic sites with distinct functional requirements are needed to create a working catalyst. Detailed computational studies were carried out for HDO of m -cresol and phenol on Ru-modified TiO 2 surfaces, which allowed us to attribute catalytic activity to the metal/oxide interface. A surprising finding was that heterolytic cleavage of the H-H bond across the Ru/TiO 2 interface was critically important, despite lower barriers for homolytic H 2 activation on Ru metal. The explanation lies in the high barriers for hydrogen spillover from Ru to TiO 2 , which becomes unnecessary in the heterolytic activation pathway. Moreover, we also reported that proton transfer steps between metal and oxide sites are mediated by weakly adsorbed surface water. During attempts to develop and validate a kinetic Monte Carlo (kMC) model for HDO reactions at the Ru/TiO 2 interface, it became clear that lateral interactions are paramount to describe realistic surface chemistry and without these interactions, the reduction and hydroxylation behavior from our simulations was inconsistent with reported experiments. To assess the importance of lateral interactions in popular computational catalyst design strategies relying on the identification of reactivity descriptors, which can be used along with Brønsted–Evans–Polanyi (BEP) and scaling relations as input to a microkinetic model (MKM) to make predictions for activity or selectivity trends, we compared predicted trends with those obtained from descriptor-based kMC models. We critically evaluated the benefits of kMC over MKM in terms of trend predictions and computational cost when using only a small set of input parameters. After confirming that in the absence of lateral interactions the kMC and MKM approaches yield identical trends and mechanistic information, we observed substantial differences between the two kinetic models when lateral interactions were introduced. The mean-field implementation applies coverage corrections directly to the descriptors, causing an artificial overprediction of the activity of strongly binding metals. In contrast, the cluster expansion in kMC implementation can differentiate among the highly active metals but it is very sensitive to the set of included interaction parameters. Considering that computational screening relies on a minimal set of descriptors, for which MKM makes reasonable trend predictions at a ca. three orders of magnitude lower computational cost than kMC, we concluded that the MKM approach does provide an overall better entry point for computational catalyst design. Overall, this project has led to 11 peer-reviewed publications, and their scientific is impact is well illustrated by their combined 702 citations.

08 HYDROGEN↗

Design principles and physical properties of two-dimensional heterostructured borides

Principles of design to create dynamically stable transition metal-, lanthanide-, and actinide-based low-dimensional borides are presented. A charge transfer analysis of donor metal atoms to electron deficient honeycombed B lattices allows to predict complex covalent heterostructures hosting Dirac states. The applicable guidelines are supported with the analysis of phonon spectra computed with first-principles calculations to demonstrate the physical stability of nanometer-thick heterostructures. Similar or dissimilar layered borides can be stacked on top of each other in a layer-by-layer fashion creating compounds that can be fundamentally different from the individual layers, opening a rich playground to explore novel physical properties and new materials. Functionalities such as multiple Dirac states, highly dispersive electronic bands, and decoupled acoustic-optical phonon branches are studied. The combination of appealing electronic properties and physical realization makes of predicted layered borides promising materials to integrate a new generation of two-dimensional materials.

2-dimensional systems↗

Prediction of the effects of thermal stratification on pressure and temperature response of the Apollo supercritical oxygen tank

A semiempirical design-oriented model has been developed for the prediction of the effects of thermal stratification on tank pressure and heater temperature response for the Apollo supercritical oxygen tank. The heat transfer formulation describes laminar free convection at low-g and takes into account the radiation and conduction processes occurring in the tank. The nonequilibrium thermodynamic behavior of the system due to localized heating of the stored fluid is represented by the characteristics of a discrete number of fluid regions and thermal nodes. Solutions to the time dependent variable fluid property problem are obtained through the use of a reference temperature procedure. A criterion which establishes the reference temperature as a function of the fluid density ratio is derived. The analytical results are compared with the flight data.

Chen, I. M.↗

Thoughts on standardization of parameters for image evaluation

Images received for image processing and analysis are obtained from a wide variety of sources and with a wide variety of sensors. Because it is desirable to have image processing algorithms be as universally applicable as possible, they should be designed, where possible, to be insensitive to the parametric variations of the source material. Where this is not possible, these variations must be taken into account. Therefore, it is necessary to consider what parameters may be defined in common across a suite of image types. Objective parameters or measurements of images which, in the proper combinations, may serve as surrogates for real images may be pixel-specific, location dependent, or combinations thereof. Parameters which have proven useful in defining the characteristics of images include the gray scale linearity, granularity of the quantization, spectral content, geometrical fidelity, resolution of the system expressed as either the point spread function or the modulation transfer function, and the spatial frequency content and characteristics of the data itself.

Billingsley, F. C.↗

The Xpress Transfer Protocol (XTP): A tutorial (expanded version)

The Xpress Transfer Protocol (XTP) is a reliable, real-time, light weight transfer layer protocol. Current transport layer protocols such as DoD's Transmission Control Protocol (TCP) and ISO's Transport Protocol (TP) were not designed for the next generation of high speed, interconnected reliable networks such as fiber distributed data interface (FDDI) and the gigabit/second wide area networks. Unlike all previous transport layer protocols, XTP is being designed to be implemented in hardware as a VLSI chip set. By streamlining the protocol, combining the transport and network layers and utilizing the increased speed and parallelization possible with a VLSI implementation, XTP will be able to provide the end-to-end data transmission rates demanded in high speed networks without compromising reliability and functionality. This paper describes the operation of the XTP protocol and in particular, its error, flow and rate control; inter-networking addressing mechanisms; and multicast support features, as defined in the XTP Protocol Definition Revision 3.4.

Sanders, Robert M.↗

Space transfer vehicle concepts and requirements study. Volume 3, book 1: Program cost estimates

The Space Transfer Vehicle (STV) Concepts and Requirements Study cost estimate and program planning analysis is presented. The cost estimating technique used to support STV system, subsystem, and component cost analysis is a mixture of parametric cost estimating and selective cost analogy approaches. The parametric cost analysis is aimed at developing cost-effective aerobrake, crew module, tank module, and lander designs with the parametric cost estimates data. This is accomplished using cost as a design parameter in an iterative process with conceptual design input information. The parametric estimating approach segregates costs by major program life cycle phase (development, production, integration, and launch support). These phases are further broken out into major hardware subsystems, software functions, and tasks according to the STV preliminary program work breakdown structure (WBS). The WBS is defined to a low enough level of detail by the study team to highlight STV system cost drivers. This level of cost visibility provided the basis for cost sensitivity analysis against various design approaches aimed at achieving a cost-effective design. The cost approach, methodology, and rationale are described. A chronological record of the interim review material relating to cost analysis is included along with a brief summary of the study contract tasks accomplished during that period of review and the key conclusions or observations identified that relate to STV program cost estimates. The STV life cycle costs are estimated on the proprietary parametric cost model (PCM) with inputs organized by a project WBS. Preliminary life cycle schedules are also included.

Peffley, Al F.↗

Finite and Boundary Element Modeling of the NASA Langley Aluminum Testbed Cylinder (ATC)

The NASA Langley Aluminum Testbed Cylinder (ATC) was designed to serve as a universal structure for evaluating structural acoustic codes, modeling techniques and optimization methods used in the prediction of aircraft interior noise. Finite element models were developed for the components of the ATC based on the geometric, structural and material properties of the physical test structure. Numerically predicted modal frequencies for the longitudinal stringer, ring frame and dome component models, and six assembled ATC arrangements were in good agreement with experimental modal survey data. Finite element modal analyses were performed for 3 psi and 6 psi internal pressurization conditions. Acoustic cylinder modes for the interior of the ATC were calculated with an acoustic finite element model. Frequency transfer functions between a unit force on the structure and the acoustic response inside the ATC cylinder were measured and were compared with predictions based on a boundary element model. Comparisons between predicted and experimental results are presented and discussed.

Grosveld, Ferdinand W.↗

MEASUREMENT OF Fn 2 /Fp 2 FROM DEEP INELASTIC ELECTRON SCATTERING OFF A=3 MIRROR NUCLEI AT JEFFERSON LAB

This research is part of the Je?erson Lab MARATHON experiment (MeAsurement of the Fn 2 /Fp 2 , d/u RAtios and A = 3 EMC E?ect in Deep Inelastic Electron Scattering Off the Tritium and Helium MirrOr Nuclei). MARATHON is an experiment on electron deep inelastic scattering off the 3H, 3He mirror nuclei. It has extracted, from the measured deep inelastic scattering cross section ratio o? 3H and 3He, the ratio of the neutron to proton inelastic structure functions Fn 2 /Fp 2 . The extraction has taken advantage of the isospin symmetry of the A = 3 mirror nuclei within a novel technique, which avoids the theoretical uncertainties that are present in the SLAC experiments of the 1970s, which used hydrogen and deuterium targets. The experiment was performed using the upgraded 11 GeV beam of the Jefferson Lab electron accelerator, the Hall A Experimental Facility, and a newly designed cryogenic, high-pressure gas target system containing 3H and 3He cells. Electrons scattered o? the gas targets were detected in the two superconducting, high-resolution magnetic spectrometers of Hall A. The cross section data cover the four-momentum transfer squared range 2.0 < Q2 < 14.0 (GeV/c)2, and the Bjorken x scaling variable range 0.19 < x < 0.83. The experiment also measured, for calibration purposes, electron deep inelastic scattering off hydrogen and deuterium at selected kinematics.

Su, Tong↗

Proton-coupled electron transfer across benzimidazole bridges in bioinspired proton wires

Designing molecular platforms for controlling proton and electron movement in artificial photosynthetic systems is crucial to efficient catalysis and solar energy conversion. The transfer of both protons and electrons during a reaction is known as proton-coupled electron transfer (PCET) and is used by nature in myriad ways to provide low overpotential pathways for redox reactions and redox leveling, as well as to generate bioenergetic proton currents. Herein, we describe theoretical and electrochemical studies of a series of bioinspired benzimidazole-phenol (BIP) derivatives and a series of dibenzimidazole-phenol (BI 2 P) analogs with each series bearing the same set of terminal proton-accepting (TPA) groups. The set of TPAs spans more than 6 pK a units. These compounds have been designed to explore the role of the bridging benzimidazole(s) in a one-electron oxidation process coupled to intramolecular proton translocation across either two (the BIP series) or three (the BI 2 P series) acid/base sites. These molecular constructs feature an electrochemically active phenol connected to the TPA group through a benzimidazole-based bridge, which together with the phenol and TPA group form a covalent framework supporting a Grotthuss-type hydrogen-bonded network. Infrared spectroelectrochemistry demonstrates that upon oxidation of the phenol, protons translocate across this well-defined hydrogen-bonded network to a TPA group. The experimental data show the benzimidazole bridges are non-innocent participants in the PCET process in that the addition of each benzimidazole unit lowers the redox potential of the phenoxyl radical/phenol couple by 60 mV, regardless of the nature of the TPA group. Using a series of hypothetical thermodynamic steps, density functional theory calculations correctly predicted the dependence of the redox potential of the phenoxyl radical/phenol couple on the nature of the final protonated species and provided insight into the thermodynamic role of dibenzimidazole units in the PCET process. This information is crucial for developing molecular “dry proton wires” with these moieties, which can transfer protons via a Grotthuss-type mechanism over long distances without the intervention of water molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Simulation Base Investigation of High Latency Space Systems Operations

NASA's human space program has developed considerable experience with near Earth space operations. Although NASA has experience with deep space robotic missions, NASA has little substantive experience with human deep space operations. Even in the Apollo program, the missions lasted only a few weeks and the communication latencies were on the order of seconds. Human missions beyond the relatively close confines of the Earth-Moon system will involve missions with durations measured in months and communications latencies measured in minutes. To minimize crew risk and to maximize mission success, NASA needs to develop a better understanding of the implications of these types of mission durations and communication latencies on vehicle design, mission design and flight controller interaction with the crew. To begin to address these needs, NASA performed a study using a physics-based subsystem simulation to investigate the interactions between spacecraft crew and a ground-based mission control center for vehicle subsystem operations across long communication delays. The simulation, built with a subsystem modeling tool developed at NASA's Johnson Space Center, models the life support system of a Mars transit vehicle. The simulation contains models of the cabin atmosphere and pressure control system, electrical power system, drinking and waste water systems, internal and external thermal control systems, and crew metabolic functions. The simulation has three interfaces: 1) a real-time crew interface that can be use to monitor and control the vehicle subsystems; 2) a mission control center interface with data transport delays up to 15 minutes each way; 3) a real-time simulation test conductor interface that can be use to insert subsystem malfunctions and observe the interactions between the crew, ground, and simulated vehicle. The study was conducted at the 21st NASA Extreme Environment Mission Operations (NEEMO) mission between July 18th and Aug 3rd of year 2016. The NEEMO mission provides ideal conditions for this study with crew in the loop, an active control center, and real-time flow of high latency communications and data. NEEMO crew and ground support will work through procedures including activation of the transit vehicle power system, opening the hatch between the transit vehicle and a Mars ascent vehicle, transferring simulated crewmembers between vehicles, overcoming subsystem malfunctions, sending simulated crewmember on extra-vehicular activities, and other housekeeping activities. This study is enhancing the understanding of high latency operations and the advantages and disadvantages of different communication methods. It is also providing results that will help improve the design of simulation interfaces and inform the design of Mars transit vehicles.

Li, Zu Qun↗

Designing a Propylene-Glycol Coolant Servicer System for Gateway’s Internal Active Thermal Control System

A human spacecraft ATCS—especially one using single-phase coolant loops exposed to cabin atmospheric conditions—requires periodic degassing and refilling to support long-duration missions of 15 to 30 years. During initial fill operations, system maintenance, gas permeation, and quick-disconnect mating or de-mating, small amounts of gas can gradually enter the coolant system over time. This can lead to degraded heat transfer performance, pump cavitation, and potentially pump vapor lock if a significant gas volume accumulates over time. Additionally, system leaks and routine fluid sampling can gradually reduce accumulator volumes to unacceptable levels, requiring periodic refills. In more severe cases, catastrophic changes in fluid composition may necessitate emergency draining, refilling, and degassing to ensure continued system functionality. These risks were identified and mitigated on the ISS ITCS through the development of a dual-membrane degasser ORU and a Fluid Servicer System ORU for coolant refilling. These systems were developed for the fully water-based ISS ITCS Coolant[1]. The Gateway space station, the first permanent human habitat in lunar orbit, uses a propylene-glycol/water coolant mixture, which has significantly different fluid properties compared to pure water. Because microgravity degassing technologies are sensitive to fluid surface tension and viscosity, existing ISS hardware is not suitable for servicing a propylene-glycol-based TCS. Unlike the ISS, the Gateway will operate in a higher-radiation environment and must meet stricter mass constraints due to its location outside of low earth orbit. This Government Furnished Equipment (GFE) flight hardware project aims to develop a lightweight, radiation-resistant Coolant Servicer System (CSS) capable of degassing and refilling Gateway’s propylene-glycol water-based IATCS.

Propylene Glycol Water↗

Designing a Propylene-Glycol Coolant Servicer System for Gateway’s Internal Active Thermal Control System

A human spacecraft ATCS—especially one using single-phase coolant loops exposed to cabin atmospheric conditions—requires periodic degassing and refilling to support long-duration missions of 15 to 30 years. During initial fill operations, system maintenance, gas permeation, and quick-disconnect mating or de-mating, small amounts of gas can gradually enter the coolant system over time. This can lead to degraded heat transfer performance, pump cavitation, and potentially pump vapor lock if a significant gas volume accumulates over time. Additionally, system leaks and routine fluid sampling can gradually reduce accumulator volumes to unacceptable levels, requiring periodic refills. In more severe cases, catastrophic changes in fluid composition may necessitate emergency draining, refilling, and degassing to ensure continued system functionality. These risks were identified and mitigated on the ISS ITCS through the development of a dual-membrane degasser ORU and a Fluid Servicer System ORU for coolant refilling. These systems were developed for the fully water-based ISS ITCS Coolant[1]. The Gateway space station, the first permanent human habitat in lunar orbit, uses a propylene-glycol/water coolant mixture, which has significantly different fluid properties compared to pure water. Because microgravity degassing technologies are sensitive to fluid surface tension and viscosity, existing ISS hardware is not suitable for servicing a propylene-glycol-based TCS. Unlike the ISS, the Gateway will operate in a higher-radiation environment and must meet stricter mass constraints due to its location outside of low earth orbit. This Government Furnished Equipment (GFE) flight hardware project aims to develop a lightweight, radiation-resistant Coolant Servicer System (CSS) capable of degassing and refilling Gateway’s propylene-glycol water-based IATCS.

Propylene Glycol Water↗

Molecular-Level Exploration of the Structure-Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine/C 60 Organic Photovoltaic System

The arrangement of organic molecules at the donor-acceptor interface in an organic photovoltaic (OPV) cell can have a strong effect on the generation of charge carriers and thereby cell performance. In this paper, we report the molecular-level exploration of the ensemble of interfacial donor-acceptor pair geometries and the charge-transfer (CT) rates to which they give rise. Our approach combines molecular-dynamics simulations, electronic structure calculations, machine learning, and rate theory. This approach is applied to the boron subphthalocyanine chloride (donor) and C 60 (acceptor) OPV system. In this work we find that the interface is dominated by a previously unreported donor-acceptor pair edge geometry, which contributes significantly to device performance in a manner that depends on the initial conditions. Quantitative relations between the morphology and CT rates are established, which can be used to advance the design of more efficient OPV devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Impacts of the Additive Manufacturing Process on the Roughness of Engine Scale Vanes and Cooling Channels

Abstract By leveraging the additive manufacturing (AM) platform, development time and costs for turbine component testing can be reduced relative to traditional investment casting. Surface roughness is a key characteristic of the additive manufacturing process that can impact flow, heat transfer, and mechanical integrity of printed components. There are multiple design and build considerations that result in variability in surface roughness, especially when additively fabricating complicated three-dimensional vanes and internal cooling passages. This study characterizes the surface roughness of internal cooling passages, vanes, and flat external surface samples made using additive manufacturing, specifically the direct metal laser sintering process. The samples were manufactured with various wall thicknesses, layer thicknesses, build locations, build directions, and on different AM machines. A combination of computed tomography scanning and optical profilometry was used to evaluate surface roughness levels. The data indicate that the dominant factors in roughness for a given layer thickness are a function of wall thickness, build location, and build direction.

Engineering↗