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Photoelectron spectroscopy and computational investigations of the electronic structures and noncovalent interactions of cyclodextrin-closo-dodecaborate anion complexes x-CD·B12X122- (x = a, ß, y; X = H, F)

We report a joint negative ion photoelectron spectroscopy (NIPES) and computational study on the electronic structures and noncovalent interactions of a series of cyclodextrin-closo-dodecaborate dianion complexes, ?-CD·B12X122- (? = a, ß, ?; X = H, F). The measured vertical / adiabatic detachment energies (VDEs / ADEs) are 1.15/0.93, 3.55/3.20, 3.90/3.60, and 3.85/3.60 eV for B12H122- and its a-, ß-, ?-CD complexes, respectively; while the corresponding values are 1.90/1.70, 4.00/3.60, 4.33/3.95, and 4.30/3.85 eV for the X = F case. These results show that the inclusion of B12X122- into the CD cavities greatly increase the electronic stability of the dianions. The effect of electronic stabilization for ß-CD is roughly the same as for ?-CD, both being considerably stronger than that for a-CD. Density functional theory (DFT) based geometry optimization reveals that B12X122- are inserted into CDs increasingly deeper from a-CD to ?-CD. The calculated VDEs and ADEs agree with the experiments well, particularly, reproducing the electron binding energy (EBE) trends. The molecular orbital analyses indicate that the most loosely bound photodetached electrons origin from the guest B12X122- moieties. In addition to a shift of all signals to larger EBE, significant changes in the signal patterns are observed. At low EBE, this is due to the splitting of highly degenerate B12X122- orbitals, while at high EBE, photodetachment from CD oxygens contributes to the new bands. The guest B12X122- and host CD nocovalent, size-specific interaction based on the independent gradient model (IGM) and energy decomposition analysis (EDA), is dominated by electrostatic interactions. The analysis further unravels unambiguiously the existence of dihydrogen bonding and how it affects the total energy that stabilizes the host-guest complexes of CDs·B12H122- compared to the general hydrogen bonding interaction in CDs·B12F122-. This work clearly exhibits strong influences on the electronic structures of dodecaborates upon clustering with CDs, with both size (a-, ß-, ?-) and molecular (X = H or F) specificities, thus providing critical molecular-level information on the cyclodextrin-closo-dodecaborate interactions of interest to medical applications, e.g. Boron neutron capature therapy. The NIPES experiments done at PNNL were supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Bioscience (X.-B.W.) and was performed at the EMSL, a national scientific user facility sponsored by DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. H.S. and Z.S. acknowledge the funding support of National Natural Science Foundation of China (Nos.11727810, 61720106009 and 21603074), the Science and Technology Commission of Shanghai Municipality (Nos. 19JC1412200), and the Program of Introducing Talents of Discipline to Universities 111 project (B12024). Z. L. thanks the China Scholarship Council (CSC) for financial support. We acknowledge the ECNU Multifunctional Platform for Innovation (001) and HPC Research Computing Team for providing computational and storage resources. J.W. acknowledges support from the Alexander von Humboldt foundation (Feodor Lynen Fellowship and Rückkehrerstipendium), a Freigeist fellowship of the Volkswagenfoundation and Prof. Vladimir A. Azov for helpful discussions.

Li, Zhipeng↗

A Spacebased Ocean Surface Exchange Data Analysis System

Emerging technologies have provided unprecedented opportunities to transform information into knowledge and disseminate them in a much faster, cheaper, and userfriendly mode. We have set up a system to produce and disseminate high level (gridded) ocean surface wind data from the NASA Scatterometer and European Remote Sensing missions. The data system is being expanded to produce real-time gridded ocean surface winds from an improved sensor SeaWinds on the Quikscat Mission. The wind field will be combined with hydrologic parameters from the Tropical Rain Measuring Mission to monitor evolving weather systems and natural hazard in real time. It will form the basis for spacebased Ocean Surface Exchange Data Analysis System (SOSEDAS) which will include the production of ocean surface momentum, heat, and water fluxes needed for interdisciplinary studies of ocean-atmosphere interaction. Various commercial or non-commercial software tools have been compared and selected in terms of their ability in database management, remote data accessing, graphical interface, data quality, storage needs and transfer speed, etc. Issues regarding system security and user authentication, distributed data archiving and accessing, strategy to compress large-volume geophysical and satellite data/image. and increasing transferring speed are being addressed. A simple and easy way to access information and derive knowledge from spacebased data of multiple missions is being provided. The evolving 'knowledge system' will provide relevant infrastructure to address Earth System Science, make inroads in educating an informed populace, and illuminate decision and policy making.

Tang, Wenqing↗

Inferring Collaboration Strategies and Usability from Remote Observations in a Spaceflight Analog Environment

Collecting usability and user evaluations of novel software in spaceflight analog missions is challenging. For one such analog mission, we collected audio recordings of crew members as they completed their assigned self-scheduling task using novel software. Conversation analysis provided insight about collaborative nature of task and potential new evaluation measures.

human computer interaction↗

Interactive Visual Study of Multiple Attributes Learning Model of X-Ray Scattering Images

Existing interactive visualization tools for deep learning are mostly applied to the training, debugging, and refinement of neural network models working on natural images. However, visual analytics tools are lacking for the specific application of x-ray image classification with multiple structural attributes. In this paper, we present an interactive system for domain scientists to visually study the multiple attributes learning models applied to x-ray scattering images. It allows domain scientists to interactively explore this important type of scientific images in embedded spaces that are defined on the model prediction output, the actual labels, and the discovered feature space of neural networks. Users are allowed to flexibly select instance images, their clusters, and compare them regarding the specified visual representation of attributes. The exploration is guided by the manifestation of model performance related to mutual relationships among attributes, which often affect the learning accuracy and effectiveness. The system thus supports domain scientists to improve the training dataset and model, find questionable attributes labels, and identify outlier images or spurious data clusters. Case studies and scientists feedback demonstrate its functionalities and usefulness.

97 MATHEMATICS AND COMPUTING↗

SMART-COM – Scalable Multi-Agent Adaptive Resolution Tools for Collaborative Outage Management

The purpose of this grant was to conduct scientific research and prototype applications to support NPP outage staff in their adaptive decision-making in efficient scheduling and resource allocation while preventing violation of safety technical specifications. The project contributed to scientific knowledge and engineering methods in (1) user interface design, (2) scheduling optimization and risk estimation, and (2) natural language processing that would benefit the nuclear power plants in minimizing schedule overruns and even unexpected shutdowns. The research team conducted site visits at a test reactor facility and an operating nuclear power plant to gather necessary information and inputs for research and development of a software application to support NPP staff in executing their outages. The final software application consisted of three modules. First, the natural language processing module supports interactive processing of technical documentation to build a database for outage staff to query non-permissible actions on system components. This module can alleviate outage staff from reviewing extensive documentation and minimize violation of technical specifications, especially in time-sensitive situations. Second, the schedule optimization module schedules outage activities and compute risk indices that outperform existing software and current practice. This module can reduce completion time of an outage that typically have too many activities for human to optimize based on current practice that does not apply the latest operations research. Finally, the visualization module presents progress and risk information of the overall outage and individual activities, as well as enabling access to the natural language processing and schedule optimization modules. This module can provide outage staff with situation awareness that are necessary to make risk-informed decisions in response to unexpected events during the execution of an outage.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Closed-loop Habitation Air Revitalization Model for Regenerative Life Support Systems

The primary function of any life support system is to keep the crew alive by providing breathable air, potable water, edible food, and for disposal of waste. In a well-balanced or regenerative life support system, the various components are each using what is available and producing what is needed by other components so that there will always be enough chemicals in the form in which they are needed. Humans are not just users, but also one of the participating parts of the system. If a system could continuously recycle the original chemicals, this would make it virtually a Closed-loop Habitation (CH). Some difficulties in trying to create a miniature version of a CH are briefly discussed. In a miniature CH, a minimal structure must be provided and the difference must be made up by artificial parts such as physicochemical systems that perform the conversions that the Earth can achieve naturally. To study the interactions of these parts, a computer model was designed that simulates a miniature CH with emphasis on the air revitalization part. It is called the Closed-loop Habitation Air Revitalization Model (CHARM).

Hart, Maxwell M.↗

Reactive system verification case study: Fault-tolerant transputer communication

A reactive program is one which engages in an ongoing interaction with its environment. A system which is controlled by an embedded reactive program is called a reactive system. Examples of reactive systems are aircraft flight management systems, bank automatic teller machine (ATM) networks, airline reservation systems, and computer operating systems. Reactive systems are often naturally modeled (for logical design purposes) as a composition of autonomous processes which progress concurrently and which communicate to share information and/or to coordinate activities. Formal (i.e., mathematical) frameworks for system verification are tools used to increase the users' confidence that a system design satisfies its specification. A framework for reactive system verification includes formal languages for system modeling and for behavior specification and decision procedures and/or proof-systems for verifying that the system model satisfies the system specifications. Using the Ostroff framework for reactive system verification, an approach to achieving fault-tolerant communication between transputers was shown to be effective. The key components of the design, the decoupler processes, may be viewed as discrete-event-controllers introduced to constrain system behavior such that system specifications are satisfied. The Ostroff framework was also effective. The expressiveness of the modeling language permitted construction of a faithful model of the transputer network. The relevant specifications were readily expressed in the specification language. The set of decision procedures provided was adequate to verify the specifications of interest. The need for improved support for system behavior visualization is emphasized.

Crane, D. Francis↗

COSMIC/NASTRAN-PATRAN Interface

A three dimensional solid modeling and finite element pre and postprocessing program, PATRAN, uses the latest interactive computer graphics technology, provides a visual means to define a finite element model and its environment, and reviews its resultant model behavior. The capabilities provided by the PATRAN-COSMIC/NASTRAN interface are discussed. While the translator capabilities give some indication of the interface quality between the two programs, there are other attributes to be considered. The ideal interface would be a user transparent union of the two programs so that the engineer could move from one program to the other fluently and naturally. Hence, a valid assessment of the interface completeness must consider how close the current capabilities are to the idealized case. An example problem is presented to demonstrate how COSMIC/NASTRAN and PATRAN can be used together to meet the requirements of an actual engineering application.

Libby, D. H.↗

TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations

The encapsulation and commoditization of electronic structure arise naturally as interoperability, and the use of nontraditional compute resources (e.g., new hardware accelerators, cloud computing) remains important for the computational chemistry community. Here, we present TERACHEM CLOUD, a high-performance computing service (HPCS) that offers on-demand electronic structure calculations on both traditional HPC clusters and cloud-based hardware. The framework is designed using off-the-shelf web technologies and containerization to be extremely scalable and portable. Within the HPCS model, users can quickly develop new methods and algorithms in an interactive environment on their laptop while allowing TERACHEM CLOUD to distribute ab initio calculations across all available resources. This approach greatly increases the accessibility of hardware accelerators such as graphics processing units (GPUs) and flexibility for the development of new methods as additional electronic structure packages are integrated into the framework as alternative backends. Cost-performance analysis indicates that traditional nodes are the most cost-effective long-term solution, but commercial cloud providers offer cutting-edge hardware with competitive rates for short-term large-scale calculations. We demonstrate the power of the TERACHEM CLOUD framework by carrying out several showcase calculations, including the generation of 300,000 density functional theory energy and gradient evaluations on medium-sized organic molecules and reproducing 300 fs of nonadiabatic dynamics on the B800-B850 antenna complex in LH2, with the latter demonstration using over 50 Tesla V100 GPUs in a commercial cloud environment in 8 h for approximately $1250.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

GATOR: Requirements capturing of telephony features

We are developing a natural language-based, requirements gathering system called GATOR (for the GATherer Of Requirements). GATOR assists in the development of more accurate and complete specifications of new telephony features. GATOR interacts with a feature designer who describes a new feature, set of features, or capability to be implemented. The system aids this individual in the specification process by asking for clarifications when potential ambiguities are present, by identifying potential conflicts with other existing features, and by presenting its understanding of the feature to the designer. Through user interaction with a model of the existing telephony feature set, GATOR constructs a formal representation of the new, 'to be implemented' feature. Ultimately GATOR will produce a requirements document and will maintain an internal representation of this feature to aid in future design and specification. This paper consists of three sections that describe (1) the structure of GATOR, (2) POND, GATOR's internal knowledge representation language, and (3) current research issues.

Dankel, Douglas D., II↗

Instructable autonomous agents

In contrast to current intelligent systems, which must be laboriously programmed for each task they are meant to perform, instructable agents can be taught new tasks and associated knowledge. This thesis presents a general theory of learning from tutorial instruction and its use to produce an instructable agent. Tutorial instruction is a particularly powerful form of instruction, because it allows the instructor to communicate whatever kind of knowledge a student needs at whatever point it is needed. To exploit this broad flexibility, however, a tutorable agent must support a full range of interaction with its instructor to learn a full range of knowledge. Thus, unlike most machine learning tasks, which target deep learning of a single kind of knowledge from a single kind of input, tutorability requires a breadth of learning from a broad range of instructional interactions. The theory of learning from tutorial instruction presented here has two parts. First, a computational model of an intelligent agent, the problem space computational model, indicates the types of knowledge that determine an agent's performance, and thus, that should be acquirable via instruction. Second, a learning technique, called situated explanation specifies how the agent learns general knowledge from instruction. The theory is embodied by an implemented agent, Instructo-Soar, built within the Soar architecture. Instructo-Soar is able to learn hierarchies of completely new tasks, to extend task knowledge to apply in new situations, and in fact to acquire every type of knowledge it uses during task performance - control knowledge, knowledge of operators' effects, state inferences, etc. - from interactive natural language instructions. This variety of learning occurs by applying the situated explanation technique to a variety of instructional interactions involving a variety of types of instructions (commands, statements, conditionals, etc.). By taking seriously the requirements of flexible tutorial instruction, Instructo-Soar demonstrates a breadth of interaction and learning capabilities that goes beyond previous instructable systems, such as learning apprentice systems. Instructo-Soar's techniques could form the basis for future 'instructable technologies' that come equipped with basic capabilities, and can be taught by novice users to perform any number of desired tasks.

Huffman, Scott Bradley↗

Enhancements to the GRIDGEN structured grid generation system for internal and external flow applications

GRIDGEN is a government domain software package for interactive generation of multiple block grids around general configurations. Though it has been freely available since 1989, it has not been widely embraced by the internal flow community due to a misconception that it was designed for external flow use only. In reality GRIDGEN has always worked for internal flow applications, and GRIDGEN ongoing enhancements are increasing the quality of and efficiency with which grids for external and internal flow problems may be constructed. The software consists of four codes used to perform the four steps of the grid generation process. GRIDBLOCK is first used to decompose the flow domain into a collection of component blocks and then to establish interblock connections and flow solver boundary conditions. GRIDGEN2D is then used to generate surface grids on the outer shell of each component block. GRIDGEN3D generates grid points on the interior of each block, and finally GRIDVUE3D is used to inspect the resulting multiple block grid. Three of these codes (GRIDBLOCK, GRIDGEN2D, and GRIDVUE3D) are highly interactive and graphical in nature, and currently run on Silicon Graphics, Inc., and IBM RS/6000 workstations. The lone batch code (GRIDGEN3D) may be run on any of several Unix based platforms. Surface grid generation in GRIDGEN2D is being improved with the addition of higher order surface definitions (NURBS and parametric surfaces input in IGES format and bicubic surfaces input in PATRAN Neutral File format) and double precision mathematics. In addition, two types of automation have been added to GRIDGEN2D that reduce the learning curve slope for new users and eliminate work for experienced users. Volume grid generation using GRIDGEN3D has been improved via the addition of an advanced hybrid control function formulation that provides both orthogonality and clustering control at the block faces and clustering control on the block interior.

Steinbrenner, John P.↗

Small Satellites for NASA Earth Science

NASA’s Earth Science Division (ESD) seeks to develop a scientific understanding of Earth and its response to natural and human-induced changes. Earth is a system comprised of diverse components interacting in complex ways. Understanding Earth’s atmosphere, surface and interior, oceans and surface water, ice and snow, and life as a single connected system is necessary in order to improve our predictions of climate, weather, and natural hazards. The ESD’s Flight Program consists of a coordinated series of satellite and airborne systems providing long and short-term, global and regional observations. In addition, the Flight Program provides infrastructure for operating these missions, processing their scientific data, and distributing them on a free and open basis to researchers, operational users, and the public. The Flight Program currently has 24 operating Earth observing space missions and instruments. There are 18 more missions and instruments planned for launch over the next five years. These comprise missions recommended by the National Academies 2017 Earth Science Decadal Survey, missions and selected instruments to ensure availability of key climate data sets, operational missions to sustain the land imaging provided by the Landsat system, and small-sized competitively selected orbital and instrument missions of opportunity belonging to the Earth Venture (EV) program. The Earth Science Decadal Survey, released in early 2018, recommended four new Flight Program elements in addition to the above activities that comprise the Program of Record (POR). Small satellites (~500 kg or less) are essential components of these activities. Presently, there is an increasing use of micro and nanosatellites (or CubeSats) in constellations to support NASA ESD’s scientific objectives. These include the Cyclone Global Navigation Satellite System (CYGNSS) for observing tropical cyclone intensification and genesis factors, the Timed-Resolved Observations of Precipitation structure and storm Intensity with a Constellation of Smallsats (TROPICS) mission, and the Polar Radiant Energy in the Far InfraRed Experiment (PREFIRE) CubeSat mission. ESD small satellite initiatives like the Small Satellite Constellation Data Buy and Venture Class Launch Services (VCLS) are also underway. The Earth Science Technology Office’s (ESTO) In-Space Validation of Earth Science Technologies (InVEST) and the Venture Technology program elements have launched seven 3U and 6U CubeSat missions to validate advanced instruments and related technologies. An equivalent number of InVEST and other technology demonstration CubeSats are being prepared for launch in the next year. An overview of plans and current status including topics related to small satellite enabling activities will be presented.

Neeck, Steven P.↗

Design and Analysis of Shape Memory Spring Tires for Martian and Lunar Rover Vehicles

Shape memory alloys (SMAs) have played an important role in various innovative engineering and medical applications, such as aerospace actuators, vibration damping devices, and coronary stents. In applications, shape memory alloys are commonly utilized in two fundamentally different ways: (i) making use of the superelasticity/ pseudoelasticity (SE/PE) phenomena, as in applications in biomedical engineering, and (ii) taking advantages of the shape memory effect (SME), as is used for actuators. Their ability to act in such vastly different capacities is mainly due to their unique capability to recover large amounts of deformation produced by either applied stresses or temperature changes. One recent emerging application in use of SMAs has been in the area of non-pneumatic tire designs for Martian or Lunar roving vehicles. These vehicles require tires that are capable of traversing rugged terrain while withstanding extreme temperatures and atmospheric conditions. Inspired by the flexible wire mesh tires used on three Lunar Roving Vehicle (LRV) missions to the Moon on Apollo 15, 16, and 17, a new compliant tire technology was developed by the NASA Glenn Research Center (GRC) and Goodyear Tire & Rubber, known as the Spring Tire. The Spring Tire consists of several hundred coiled springs woven into a flexible mesh and formed into the shape of a tire. Like the LRV wire mesh tires, the original Spring Tires were made from spring steel and were prone to permanent deformation when undergoing high localized loads. Later, a new iteration of this technology was invented, known as the ‘Superelastic Tire’. This new technology incorporated the use of superelastic SMA springs, which could effectively undergo approximately 30 times more reversible deformation than the steel spring. It also provided even greater durability and allowed for more flexibility in design, such as the use of other structural forms to reduce mass or increase load carrying capacity. Because of the unique nature of both the SMA material and the complex interactions between the springs, designing Spring Tires for a specific application requires extensive effort. Historically, design decisions have relied on full-scale empirical testing; however, this is very expensive and time consuming, especially when multiple iterations are needed. Therefore, developing a large-scale, robust, and predictive numerical model entailing complex spring interactions and the shape memory material behavior within a tire construct is the first essential step towards a successful design program. The current work focuses on implementation of the user-defined Shape Memory Alloy (SMA) model, otherwise known as SMA-GVIPs, in the Finite Element analysis (FEA) program ABAQUS for large-scale simulations of the GRC-developed Spring Tires made of SMA. The novelty of this work lies in the thorough, detail-oriented, and computationally efficient finite element analysis of full-scale SMA tires. A well-thought material characterization plan followed by model validation and a systemic sensitivity study on SMA tires has never been reported in the previous literature. The main objective of this study is to help the team improve and optimize the structural design of the SMA tires through in-depth numerical analysis and sensitivity studies. Various design variables (wire diameter, coil diameter, pitch, bead angle, and number of springs) were varied to study their influence on the global load-displacement response of the tire construct. A detailed investigation of the three-dimensional stress states was also carried out to enhance our understanding of the local changes as the tire goes through global deformation. It was concluded that a robust numerical model with a good predictive capability, together with a thoughtfully crafted sensitivity study can result in improved design iterations required to reach a desired tire performance while, significantly reducing manufacturing, labor and testing expenses. A summary of the Finite Element (FE) model construction will be presented together with a description of the user-defined SMA model, characterization process, experimental results, model validation, and numerical sensitivity study results.

shape memory alloys↗

Time-domain finite elements in optimal control with application to launch-vehicle guidance

A time-domain finite element method is developed for optimal control problems. The theory derived is general enough to handle a large class of problems including optimal control problems that are continuous in the states and controls, problems with discontinuities in the states and/or system equations, problems with control inequality constraints, problems with state inequality constraints, or problems involving any combination of the above. The theory is developed in such a way that no numerical quadrature is necessary regardless of the degree of nonlinearity in the equations. Also, the same shape functions may be employed for every problem because all strong boundary conditions are transformed into natural or weak boundary conditions. In addition, the resulting nonlinear algebraic equations are very sparse. Use of sparse matrix solvers allows for the rapid and accurate solution of very difficult optimization problems. The formulation is applied to launch-vehicle trajectory optimization problems, and results show that real-time optimal guidance is realizable with this method. Finally, a general problem solving environment is created for solving a large class of optimal control problems. The algorithm uses both FORTRAN and a symbolic computation program to solve problems with a minimum of user interaction. The use of symbolic computation eliminates the need for user-written subroutines which greatly reduces the setup time for solving problems.

Bless, Robert R.↗

ChemoGraph: Interactive Visual Exploration of the Chemical Space

Exploratory analysis of the chemical space is an important task in the field of cheminformatics. For example, in drug discovery research, chemists investigate sets of thousands of chemical compounds in order to identify novel yet structurally similar synthetic compounds to replace natural products. Manually exploring the chemical space inhabited by all possible molecules and chemical compounds is impractical, and therefore presents a challenge. To fill this gap, we present ChemoGraph, a novel visual analytics technique for interactively exploring related chemicals. In ChemoGraph, we formalize a chemical space as a hypergraph and apply novel machine learning models to compute related chemical compounds. It uses a database to find related compounds from a known space and a machine learning model to generate new ones, which helps enlarge the known space. Moreover, ChemoGraph highlights interactive features that support users in viewing, comparing, and organizing computationally identified related chemicals. With a drug discovery usage scenario and initial expert feedback from a case study, we demonstrate the usefulness of ChemoGraph.

chemical space exploration↗

EnviroNET

EnviroNET is a service/facility that provides users with on-line, dial-up technical information concerning environmental conditions likely to be encountered by instruments and experimental arrangements carried aboard spacecraft. EnviroNET incorporates at present a combination of expository text and numerical tables amounting to about two million characters (bytes), plus FORTRAN programs that model the space environment. The topics covered are presented in viewgraph form and include the following: advantages of EnviroNET; thermal and humidity; vibration and acoustics; electromagnetic interference; loads and low frequency dynamics; microbial and toxic contaminants; molecular contamination; natural environment; orbiter motion; particulate environment; surface interactions; spacecraft anomalies; and interactive graphics facility.

Vansant, Tim↗

Real time simulation using position sensing

An interactive exercise system including exercise equipment having a resistance system, a speed sensor, a controller that varies the resistance setting of the exercise equipment, and a playback device for playing pre-recorded video and audio. The controller, operating in conjunction with speed information from the speed sensor and terrain information from media table files, dynamically varies the resistance setting of the exercise equipment in order to simulate varying degrees of difficulty while the playback device concurrently plays back the video and audio to create the simulation that the user is exercising in a natural setting such as a real-world exercise course.

Studor, George F.↗