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DOE OSTI2021

High-throughput virtual laboratory for drug discovery using massive datasets

Time-to-solution for structure-based screening of massive chemical databases for COVID-19 drug discovery has been decreased by an order of magnitude, and a virtual laboratory has been deployed at scale on up to 27,612 GPUs on the Summit supercomputer, allowing an average molecular docking of 19,028 compounds per second. Over one billion compounds were docked to two SARS-CoV-2 protein structures with full optimization of ligand position and 20 poses per docking, each in under 24 hours. GPU acceleration and high-throughput optimizations of the docking program produced 350× mean speedup over the CPU version (50× speedup per node). GPU acceleration of both feature calculation for machine-learning based scoring and distributed database queries reduced processing of the 2.4 TB output by orders of magnitude. The resulting 50× speedup for the full pipeline reduces an initial 43 day runtime to 21 hours per protein for providing high-scoring compounds to experimental collaborators for validation assays.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Advances in the Recovery of Uranium from Seawater: Studies Under Real Ocean Conditions

The objective of this project was to move the testing of uranium adsorbents from the laboratory to the field. We were successfully able to test fibers in both a flume and ocean environment under varying conditions to quantify the adsorptive properties and uranium uptake of adsorbents under coastal ocean conditions. Through this testing we have identified numerous challenges to be overcome prior to large-scale deployment of these fibers This project began in Phase I with laboratory experiments examining the effects of flow rates and water filtration on the absorption of uranium to fibers in flowthrough columns. In this experiment we found that fibers adsorb most efficiently at a flow rate of 250 ml/min, on a per liter basis. However faster flow rates increase exposure volume and allowed for slightly greater total U absorption. Therefore a balance between current speeds that are too fast and potentially break down fibers and those that are slower will be important to consider, alongside bio-fouling and exposure time, when deciding which current regimes are best to place fibers in the ocean. Phase II examined biofouling, comparing exposure of fibers in filtered flume water to that in a coastal ocean environment. Results from the dock and flume parallel experiment indicate a strong effect of biofouling on the capacity of the adsorbent fibers to adsorb uranium towards the very end of the experiment. Dock and flume samples showed comparable adsorption rates with the flume maximum achieved at day 49 with an adsorbance of 3.4 g U/kg-ads while the dock maximum was reached at day 42 with an adsorbance of 2.7 g U/kg-ads. Biofouling mitigation techniques were also examined. A comparison of 5 m and 12 m samples showed less growth at 12 meters where there is less light as well as less growth on the copper cages, which are toxic to many marine organisms. Overall despite biofouling, particles and other elements present, the fibers adsorbed uranium up to 2.7 g U/kg-ads in our open water dock experiments. This is lower than the maximum achieved in the flume of 3.4 g U/kg-ads and much lower than rates observed with synthetic seawater in laboratory experiments. Phase III involved two parts: working at Woods Hole Oceanographic Institution (WHOI) we examined the feasibility of reusing fibers after ocean deployment. Fiber reuse is an important consideration for operational costs associated with deployment. At present our data implies that reuse after open ocean exposure may not be significantly more effective than a single long deployment of fibers. The second part of Phase III involved collaboration with A. Slocum and M. Haji at MIT to examine the effects of various enclosures for fibers. This also involved testing a rotating system, designed to be deployed as part of an offshore wind turbine.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

NASA NTRS1976

Mission description

The Apollo Soyuz mission was the first manned space flight conducted jointly by two nations. The United States and the U.S.S.R. achieved a substantial degree of success in: (1) obtaining flight experience for rendezvous and docking of manned spacecraft and developing a docking system that would be suitable for use as a standard international system, (2) demonstrating in-flight intervehicular crew transfer, and (3) conducting a series of science and applications experiments. The Apollo and Soyuz spacecraft, with minor exceptions, were similar to those flown on previous missions, but a new Apollo module, the docking module, was built specifically for this mission. The mission started with the Soyuz launch on July 15, 1975, followed by the Apollo launch on the same day. Docking of the two spacecraft occurred on July 17, and joint operations were conducted for 2 days. Both spacecraft landed safely and on schedule; the Soyuz landing in the U.S.S.R. occurred on July 21, and the Apollo landing near Hawaii occurred on July 24. Twenty-eight science experiments were performed during the mission.

Hardee, S. N.↗

NASA NTRS1977

Recovery of spinning satellites

The behavior of a space tug and a spinning satellite in a coupled configuration was simulated and analyzed. A docking concept was developed to investigate the requirements pertaining to the design of a docking interface. Sensing techniques and control requirements for the chase vehicle were studied to assess the feasibility of an automatic docking. The effects of nutation dampers and liquid propellant slosh motion upon the docking transient were investigated.

Coppey, J. M.↗

NASA NTRS1985

Space station dynamic modeling, disturbance accommodation, and adaptive control

Dynamic models for two space station configurations were derived. Space shuttle docking disturbances and their effects on the station and solar panels are quantified. It is shown that hard shuttle docking can cause solar panel buckling. Soft docking and berthing can substantially reduce structural loads at the expense of large shuttle and station attitude excursions. It is found predocking shuttle momentum reduction is necessary to achieve safe and routine operations. A direct model reference adaptive control is synthesized and evaluated for the station model parameter errors and plant dynamics truncations. The rigid body and the flexible modes are treated. It is shown that convergence of the adaptive algorithm can be achieved in 100 seconds with reasonable performance even during shuttle hard docking operations in which station mass and inertia are instantaneously changed by more than 100%.

Wang, S. J.↗

NASA NTRS1990

Project EGRESS: Earthbound Guaranteed Reentry from Space Station. the Design of an Assured Crew Recovery Vehicle for the Space Station

Unlike previously designed space-based working environments, the shuttle orbiter servicing the space station will not remain docked the entire time the station is occupied. While an Apollo capsule was permanently available on Skylab, plans for Space Station Freedom call for a shuttle orbiter to be docked at the space station for no more than two weeks four times each year. Consideration of crew safety inspired the design of an Assured Crew Recovery Vehicle (ACRV). A conceptual design of an ACRV was developed. The system allows the escape of one or more crew members from Space Station Freedom in case of emergency. The design of the vehicle addresses propulsion, orbital operations, reentry, landing and recovery, power and communication, and life support. In light of recent modifications in space station design, Project EGRESS (Earthbound Guaranteed ReEntry from Space Station) pays particular attention to its impact on space station operations, interfaces and docking facilities, and maintenance needs. A water-landing medium-lift vehicle was found to best satisfy project goals of simplicity and cost efficiency without sacrificing safety and reliability requirements. One or more seriously injured crew members could be returned to an earth-based health facility with minimal pilot involvement. Since the craft is capable of returning up to five crew members, two such permanently docked vehicles would allow a full evacuation of the space station. The craft could be constructed entirely with available 1990 technology, and launched aboard a shuttle orbiter.

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NASA NTRS1991

Manned versus unmanned rendezvous and capture

Rendezvous and capture (docking) operations may be performed either automatically or under manual control. In cases where humans are far from the mission site, or high-bandwidth communications lines are not in place, automation is the only option. Such might be the case with unmanned missions to the moon or Mars that involve orbital docking or cargo transfer. In crewed situations where sensors, computation capabilities, and other necessary instrumentation are unavailable, manual control is the only alternative. Power, mass, cost, or other restrictions may limit the availability of the machinery required for an automated rendezvous and capture. The only occasions for which there is a choice about whether to use automated or manual control are those where the vehicle(s) have both the crew and instrumentation necessary to perform the mission either way. The following discussion will focus on the final approach or capture (docking) maneuver. The maneuvers required for long-range rendezvous operations are calculated by computers. It is almost irrelevant whether it is an astronaut, watching a count-down timer who pushes the button firing the thruster or whether the computer keeps track of the time and fires with the astronaut monitoring. The actual manual workload associated with a mission that may take as long as hours or days to perform is small. The workload per unit time increases tremendously during the final approach (docking) phase and this is where the issue of manual versus automatic is more important.

Brody, Adam R.↗

NASA NTRS1991

Controls of interaction dynamics of orbital assembly

Building structures and spacecraft in orbit will require technologies for positioning, docking/berthing, and joining orbital structures. A fundamental problem underlying the operation of docking and berthing is that of controlling the contact dynamics of mechanical structures actuated by active mechanisms such as robotic devices. Control systems must be designed to control these active mechanisms so that both the free space motions and contact motions are stable and satisfy specifications on position accuracy and bounds on contact forces. For the large orbital structures of the future, the problem of interactive dynamics and control is fundamentally different in several ways than it was for spacecraft docking in the past. First, future space structures must be treated as flexible structures - the operations of docking, berthing, and assembly will need to respect the vibrations of the structures. Second, the assembly of these structures will require multiple-point contact, rather than the essentially single-point positioning of conventional spacecraft docking. Third, some assembly operations require the subassemblies to be brought and held in contact so that successful joining can be accomplished. A preliminary study of contact stability and compliance control design has resulted in the development of an analytical method and a design method to analyze stability. The analytical method analyzes the problem of stability when an actively-controlled structure contacts a passive structure. This method makes it possible to accurately estimate the stiffness of the passive structures with which the contact motion will become unstable. The analytic results suggest that passivity is neither achievable in practice, nor necessary as a design concept. A contact control system need only be passive up to a certain frequency; beyond that frequency the system can be stabilized with sufficiently small gains. With this concept the Center developed a design methodology for achieving desired compliant contact motions. This design method is based on H-infinity norm optimization, which makes it possible to consider both driving point mechanical impedance and systems robustness to modeling uncertainty. A laboratory facility was set up to verify experimentally the analytical and design theory.

Su, Renjeng↗

NASA NTRS1996

STS-76 Flight Day 3

On this third day of the STS-76 mission, the flight crew, Cmdr Kevin P. Chilton, Pilot Richard A. Searfoss, and Mission Specialists Shannon W. Lucid, Linda M. Godwin, and Ronald M. Sega, are shown performing the docking maneuvers for the Mir Space Station and the Atlantis in-orbit rendezvous. The Atlantis crew is shown greeting the Mir cosmonaut crew, Cmdr. Yuri Onufrienko and Flight Engineer Yuri Usachev. The docking procedure is shown from both outside and inside the Atlantis. An interview with Mission Control is shown from inside Mir with both crews present. There is footage of the Mir, both docked with Atlantis and free flying. Not shown is the EVA by Clifford and Godwin to attach several experimental packages to the exterior of the Mir docking module, although their packing preparation is shown.

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NASA NTRS1996

STS-79 Flight Day 4

On this fourth day of the STS-79 mission, the flight crew, Cmdr. William F. Readdy, Pilot Terrence W. Wilcutt, Mission Specialists, Thomas D. Akers, John Blaha, Jay Apt, and Carl E. Walz, are seen docking with the Mir Space Station. After two hours of pressure and leak checks, the hatches between the two spacecraft is then opened. The two crews are seen greeting one another to begin five days of joint operations. The rendezvous and docking went flawlessly as Readdy flew the orbiter manually through the final 2,000 feet. Docking occurred within seconds of the pre-planned time and flight controllers reported that only slight oscillations were felt through the Orbiter Docking System as the two spacecraft locked together. Within hours of the hatch opening, crew members John Blaha and Shannon Lucid formally swapped places before going to bed with Blaha becoming a member of the Mir-22 crew and Lucid joining the STS-79 crew to wrap up 179 days as a member of the Mir station. Blaha joins Mir 22 Commander Valery Korzun and Flight Engineer Alexander Kaleri on Mir for the next four months. Soon after the crew members completed their welcoming ceremony, they went to work, hauling bags of water and other supplies from the Shuttle's Spacehab module into the Mir. More than 4000 pounds of equipment and logistical supplies will be transferred to the Mir before Atlantis undocks from the space station.

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NASA NTRS1996

STS-74 Space Shuttle Mission Report

The STS-74 Space Shuttle Program Mission Report summarizes the Payload activities as well as the Orbiter, External Tank (ET), Solid Rocket Booster (SRB), Reusable Solid Rocket Motor (RSRM), and the Space Shuttle main engine (SSME) systems performance during the seventy-third flight of the Space Shuttle Program, the forty-eighth flight since the return-to-flight, and the fifteenth flight of the Orbiter Atlantis (OV-104). In addition to the Orbiter, the flight vehicle consisted of an ET that was designated ET-74; three Phase 11 SSME's that were designated as serial numbers 2012, 2026, and 2032 in positions 1, 2, and 3, respectively; and two SRB's that were designated BI-076. The RSRM's, designated RSRM-51, were installed in each SRB and the individual RSRM's were designated as 360TO51 A for the left SRB, and 360TO51 B for the right SRB. The primary objectives of this flight were to rendezvous and dock with the Mir Space Station and perform life sciences investigations. The Russian Docking Module (DM) was berthed onto the Orbiter Docking System (ODS) using the Remote Manipulator System (RMS), and the Orbiter docked to the Mir with the DM. When separating from the Mir, the Orbiter undocked, leaving the DM attached to the Mir. The two solar arrays, mounted on the DM, were delivered for future Russian installation to the Mir. The secondary objectives of the flight were to perform the operations necessary to fulfill the requirements of the GLO experiment (GLO-4)/Photogrammetric Appendage Structural Dynamics Experiment Payload (PASDE) (GPP), the IMAX Cargo Bay Camera (ICBC), and the Shuttle Amateur Radio Experiment-2 (SAREX-2). Appendix A lists the sources of data, both formal and informal, that were used to prepare this report. Appendix B provides the definition of acronyms and abbreviations used throughout the report. All times during the flight are given in Greenwich mean time (GMT)) and mission elapsed time (MET).

Fricke, Robert W., Jr.↗

NASA NTRS1997

STS-81 Flight Day 4

On this fourth day of the STS-81 mission, the flight crew, Cmdr. Michael A. Baker, Pilot Brent W. Jett, Mission Specialists, John M. Grunsfeld, Marsha S. Ivins, Peter J.K. Wisoff, and Jerry M. Linenger, prepare for the fifth linkup of the Space Shuttle and the Mir Space Station. The Atlantis docks with Mir at a point 210 nautical miles above the Earth southeast of Moscow, culminating a three-day rendezvous. Two hours after docking, the hatches between Atlantis and Mir are opened and Baker and Mir 22 Commander Valery Korzun share a hug to mark the start of five days of joint operations between the two crews. After an informal welcoming ceremony in the Mir's core module, the STS-81 crewmembers receive a station safety briefing. Linenger becomes the fourth American to occupy a position on the Russian Space Station following the docking of Atlantis to the outpost. During the docked phase of the mission, the two crews transfer nearly three tons of food, water and supplies to Mir.

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NASA NTRS1998

International Space Station General Resource Reel

The construction and evolution of the International Space Station (ISS) is seen through various clips. Live footage shows the following: (1) the Zarya Module under construction and during launch preparations; (2) the Unity Module under construction, during launch preparations, and being lowered into the payload canister; (3) STS-88 Mission Specialists Jerry Ross and Jim Newman during training for their spacewalks, including activities in the Neutral Buoyancy Laboratory (NBL); (4) Zarya and Unity docking to the Service Module; (5) the Expedition 1 crew (William Shepherd, Yuri Gidzenko, and Sergei Krikalev) during emergency escape training in the Black Sea and during water survival training at Johnson Space Center; (6) the X-38 Crew Return Vehicle Drop Test; and (7) the US Destiny Laboratory Module, Pressurized Mating Adapter (PMA), Service Module, Italian Multi-Purpose Logistics Module, US Airlock, and US Habitation Module under construction. Computerized animations show the following: (1) an ISS fly-around; (2) the STS-88 Space Shuttle as it docks with Zarya and attaches Zarya to the Unity Module; (3) the Space Shuttle as it docks with ISS and installs the Z1 truss segment and PMA; (4) the Soyuz spacecraft as it docks with ISS; (5) interior and exterior views of the Columbus Attached Pressurized Module; and (6) a Transhab animation showing the interior and exterior and marking the components.

Source record↗

NASA NTRS1998

ISS General Resource Reel

This video is a collection of computer animations and live footage showing the construction and assembly of the International Space Station (ISS). Computer animations show the following: (1) ISS fly around; (2) ISS over a sunrise seen from space; (3) the launch of the Zarya Control Module; (4) a Proton rocket launch; (5) the Space Shuttle docking with Zarya and attaching Zarya to the Unity Node; (6) the docking of the Service Module, Zarya, and Unity to Soyuz; (7) the Space Shuttle docking to ISS and installing the Z1 Truss segment and the Pressurized Mating Adapter (PMA); (8) Soyuz docking to the ISS; (9) the Transhab components; and (10) a complete ISS assembly. Live footage shows the construction of Zarya, the Proton rocket, Unity Node, PMA, Service Module, US Laboratory, Italian Multipurpose Logistics Module, US Airlock, and the US Habitation Module. STS-88 Mission Specialists Jerry Ross and James Newman are seen training in the Neutral Buoyancy Laboratory (NBL). The Expedition 1 crewmembers, William Shepherd, Yuri Gidzenko, and Sergei Krikalev, are shown training in the Black Sea and at Johnson Space Flight Center for water survival.

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NASA NTRS2004

Automated Rendezvous and Capture System Development and Simulation for NASA

The United States does not have an Automated Rendezvous and Capture Docking (AR&C) capability and is reliant on manned control for rendezvous and docking of orbiting spacecraft. T h i s reliance on the labor intensive manned interface for control of rendezvous and docking vehicles has a significant impact on the cost of the operation of the International Space Station (ISS) and precludes the use of any U.S. expendable launch capabilities for Space Station resupply. The Marshall Space Flight Center (MSFC) has conducted pioneering research in the development of an automated rendezvous and capture (or docking) (AR&C) system for U.S. space vehicles. This A M C system was tested extensively using hardware-in-the-loop simulations in the Flight Robotics Laboratory, and a rendezvous sensor, the Video Guidance Sensor was developed and successfully flown on the Space Shuttle on flights STS-87 and STS-95, proving the concept of a video- based sensor. Further developments in sensor technology and vehicle and target configuration have lead to continued improvements and changes in AR&C system development and simulation. A new Advanced Video Guidance Sensor (AVGS) with target will be utilized as the primary navigation sensor on the Demonstration of Autonomous Rendezvous Technologies (DART) flight experiment in 2004. Realtime closed-loop simulations will be performed to validate the improved AR&C systems prior to flight.

Roe, Fred D.↗

NASA NTRS2008

Adhesion of Silicone Elastomer Seals for NASA's Crew Exploration Vehicle

Silicone rubber seals are being considered for a number of interfaces on NASA's Crew Exploration Vehicle (CEV). Some of these joints include the docking system, hatches, and heat shield-to-back shell interface. A large diameter molded silicone seal is being developed for the Low Impact Docking System (LIDS) that forms an effective seal between the CEV and International Space Station (ISS) and other future Constellation Program spacecraft. Seals between the heat shield and back shell prevent high temperature reentry gases from leaking into the interface. Silicone rubber seals being considered for these locations have inherent adhesive tendencies that would result in excessive forces required to separate the joints if left unchecked. This paper summarizes adhesion assessments for both as-received and adhesion-mitigated seals for the docking system and the heat shield interface location. Three silicone elastomers were examined: Parker Hannifin S0899-50 and S0383-70 compounds, and Esterline ELA-SA-401 compound. For the docking system application various levels of exposure to atomic oxygen (AO) were evaluated. Moderate AO treatments did not lower the adhesive properties of S0899-50 sufficiently. However, AO pretreatments of approximately 10(exp 20) atoms/sq cm did lower the adhesion of S0383-70 and ELA-SA-401 to acceptable levels. For the heat shield-to-back shell interface application, a fabric covering was also considered. Molding Nomex fabric into the heat shield pressure seal appreciably reduced seal adhesion for the heat shield-to-back shell interface application.

deGroh, Henry C., III↗

NASA NTRS2009

Node 3 Relocation Environmental Control and Life Support System Modification Kit Verification and Updated Status

Node 1 (Unity) flew to International Space Station (ISS) on Flight 2A. Node 1 was the first module of the United States On-Orbit Segment (USOS) launched to ISS. The Node 1 ISS Environmental Control and Life Support (ECLS) design featured limited ECLS capability. The main purpose of Node 1 was to provide internal storage by providing four stowage rack locations within the module and to allow docking of multiple modules and a truss segment to it. The ECLS subsystems inside Node 1 were routed through the element prior to launch to allow for easy integration of the attached future elements, particularly the Habitation Module which was planned to be located at the nadir docking port of Node 1. After Node 1 was on-orbit, the Program decided not to launch the Habitation Module and instead, to replace it with Node 3 (Tranquility). In 2007, the Program became concerned with a potential Russian docking port approach issue for the Russian FGB nadir docking port after Node 3 is attached to Node 1. To solve this concern the Program decided to relocate Node 3 from Node 1 nadir to Node 1 port. To support the movement of Node 3 the Program decided to build a modification kit for Node 1, an on-orbit feedthrough leak test device, and new vestibule jumpers to support the ECLS part of the relocation. This paper provides a design overview of the modification kit, a summary of the Node 1 ECLS re-verification to support the Node 3 relocation from Node 1 nadir to Node 1 port, and a status of the ECLS modification kit installation into Node 1.

Williams, David E.↗

NASA NTRS2010

Node 3 Relocation Environmental Control and Life Support System Modification Kit Verification and Updated Status

Node 1 (Unity) flew to International Space Station (ISS) on Flight 2A. Node 1 was the first module of the United States On-Orbit Segment (USOS) launched to ISS. The Node 1 ISS Environmental Control and Life Support (ECLS) design featured limited ECLS capability. The main purpose of Node 1 was to provide internal storage by providing four stowage rack locations within the module and to allow docking of multiple modules and a truss segment to it. The ECLS subsystems inside Node 1 were routed through the element prior to launch to allow for easy integration of the attached future elements, particularly the Habitation Module which was planned to be located at the nadir docking port of Node 1. After Node I was on-orbit, the Program decided not to launch the Habitation Module and instead, to replace it with Node 3 (Tranquility). In 2007, the Program became concerned with a potential Russian docking port approach issue for the Russian FGB nadir docking port after Node 3 is attached to Node 1. To solve this concern the Program decided to relocate Node 3 from Node I nadir to Node 1 port. To support the movement of Node 3 the Program decided to build a modification kit for Node 1, an on-orbit feedthrough leak test device, and new vestibule jumpers to support the ECLS part of the relocation. This paper provides a design overview of the modification kit for Node 1, a summary of the Node 1 ECLS re-verification to support the Node 3 relocation from Node 1 nadir to Node 1 port, and a status of the ECLS modification kit installation into Node 1.

Williams, David E.↗