synthesis of selenium- and tellurium-containing tryptophan analogs for the elucidation of protein structure and function
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Basic Biological Sciences(59)↗
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A Better Understanding of Protein Structure and Function by the Synthesis and Incorporation of Selenium- and Tellurium Containing Tryptophan Analogs
Unnatural heavy metal-containing amino acid analogs have shown to be very important in the analysis of protein structure, using methods such as X-ray crystallography, mass spectroscopy, and NMR spectroscopy. Synthesis and incorporation of selenium-containing methionine analogs has already been shown in the literature however with some drawbacks due to toxicity to host organisms. Thus synthesis of heavy metal tryptophan analogs should prove to be more effective since the amino acid tryptophan is naturally less abundant in many proteins. For example, bioincorporation of β-seleno[3,2-b]pyrrolyl-L-alanine ([4,5]SeTrp) and β-selenolo[2,3-b]pyrrolyl-L-alanine ([6,7]SeTrp) has been shown in the following proteins without structural or catalytic perturbations: human annexin V, barstar, and dihydrofolate reductase. The reported synthesis of these Se-containing analogs is currently not efficient for commercial purposes. Thus a more efficient, concise, high-yield synthesis of selenotryptophan, as well as the corresponding, tellurotryptophan, will be necessary for wide spread use of these unnatural amino acid analogs. This research will highlight our progress towards a synthetic route of both [6,7]SeTrp and [6,7]TeTrp, which ultimately will be used to study the effect on the catalytic activity of Lignin Peroxidase (LiP).
59 BASIC BIOLOGICAL SCIENCES↗
A New Perspective for the Calibration of Computational Predictor Models
This paper presents a framework for calibrating computational models using data from several and possibly dissimilar validation experiments. The offset between model predictions and observations, which might be caused by measurement noise, model-form uncertainty, and numerical error, drives the process by which uncertainty in the models parameters is characterized. The resulting description of uncertainty along with the computational model constitute a predictor model. Two types of predictor models are studied: Interval Predictor Models (IPMs) and Random Predictor Models (RPMs). IPMs use sets to characterize uncertainty, whereas RPMs use random vectors. The propagation of a set through a model makes the response an interval valued function of the state, whereas the propagation of a random vector yields a random process. Optimization-based strategies for calculating both types of predictor models are proposed. Whereas the formulations used to calculate IPMs target solutions leading to the interval value function of minimal spread containing all observations, those for RPMs seek to maximize the models’ ability to reproduce the distribution of observations. Regarding RPMs, we choose a structure for the random vector (i.e., the assignment of probability to points in the parameter space) solely dependent on the prediction error. As such, the probabilistic description of uncertainty is not a subjective assignment of belief, nor is it expected to asymptotically converge to a fixed value, but instead it is a description of the model’s ability to reproduce the experimental data. This framework enables evaluating the spread and distribution of the predicted response of target applications depending on the same parameters beyond the validation domain (i.e., roll-up and extrapolation).
42 ENGINEERING↗
A Novel Catalytic Membrane Reactor for DME Synthesis from Renewable Resources
Production of liquid fuels or chemicals from CO 2 (captured from the air or flue gases) and renewable hydrogen presents a new approach to producing clean fuels domestically. While significant progress has been made in the area of renewable electricity generation from solar and wind, a large gap remains with respect to the production of renewable liquid fuels/chemicals. Other processes for producing liquid fuels/chemicals from renewable electricity are constrained by thermodynamic limitations, making them prohibitively expensive and impractical. The team is overcoming these limitations and developing catalytic membrane reactor processes with high yields and low energy penalties. Supported by the Advanced Research Projects Agency-Energy (ARPA-E) of the US Department of Energy (DOE), GTI Energy and partners have been developing a technology for the production of renewable dimethyl ether (DME) from carbon dioxide (CO 2 ) and renewable hydrogen (H 2 ) using a novel catalytic membrane reactor and demonstration of this system at a scale of 1 kg/day. DME is a clean-burning, non-toxic fuel with a high cetane value (55-60), making it an excellent diesel alternative. DME can be stored as a liquid under moderate pressure, eliminating the need for the high-pressure containers used for CNG or cryogenics, as in the case of LNG. DME is also approved as a renewable fuel under the U.S. Environmental Protection Agency’s Renewable Fuels Standard (RFS), making it eligible for Renewable Identification Numbers (RINs) credits. By producing DME through the catalytic conversion of captured CO 2 and renewable H 2 , this process will produce renewable liquid transportation fuel and a means of large-scale utilization of captured CO 2 . In the DME synthesis process, CO 2 and H 2 are fed to a hollow fiber catalytic membrane reactor at 300-600 psig that contains a bi-functional catalyst that combines two reactions, methanol synthesis (CO 2 + 3H 2 → CH 3 OH + H 2 O) and methanol dehydration (2CH 3 OH → CH 3 OCH 3 + H 2 O), into a one-step process to produce DME. The bifunctional catalyst converts methanol to DME, enabling higher overall CO 2 conversion. A Cu/ZnO/ZrO 2 /Al 2 O 3 (CZZA) catalyst is used for methanol synthesis and is coupled with a zeolite catalyst H-ZSM-5 for dehydration. This one-step process intensifies a process that would otherwise require multiple reaction steps. However, combining these two reactions results in increased water production which inhibits catalytic activity. Here, the Na + -gated, water-transport membrane (Science, vol. 367, pp. 667, 2020), removes water in situ, shifting the thermodynamic equilibrium towards product formation while decreasing kinetic inhibition from water adsorption onto the catalyst surface. The Na + gated, water-transport nanochannel membrane showed H 2 O/CO 2 selectivity of 560 at 250 °C and 300 psig for H 2 O/CO 2 /CO/H 2 /MeOH gas mixtures. The selectivities of H 2 O/H 2 , H 2 O/CO, and H 2 O/MeOH were 190, 170, and 80, respectively. In a laboratory-scale membrane reactor, DME synthesis testing using this membrane, a DME production rate of 440 g DME /kg cat /h was achieved at 260 °C and 550 psig. Compared to the packed bed reactor, the CO 2 conversion and DME production rate in the membrane reactor were 80% and three times higher, respectively. A prototype test system (1 kg/day) was designed, constructed, and tested. A DME production rate of 1.31 kg/day and a DME productivity of 360 g/h/kg were achieved in the prototype membrane reactor. Good stability was demonstrated during 150-h continuous operation and multiple startups/shutdowns tests.
10 SYNTHETIC FUELS↗
Dehydration Membrane Reactor for Production of Valuable Chemicals from CO 2 and H 2
GTI Energy and partners have been developing a technology for production of liquefied petroleum gas (LPG) from carbon dioxide (CO 2 ) and hydrogen (H 2 ) using a novel catalytic membrane reactor. The reactor contains a bi-functional catalyst for methanol synthesis and LPG synthesis, resulting in LPG production in a single reactor. A transformational dehydration membrane is used to remove water in situ, shifting the thermodynamic equilibrium towards product formation. As a result, CO 2 conversion as high as 90.2% and LPG yield as high as 60.5% were obtained at 300°C and 20 bara in the membrane reactor, which significantly exceed the literature results of the traditional reactors
03 NATURAL GAS↗
Advancements and Opportunities for On-board 700 bar Compressed Hydrogen Tanks in the Progression towards the Commercialization of Fuel Cell Vehicles
Fuel cell vehicles are entering the automotive market with significant potential to reduce harmful greenhouse emissions, facilitate energy security, and increase efficiency while providing expected driving range and fill times. One of the challenges for successful commercialization is transitioning the on-board fuel system from liquid gasoline to compressed hydrogen gas. Storing high pressurized hydrogen requires a specialized structural pressure vessel, significantly different in function from a gasoline container. In addition, the lower hydrogen energy combined with highly efficient fuel cell still requires a storage vessel that is four times the volume of a gasoline tank. In the late 1990s, the industry first developed hydrogen tanks based on traditional type 3 and 4 compressed natural gas (CNG) tanks designed for 250 bar service. As fuel cell vehicles developed along with the need for greater driving range, the OEMs increased the hydrogen storage pressure to 350 bar and then to 700 bar, which is currently the industry norm. However, the 700 bar pressure vessels continued to be manufactured using the materials and the design approach from the CNG tank technologies. In 2012 the U.S. Department of Energy, Office of Fuel Cell Technologies initiated a project to develop Enhanced Materials and Design Parameters for Reducing the Cost of Hydrogen Storage Tanks. The project took a holistic approach to improving performance by investigating: 1) the cost tradeoff of reduced composite mass at 500 bar versus the added insulation cost for cold gas operation at 200K, 2) using hybrid fiber layups to refine the tank composite design, 3) increasing the composite translation efficiency by adding nano-reinforcing particles to the resin, and 4) substituting a lower cost alternate resin in the filament winding process. This paper summarizes the effectiveness of these design modifications and considers the outlook for on-board 700 bar compressed hydrogen tank systems to achieve the commercialization goals for fuel cell vehicles.
Hydrogen storage, carbon fiber composite, compo, a↗
Semirigorous bounds for the dipole moments and transition moments of the LiH molecule
Semirigorous error limits for the dipole moments and transition moments of LiH at R = 3.015 bohr are reported. Weinhold's formula for the upper and lower bounds to transition moments is extended to include transitions between states of the same symmetry, and Chong's (1976) semirigorous expression for the lower bound to the overlap between the approximate and the true wavefunctions is applied to the calculation. The semirigorous theory of Chong was also generalized in the sense that the zeroth-order wavefunction was allowed to contain many configuration state functions instead of just the Hartree-Fock or first natural configuration state function.
Langhoff, S. R.↗
Instructional image processing on a university mainframe: The Kansas system
An interactive digital image processing program package was developed that runs on the University of Kansas central computer, a Honeywell Level 66 multi-processor system. The module form of the package allows easy and rapid upgrades and extensions of the system and is used in remote sensing courses in the Department of Geography, in regional five-day short courses for academics and professionals, and also in remote sensing projects and research. The package comprises three self-contained modules of processing functions: Subimage extraction and rectification; image enhancement, preprocessing and data reduction; and classification. Its use in a typical course setting is described. Availability and costs are considered.
Williams, T. H. L.↗
Advances and trends in structural and solid mechanics; Proceedings of the Symposium, Washington, DC, October 4-7, 1982
The mechanics of materials and material characterization are considered, taking into account micromechanics, the behavior of steel structures at elevated temperatures, and an anisotropic plasticity model for inelastic multiaxial cyclic deformation. Other topics explored are related to advances and trends in finite element technology, classical analytical techniques and their computer implementation, interactive computing and computational strategies for nonlinear problems, advances and trends in numerical analysis, database management systems and CAD/CAM, space structures and vehicle crashworthiness, beams, plates and fibrous composite structures, design-oriented analysis, artificial intelligence and optimization, contact problems, random waves, and lifetime prediction. Earthquake-resistant structures and other advanced structural applications are also discussed, giving attention to cumulative damage in steel structures subjected to earthquake ground motions, and a mixed domain analysis of nuclear containment structures using impulse functions.
Noor, A. K.↗
Accommodation requirements for microgravity science and applications research on space station
Scientific research conducted in the microgravity environment of space represents a unique opportunity to explore and exploit the benefits of materials processing in the virtual abscence of gravity induced forces. NASA has initiated the preliminary design of a permanently manned space station that will support technological advances in process science and stimulate the development of new and improved materials having applications across the commercial spectrum. A study is performed to define from the researchers' perspective, the requirements for laboratory equipment to accommodate microgravity experiments on the space station. The accommodation requirements focus on the microgravity science disciplines including combustion science, electronic materials, metals and alloys, fluids and transport phenomena, glasses and ceramics, and polymer science. User requirements have been identified in eleven research classes, each of which contain an envelope of functional requirements for related experiments having similar characteristics, objectives, and equipment needs. Based on these functional requirements seventeen items of experiment apparatus and twenty items of core supporting equipment have been defined which represent currently identified equipment requirements for a pressurized laboratory module at the initial operating capability of the NASA space station.
Uhran, M. L.↗
Robustness analysis based on passivity
A technique of robust stability analysis for multivariable control systems is introduced. Existing tools in the literature are mostly based on small gain type of conditions such as the H(infinity)-norm or mu measure. In contrast, the approach presented is motivated by passivity theory. The natural energy Lyapunov function associated with a passive system allows robustness to be analyzed with Lyapunov stability theory. Consequently, nonlinear and time-varying perturbations can be considered within the same framework. For unstructured uncertainties, the robustness margin is characterized in terms of an index related to the Hermitian part of a transfer function. If the uncertainties contain additional diagonal structure, stability margins are obtained for variations of each uncertain block in both positive and negative directions. Applications of this robustness analysis technique are illustrated.
Wen, John T.↗
A procedure concept for local reflex control of grasping
An architecture is proposed for the control of robotic devices, and in particular of anthropomorphic hands, characterized by a hierarchical structure in which every level of the architecture contains data and control function with varying degree of abstraction. Bottom levels of the hierarchy interface directly with sensors and actuators, and process raw data and motor commands. Higher levels perform more symbolic types of tasks, such as application of boolean rules and general planning operations. Layers implementation has to be consistent with the type of operation and its requirements for real time control. It is proposed to implement the rule level with a Boolean Artificial Neural Network characterized by a response time sufficient for producing reflex corrective action at the actuator level.
Fiorini, Paolo↗
On the dissociation energy of Mg2
The bonding in the X 1Sigma(+)g state of Mg2 is investigated using near-complete valence one-particle Slater and Gaussian basis sets containing up to h functions. It is shown that the four-electron complete CI limit can be approached using a sequence of either second-order CI (SOCI) or interacting correlated fragment (ICF) calculations. At the valence level, the best estimate of the dissociation energy D(e) was 464/cm. This is a lower limit and is probably within 5/cm of the complete basis value.
Partridge, Harry↗
Autonomous organization of grasping tasks
This paper describes an architecture for the control of robotic devices, and in particular of anthropomorphic hands, characterized by a hierarchical structure in which every level of the architecture contains data and control function with varying degree of abstraction. Bottom levels of the hierarchy interface directly with sensors and actuators, and process raw data and motor commands. Higher levels perform more symbolic types of tasks, such as application of Boolean rules and general planning operations. The implementation of the layer has to be consistent with the type of operation and its requirements for real time control. One implementation of the rule level, with a Boolean artificial neural network which would have a response time sufficient for producing reflex corrective action at the actuator level is presented.
Fiorini, Paolo↗
ECLSS evolution: Advanced instrumentation interface requirements. Volume 3: Appendix C
An Advanced ECLSS (Environmental Control and Life Support System) Technology Interfaces Database was developed primarily to provide ECLSS analysts with a centralized and portable source of ECLSS technologies interface requirements data. The database contains 20 technologies which were previously identified in the MDSSC ECLSS Technologies database. The primary interfaces of interest in this database are fluid, electrical, data/control interfaces, and resupply requirements. Each record contains fields describing the function and operation of the technology. Fields include: an interface diagram, description applicable design points and operating ranges, and an explaination of data, as required. A complete set of data was entered for six of the twenty components including Solid Amine Water Desorbed (SAWD), Thermoelectric Integrated Membrane Evaporation System (TIMES), Electrochemical Carbon Dioxide Concentrator (EDC), Solid Polymer Electrolysis (SPE), Static Feed Electrolysis (SFE), and BOSCH. Additional data was collected for Reverse Osmosis Water Reclaimation-Potable (ROWRP), Reverse Osmosis Water Reclaimation-Hygiene (ROWRH), Static Feed Solid Polymer Electrolyte (SFSPE), Trace Contaminant Control System (TCCS), and Multifiltration Water Reclamation - Hygiene (MFWRH). A summary of the database contents is presented in this report.
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Cognitive engineering models in space systems
NASA space systems, including mission operations on the ground and in space, are complex, dynamic, predominantly automated systems in which the human operator is a supervisory controller. Models of cognitive functions in complex systems are needed to describe human performance and form the theoretical basis of operator workstation design, including displays, controls, and decision aids. Currently, there several candidate modeling methodologies. They include the Rasmussen abstraction/aggregation hierarchy and decision ladder, the goal-means network, the problem behavior graph, and the operator function model. The research conducted under the sponsorship of this grant focuses on the extension of the theoretical structure of the operator function model and its application to NASA Johnson mission operations and space station applications. The initial portion of this research consists of two parts. The first is a series of technical exchanges between NASA Johnson and Georgia Tech researchers. The purpose is to identify candidate applications for the current operator function model; prospects include mission operations and the Data Management System Testbed. The second portion will address extensions of the operator function model to tailor it to the specific needs of Johnson applications. At this point, we have accomplished two things. During a series of conversations with JSC researchers, we have defined the technical goal of the research supported by this grant to be the structural definition of the operator function model and its computer implementation, OFMspert. Both the OFM and OFMspert have matured to the point that they require infrastructure to facilitate use by researchers not involved in the evolution of the tools. The second accomplishment this year was the identification of the Payload Deployment and Retrieval System (PDRS) as a candidate system for the case study. In conjunction with government and contractor personnel in the Human-Computer Interaction Lab, the PDRS was identified as the most accessible system for the demonstration. Pursuant to this a PDRS simulation was obtained from the HCIL and an initial knowledge engineering effort was conducted to understand the operator's tasks in the PDRS application. The preliminary results of the knowledge engineering effort and an initial formulation of an operator function model (OFM) are contained in the appendices.
Mitchell, Christine M.↗
Satellite situation report, volume 33, number 4
The Satellite Situation Report is a listing of those satellites (objects) currently in orbit and those which have previously orbited the Earth. Some objects are too small or too far from the Earth's surface to be detected; therefore, the Satellite Situation Report does not include all manmade objects orbiting the Earth. Generally, satellites are classified as follows: (1) Payloads may contain one or more functioning or nonfunctioning experiments. Usually only the owners of the satellites know if the experiments are functioning, and there is no one source which indicates the operational status of all payloads and/or experiments. Payloads are normally the first listed in the Satellite Situation Report, i.e., 1982 087A, unless there are multiple payloads for the launch. In which case, the first objects cataloged are usually all payloads, unless a subsequent payload is later identified after objects other than payloads have been cataloged. (2) Platforms are used to support a payload while it is being placed into orbit. A platform may remain in orbit long after its purpose is served, usually longer than rocket bodies. It is usually the first object identified in the Satellite Situation Report listing after the payload(s), i.e., 1982 087B (when a platform is not used, the first object after the payload(s) is usually the rocket body). (3) Rocket bodies are used to place the payload and platform (if one is used) into orbit. Some launches may have more than one rocket body because of the payload weight or the type of orbit or experiment. Most rocket bodies decay within a short time after the payload (and platform) have achieved orbit. Rocket bodies are usually the third object listed in the Satellite Situation Report after the payload(s), i.e., 1982 087C. (4) Debris in orbit occurs when parts (nose cone shrouds, lens or hatch covers) are separated from the payload, when rocket bodies or payloads disintegrate or explode, or when objects are placed into free space from manned orbiting spacecraft during operations. Debris is detected by its size and distance from the Earth. Debris objects are the last objects after payload(s), platform, and rocket body(s) listed in the Satellite Situation Report, i.e., 1982 087D, 1982 087E, 1982 087F.
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Waterproof Silicone Coatings of Thermal Insulation and Vaporization Method
Thermal insulation composed of porous ceramic material can be waterproofed by producing a thin silicone film on the surface of the insulation by exposing it to volatile silicone precursors at ambient conditions. When the silicone precursor reactants are multi-functional siloxanes or silanes containing alkenes or alkynes carbon groups higher molecular weight films can be produced. Catalyst are usually required for the silicone precursors to react at room temperature to form the films. The catalyst are particularly useful in the single component system e.g. dimethylethoxysilane (DNMS) to accelerate the reaction and decrease the time to waterproof and protect the insulation. In comparison to other methods, the chemical vapor technique assures better control over the quantity and location of the film being deposited on the ceramic insulation to improve the waterproof coating.
Cagliostro, Domenick E.↗