Design and Synthesis of Photoluminescent Tetraphenylethylene-Based MOFs.
Abstract not provided.
Stawiasz, Katherine J.↗
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Fundamental Studies of the Vibrational, Electronic, and Photophysical Properties of Tetrapyrrolic Architectures
The ability to capture and utilize light in the near-ultraviolet (NUV), visible and near-infrared (NIR-I and NIR-II) spectral regions (i.e., 320–400, 400–700, 700–1000, 1000–1700 nm) is essential for any solar-energy conversion scheme. Nature employs chlorophylls and bacteriochlorophylls in light-harvesting architectures to absorb light in the blue and red/NIR regions. Accessory pigments (carotenoids, bilins) augment absorption of the (bacterio)chlorophylls in the green region. The harvested energy is funneled to a reaction center protein, where charge separation occurs. Subsequent migration of the electron and the hole stabilizes and stores the energy from light via redox chemistry. The long-term objective of the Bocian/Holten&Kirmaier/Lindsey research program under this DOE grant has been to develop tetrapyrrole-based molecular architectures that absorb sunlight, funnel energy and separate charge with high efficiency. Integral to the program has been iterative cycles of design, synthesis and characterization that provided deep insights into the relationships between chemical composition, electronic structure, and key static and dynamic properties (vibrational, redox, photophysical, energy/charge transfer) of tetrapyrrolic systems. Such architectures included monomers, dyads, larger arrays, and complexes with accessory components. The objective was to develop molecular designs and guiding principles to enhance current and future energy-conversion schemes. Molecular arrays targeted to address one or more fundamental questions concerning light harvesting and energy/charge transfer were constructed from analogues of the naturally occurring hemes, chlorophylls and bacteriochlorophylls. Diverse, tunable synthetic building blocks were prepared that spanned the three respective tetrapyrrole families, which are the porphyrins, chlorins and bacteriochlorins. Thus, the research focused on porphyrins as well as synthetic surrogates for chlorophylls (chlorins, 13 1 -oxophorbines and chlorin-imides) and bacteriochlorophylls (bacteriochlorins, bacterio-13 1 -oxophorbines and bacteriochlorin-imides), generically termed hydroporphyrins. Although the three tetrapyrrole classes (porphyrins, chlorins and bacteriochlorins) absorb light strongly in the violet-blue spectral region, the long-wavelength absorption band typically lies in the green-orange, red, and NIR regions, respectively, with increasing intensity. Understanding the spectra, electronic structure, and energy/charge-transfer properties of such tetrapyrrolic macrocycles is of central importance for the rational design of molecular architectures for solar-energy conversion. Our integrated program of molecular design and synthesis coupled with a variety of spectroscopic, electrochemical, and computational studies have probed from first principles how structural and electronic properties of tetrapyrrolic macrocycles dictate spectral properties as well as the rates of ground-state hole/electron transfer and excited-state energy flow in multicomponent architectures. Individual molecules and multicomponent architectures were designed to test ideas of fundamental importance, often requiring the development of new synthetic methodology. The members of the collaborative team had almost daily discussions by phone and/or e-mail concerning design of molecules, flow of compounds between the labs, planning of physical characterization studies, discussing results and analysis and integrating into design of next generation architectures, and the preparation of manuscripts. Furthermore, students and postdocs in the different labs routinely communicated with one another to facilitate the advancement of the research activities. In short, a highly integrated and collaborative research program was well established among the groups. The research effort involved molecular design and synthesis of synthetic molecular architectures by the Lindsey group integrated with physicochemical and photophysical characterization by the Bocian group and the Holten&Kirmaier group (Figure 2). The Bocian group carried out electrochemical, electron paramagnetic resonance (EPR), resonance Raman (RR), and Fourier-transform infrared (FT-IR) studies, as well as density functional theory (DFT) calculations and the time-dependent extension (TDDFT) to gain insight into excited-state properties. The Holten&Kirmaier group carried out static and time-resolved absorption and fluorescence spectroscopy studies and simulated absorption spectra using molecular orbital (MO) energies from DFT as input to the four-orbital model to complement the TDDFT calculations. The combined measurements provided understanding of the vibrational/electronic properties of the individual molecules and the changes that occur upon incorporation into multicomponent architectures. This information underpinned elucidating the mechanisms and timescales of ground-state hole/electron transfer and excited-state energy and charge transfer.
14 SOLAR ENERGY↗
SYNTHESIS IN A MULTIDIMENSIONAL SPACE WITH AUTOMATED MATERIAL SELECTION
Design synthesis in a multidimensional space with automated material selection
EXPERIMENT DESIGN↗
ADS-1 - A new general-purpose optimization program
Today, numerous programs are available which may be coupled with finite element analysis or other analysis techniques to perform the optimization function in the solution of structural synthesis problems. However, most of these codes include only one or two algorithms and many have not been tested on problems of significant size and complexity. There is, therefore, a need for a reliable, general-purpose, publicly available code, containing a variety of modern algorithms for use in structural synthesis as well as general engineering design. The ADS-1 program (Automated Design Synthesis: Version 1) was written in response to this need. The present investigation has the objective to present the capabilities of the ADS program and to demonstrate its application to structural synthesis. The ADS program solves the general nonlinear constrained optimization problem in the standard form. At each level of the optimization process, several options are available.
Vanderplaats, G. N.↗
Formal and heuristic system decomposition methods in multidisciplinary synthesis
The multidisciplinary interactions which exist in large scale engineering design problems provide a unique set of difficulties. These difficulties are associated primarily with unwieldy numbers of design variables and constraints, and with the interdependencies of the discipline analysis modules. Such obstacles require design techniques which account for the inherent disciplinary couplings in the analyses and optimizations. The objective of this work was to develop an efficient holistic design synthesis methodology that takes advantage of the synergistic nature of integrated design. A general decomposition approach for optimization of large engineering systems is presented. The method is particularly applicable for multidisciplinary design problems which are characterized by closely coupled interactions among discipline analyses. The advantage of subsystem modularity allows for implementation of specialized methods for analysis and optimization, computational efficiency, and the ability to incorporate human intervention and decision making in the form of an expert systems capability. The resulting approach is not a method applicable to only a specific situation, but rather, a methodology which can be used for a large class of engineering design problems in which the system is non-hierarchic in nature.
Bloebaum, Christina L.↗
The power induced effects module: A FORTRAN code which estimates lift increments due to power induced effects for V/STOL flight
A user friendly FORTRAN code that can be used for preliminary design of V/STOL aircraft is described. The program estimates lift increments, due to power induced effects, encountered by aircraft in V/STOL flight. These lift increments are calculated using empirical relations developed from wind tunnel tests and are due to suckdown, fountain, ground vortex, jet wake, and the reaction control system. The code can be used as a preliminary design tool along with NASA Ames' Aircraft Synthesis design code or as a stand-alone program for V/STOL aircraft designers. The Power Induced Effects (PIE) module was validated using experimental data and data computed from lift increment routines. Results are presented for many flat plate models along with the McDonnell Aircraft Company's MFVT (mixed flow vectored thrust) V/STOL preliminary design and a 15 percent scale model of the YAV-8B Harrier V/STOL aircraft. Trends and magnitudes of lift increments versus aircraft height above the ground were predicted well by the PIE module. The code also provided good predictions of the magnitudes of lift increments versus aircraft forward velocity. More experimental results are needed to determine how well the code predicts lift increments as they vary with jet deflection angle and angle of attack. The FORTRAN code is provided in the appendix.
Sandlin, Doral R.↗
Design optimization of high-speed proprotor aircraft
NASA's high-speed rotorcraft (HSRC) studies have the objective of investigating technology for vehicles that have both low downwash velocities and forward flight speed capability of up to 450 knots. This paper investigates a tilt rotor, a tilt wing, and a folding tilt rotor designed for a civil transport mission. Baseline aircraft models using current technology are developed for each configuration using a vertical/short takeoff and landing (V/STOL) aircraft design synthesis computer program to generate converged vehicle designs. Sensitivity studies and numerical optimization are used to illustrate each configuration's key design tradeoffs and constraints. Minimization of the gross takeoff weight is used as the optimization objective function. Several advanced technologies are chosen, and their relative impact on future configurational development is discussed. Finally, the impact of maximum cruise speed on vehicle figures of merit (gross weight, productivity, and direct operating cost) is analyzed. The three most important conclusions from the study are payload ratios for these aircraft will be commensurate with current fixed-wing commuter aircraft; future tilt rotors and tilt wings will be significantly lighter, more productive, and cheaper than competing folding tilt rotors; and the most promising technologies are an advanced-technology proprotor for both tilt rotor and tilt wing and advanced structural materials for the folding tilt rotor.
Schleicher, David R.↗
Process scale-up and optimization of the metal-organic framework synthesis
Mosaic Materials is incubated under Cyclotron Road LBNL, focusing on design, synthesis, and characterization of metal-organic frameworks as highly selective and energy efficient adsorbents for carbon dioxide. The Chief Science Officer, Dr. Thomas McDonald, invented a new class of phase-change adsorbents for acid gas removal that the company is working to commercialize as its first product. ABPD worked with Mosaic team to scale up their synthesis process and evaluate the downstream processing.
36 MATERIALS SCIENCE↗
Computer-assisted design of organic synthesis
The computer programs to design synthetic pathways of organic compounds have been utilized throughout the world since the first system was reported by Corey in 1969, and the LHASA was reported in1972 to become the predominant system. Many programs have been reported mainly in the United States and Europe, and groups of corporations, especially chemical companies, have been trying to improve programs and increase the efficiency of research. In Japan, unfortunately, no concrete movement in this area has been seen. Of course, it goes without saying that these kinds of programs are effective for efficient research, but the remarkable aspect is that these can present unexpected data to the researchers to stimulate them to develop new ideas.
Kaminaka, H.↗
Buckling behavior and structural efficiency of open-section stiffened composite compression panels
Several experiments with J- and blade-stiffened graphite/epoxy panels were conducted to obtain insight into how well experimental data could be correlated with analysis for the buckling behavior of open-section stiffened composite compression panels. Although some nonlinear behavior was observed during the experiments, adequate correlation with analysis was obtained to justify the use of linear, thin-plate buckling analysis in a minimum-weight design synthesis program for J- and blade-configurations. Results from two design studies using this program are presented. In the first study the minimum weights of Jand blade-configurations for two different material systems (graphite/epoxy and aluminum) are determined subject to buckling and strength constraints for a wide range of the compressive load index. In the second study the minimum weights required for graphite/epoxy blade-stiffened panels to satisfy additional stiffness constraints typical of medium-size commercial aircraft wing structures are determined. Both minimum-weight studies indicate that graphite/epoxy open-section stiffened panels can be designed so that weight savings of 30 to 50% are possible compared with the most efficient aluminum designs.
Williams, J. G.↗
Synthesis and characterization of low-nuclearity lantern-type porous coordination cages
Abstract not provided
Taggart, Garrett A.↗
Modification of ACSYNT aircraft computer program for preliminary design
This paper presents the development of a computer simulation of agility flight test techniques. Its purpose is to evaluate the agility of aircraft configurations early in the preliminary design phase. The simulation module is integrated into the NASA Ames aircraft synthesis design code. Trade studies using the agility module embedded within the design code to simulate the combat cycle time agility metric are illustrated using a Northrop F-20 aircraft model. Results show that the agility module is effective in analyzing the influence of common parameters such as thrust-to-weight ratio and wing loading on agility criteria. The module can also compare the agility potential between different configurations and has the capability to optimize agility performance early in the design process.
Biezad, Daniel J.↗
Numerical-Optimization Program
Automated Design Synthesis (ADS) computer program is general-purpose numerical-optimization program for design engineering. Provides wide range of options for solution of constrained and unconstrained function minimization problems. Suitable for such applications as minimum-weight design. Written in FORTRAN 77.
Vanderplaats, Garret N.↗
Man-machine Integration Design and Analysis System (MIDAS) Task Loading Model (TLM) experimental and software detailed design report
This is the experimental and software detailed design report for the prototype task loading model (TLM) developed as part of the man-machine integration design and analysis system (MIDAS), as implemented and tested in phase 6 of the Army-NASA Aircrew/Aircraft Integration (A3I) Program. The A3I program is an exploratory development effort to advance the capabilities and use of computational representations of human performance and behavior in the design, synthesis, and analysis of manned systems. The MIDAS TLM computationally models the demands designs impose on operators to aide engineers in the conceptual design of aircraft crewstations. This report describes TLM and the results of a series of experiments which were run this phase to test its capabilities as a predictive task demand modeling tool. Specifically, it includes discussions of: the inputs and outputs of TLM, the theories underlying it, the results of the test experiments, the use of the TLM as both stand alone tool and part of a complete human operator simulation, and a brief introduction to the TLM software design.
Staveland, Lowell↗
Navigation-aid power systems
Design synthesis and performance analysis (DSPA) program package is collection of subroutines used for computation of design and performance characteristics of viable solar-array-charged battery powered system for flashing-lamp buoys employed as maritime aids to navigation.
Goltz, G. L.↗
Optimal design of geodesically stiffened composite cylindrical shells
An optimization system based on the finite element code Computations Structural Mechanics (CSM) Testbed and the optimization program, Automated Design Synthesis (ADS), is described. The optimization system can be used to obtain minimum-weight designs of composite stiffened structures. Ply thickness, ply orientations, and stiffener heights can be used as design variables. Buckling, displacement, and material failure constraints can be imposed on the design. The system is used to conduct a design study of geodesically stiffened shells. For comparison purposes, optimal designs of unstiffened shells and shells stiffened by rings and stingers are also obtained. Trends in the design of geodesically stiffened shells are identified. An approach to include local stress concentrations during the design optimization process is then presented. The method is based on a global/local analysis technique. It employs spline interpolation functions to determine displacements and rotations from a global model which are used as 'boundary conditions' for the local model. The organization of the strategy in the context of an optimization process is described. The method is validated with an example.
Gendron, G.↗
ODIN - Optimal Design Integration system for synthesis of aerospace vehicles
The ODIN system is a new design synthesis procedure for solving multiple discipline design problems. In ODIN an unlimited number of independent technology codes can be linked together in the computer in any desired sequence. This paper describes the ODIN system, the executive program DIALOG, the data management technique, and the program library. The use of ODIN is illustrated with an application drawn from space system studies.
Rau, T. R.↗
Development of an agility assessment module for preliminary fighter design
A FORTRAN computer program is presented to perform agility analysis on fighter aircraft configurations. This code is one of the modules of the NASA Ames ACSYNT (AirCraft SYNThesis) design code. The background of the agility research in the aircraft industry and a survey of a few agility metrics are discussed. The methodology, techniques, and models developed for the code are presented. FORTRAN programs were developed for two specific metrics, CCT (Combat Cycle Time) and PM (Pointing Margin), as part of the agility module. The validity of the code was evaluated by comparing with existing flight test data. Example trade studies using the agility module along with ACSYNT were conducted using Northrop F-20 Tigershark and McDonnell Douglas F/A-18 Hornet aircraft models. The sensitivity of thrust loading and wing loading on agility criteria were investigated. The module can compare the agility potential between different configurations and has the capability to optimize agility performance in the preliminary design process. This research provides a new and useful design tool for analyzing fighter performance during air combat engagements.
Ngan, Angelen↗