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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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NASA NTRSDate not supplied

Luminescence Imager for Exploration

The Luminescence Imager for Exploration (LIfE) is an automated bright-field and epifluorescence microscope designed identify and characterize morphological and textural indicators of life and to identify, resolve, and characterize microscale structural features indicative of cells and cell fragments. To achieve these objectives, LIfE uses visible light to image organic and inorganic structures with submicron resolution, combined with, deep ultraviolet (DUV), ultraviolet (UV), and visible-light excitation for autofluorescence characterization of sample organic and mineral content. LIfE also autonomously manipulates samples to stain key molecular and structural indicators of microbial life (e.g., proteins, lipids, and nucleic acids) for fluorescence microscopic detection.

R C Quinn↗
NASA NTRS1987

1300 micron continuum and C(O-18) line mapping of the giant molecular cloud cores in Orion, W49, and W51

Observations of the 1300-micron continuum emission and the C(O-18) spectral-line emission from three well-studied giant molecular cloud cores: Orion, W49, and W51 are presented. The observations were obtained at the Five College Radio Astronomy Observatory, and they provide a means to examine the consistency of these two methods to trace the column density structure of molecular clouds. A good general correlation is found between the 1300-micron continuum, which traces the column density of dust, and the C(O-18) J = 2-1 line emission, which traces the column density of molecular gas, when the effects of source temperature are taken into consideration. Moreover, nominal values for the gas and dust abundances and the dust properties reproduce the observed continuum-to-line ratios. Thus, no strong C(O-18) abundance gradients within sources has been found, and it appears that either the C(O-18) emission lines or the submillimeter dust emission may used to derive the mass column density within molecular clouds accurately.

Schloerb, F. Peter↗
NASA NTRS1999

Kinetics of template-directed pyrophosphate-linked dideoxyguanylate synthesis as a function of 2-MeImpdG and poly(C) concentration: insights into the mechanism

Aqueous solutions of deoxyguanosine 5'-monophosphate 2-methylimidazolide, 2-MeImpdG, yield primarily deoxyguanosine 5'-monophosphate, 5'dGMP, and pyrophosphate-linked dideoxyguanylate, dG5'ppdG, abbreviated G2p (see Chart 1). The initial rate of G2p formation, d[G2p]/dt in M h-1, determined at 23 degrees C, pH 7.8, 1.0 M NaCl and 0.2 M Mg2+ by timed high-performance liquid chromatography (HPLC) analysis, exhibits a second-order dependence on 2-MeImpdG concentration, [G]o, indicating a bimolecular mechanism of dimerization in the range 0.02 M < or = [G]o < or = 0.09 M. In the presence of polycytidylate, poly(C), G2p synthesis is accelerated and oligodeoxyguanylate products are formed by incorporation of 2-MeImpdG molecules. The kinetics of G2p formation as a function of both monomer and polymer concentration, expressed in C equivalents, were also determined under the above conditions and exhibited a complex behavior. Specifically, at a constant [poly(C)], values of d[G2p]/dt typically increased with [G]o with a parabolic upward curvature. At a constant [G]o, values of d[G2p]/dt increase with [poly(C)], but level off at the higher poly(C) concentrations. As [G]o increases this saturation occurs at a higher poly(C) concentration, a result opposite to expectation for a simple complexation of two reacting monomers with the catalyst prior to reaction. Nevertheless, these results are shown to be quantitatively consistent with a template-directed (TD) mechanism of dimerization where poly(C) acts as the template to bind 2-MeImpdG in a cooperative manner and lead, for the first time, to the formulation of principles that govern template-directed chemistry. Analysis of the kinetic data via a proposed TD cooperative model provides association constants for the affinity between polymer and monomer and the intrinsic reactivity of 2-MeImpdG toward pyrophosphate synthesis. To the best of our knowledge, poly(C)/2-MeImpdG is the first system that could serve as a textbook example of a TD reaction under conditions such that the template is fully saturated by monomers and under conditions that it is not.

NASA Discipline Exobiology↗
NASA NTRS1987

Geometrical analysis of Cys-Cys bridges in proteins and their prediction from incomplete structural information

Analysis of C-alpha atom positions from cysteines involved in disulphide bridges in protein crystals shows that their geometric characteristics are unique with respect to other Cys-Cys, non-bridging pairs. They may be used for predicting disulphide connections in incompletely determined protein structures, such as low resolution crystallography or theoretical folding experiments. The basic unit for analysis and prediction is the 3 x 3 distance matrix for Cx positions of residues (i - 1), Cys(i), (i +1) with (j - 1), Cys(j), (j + 1). In each of its columns, row and diagonal vector--outer distances are larger than the central distance. This analysis is compared with some analytical models.

NASA Discipline Exobiology↗
NASA NTRS1991

Nonlinear optical properties of organic materials: A theoretical study

Replacement of electronic switching circuits in computing and telecommunication systems with purely optical devices offers the potential for extremely high throughput and compact information processing systems. The potential application of organic materials containing molecules with large nonresonant nonlinear effects in this area have triggered intensive research during the last decade. Interest on this area was due to two facts: (1) that many organic materials show nonlinearities that are orders of magnitude larger than those of conventional inorganic materials such as lithium niobate and potassium dihydrogen phosphate; and (2) that organic materials show much flexibility in terms of molecular designs. Some of the desirable characteristics that these materials should have are that they be transparent to the frequency of the incident laser and its second or third harmonic, that they have a high damage threshold, and, in the case of second-order effects, that their crystal structure or molecular orientation be accentric. Since polymeric assemblages can enhance the nonlinear response of organic molecules severalfold, efforts have been directed toward the synthesis of thin films with interpenetrating lattices of electroactive molecules. The goal of this theoretical investigation is to predict the magnitude of the molecular polarizabilities of organic molecules that could be incorporated into films. These calculations are intended to become a powerful tool to assist material scientists in screening for the best candidates for optical applications. The procedure that was developed for the present calculations is based on the static-field approach, and is a modification to the method developed by Dewar and Stewart, 1984 for calculating molecular linear polarizabilities.

Cardelino, Beatriz H.↗
NASA NTRS2001

Reverse Micelle Based Synthesis of Microporous Materials in Microgravity

Microporous materials include a large group of solids of varying chemical composition as well as porosity. These materials are characterized by channels and cavities of molecular dimensions. The framework structure is made up of interconnecting T-O-T' bonds, where T and T' can be Si, Al, P, Ga, Fe, Co, Zn, B and a host of other elements. Materials with Si-O-Al bonding in the framework are called zeolites and are extensively used in many applications. Ion-exchange properties of these materials are exploited in the consumer and environmental industries. Chemical and petroleum industries use zeolites as catalysts in hydrocarbon transform ations. Synthesis of new microporous frameworks has led to the development of new technologies, and thus considerable effort worldwide is expended in their discovery. Microporous materials are typically made under hydrothermal conditions. Influence of nature of starting reactants, structure directing agents, pH, temperature, and aging all have profound influence on the synthesis process. This is primarily because the most interesting open frameworks are not necessarily the stable structures in the reaction medium. Thus, the discovery of new frameworks is often tied to finding the right composition and synthesis conditions that allow for kinetic stabilization of the structure. This complexity of the synthesis process and limited understanding of it has made it difficult to develop directed is of microporous materials and most advances in this field have been made by trial and error. The basic issues in crystal growth of these materials include: (1) Nature of the nucleation process; (2) Molecular structure and assembly of nuclei; (3) Growth of nuclei into crystals; (4) Morphology control; and (5) Transformation of frameworks into other structures. The NASA-funded research described in this paper focuses on all the above issues and has been described in several publications. We present the highlights of our program, especially with the focus on possible experiments in microgravity.

Dutta, Prabir K.↗
NASA NTRS1994

Crystal structure of intercalated four-stranded d(C3T) at 1.4 angstroms resolution

The crystal structure of d(C3T), solved at 1.4 angstroms resolution, reveals that the molecule forms a four-stranded intercalated complex. It consists of two parallel-stranded duplexes, each of which is held together by cytosine-protonated cytosine base pairs. The two duplexes are intercalated with each other and have opposite strand orientation. The molecule has a flat, lath-like appearance, and the covalently bonded cytosines have a slow right-handed twist of 17.1 degrees. However, there is considerable asymmetry. On one of the flat sides, the phosphate groups are rotated away from the center of the molecule. They are held in this orientation by bridging water molecules that bind the NH of cytosine and a phosphate group of an opposite chain. There is also considerable microheterogeneity in the structure. The cytosine hemiprotonation occurs even at pH 7 where stable crystals form.

Non-NASA Center↗
NASA NTRS1986

Multistep modeling (MSM) of biomolecular structure application to the A-G mispair in the B-DNA environment

A multistep modeling procedure has been evolved to study the structural changes introduced by lesions in DNA. We report here the change in the structure of regular B-DNA geometry due to the incorporation of Ganti-Aanti mispair in place of a regular G-C pair, preserving the helix continuity. The energetics of the structure so obtained is compared with the Ganti-Asyn configuration under similar constrained conditions. We present the methodology adopted and discuss the results.

Non-NASA Center↗
NASA NTRS2008

The Herschel Oxygen Project: Herschel Space Observatory Open Time Key Project

Topics include: Why oxygen and why at submillimeter wavelengths; gas phase chemistry for water, oxygen, and carbon monoxide is relatively simple; molecular oxygen structure; lower rotational levels and transitions of oxygen; oxygen abundance in interstellar clouds; SWAS spectra of terrestrial oxygen; what Herschel offers HOP; key regions for probing oxygen in the dense interstellar medium; HOP sources and strategy; and HOP data and analysis.

astrochemistry↗
NASA NTRS1989

Accurate quantum chemical calculations

An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2004

Far-Infrared and Submillimeter Spectroscopy of Low to Moderate Redshift Normal and Active Galaxies

Broadband surveys with planned observatories such as SIRTF, ASTRO-F, NGST, Herschel, SMA, and ALMA will provide large samples of dust-enshrouded galaxies undergoing varying proportions of star formation and accretion onto supermassive black holes. Recent evidence suggests that the mass of supermassive central black holes are proportional to central velocity dispersions of their host galaxy bulges, but it is not yet known how these properties are evolutionarily connected. To trace the evolution of these components during the important luminous, dusty merger episodes as a function of redshift, sensitive mid- to far-infrared spectroscopic diagnostic observations from space will be necessary. The high sensitivity and spatial resolution of a large aperture, natural background limited far-infrared/submillimeter telescope such as SAFAIR will allow detection and identification of the far-infrared/submillimeter components of galaxies and of a multitude of rest-frame mid- to far-infrared recombination, fine-structure, and molecular lines toward dusty galactic nuclei. The line diagnostics beginning to be developed from ISO work will help determine important parameters such as the intrinsic spectral energy distribution, ionization parameters, metallicities, densities, extinction to the embedded energy sources, and ultimately the star-formation and accretion rates in these galaxies. Ultimately, the higher spatial resolution provided by a cold, far-infrared submillimeter interferometer is needed to view the distribution of structure in galaxies in order to unravel the as yet untold story of the evolution of galaxies over the lifetime of the Universe.

Fischer, Jacqueline↗
NASA NTRSDate not supplied

Efficient Implementation for Unitary Coupled Cluster State Preparation for Near-Term Quantum Computers

Unitary coupled cluster theory (UCC) is a common wave function ansatz for quantum simulation of molecular electronic structure using the variational quantum eigenvalue solver (VQE). Even for small molecules using a double-ζ basis, the number of variational parameters required to minimize the electronic energy (i.e., optimize the circuit) is large and beyond the reach of current quantum computers. For example, a circuit simulating C2 using the UCCSD ansatz and the cc-pVDZ basis set with frozen-core will require over 10,000 variational parameters and a Hilbert space of over 10^8 determinants. To make progress on simulating such molecular systems on near-term quantum computers, we explore how much of the optimization can be approximately prepared with classical simulation while reducing the number of optimization steps performed on a quantum device. Recently, Chen, Cheng, and Freericks [J. Chem. Theory Comput. 2021, 17, 841-847] presented an algorithm for the factorized form of the UCC ansatz that allows for efficient UCC optimizations on classical hardware. We flip the algorithm around and use it to prepare approximate quantum circuits for systems that require a large number of qubits to represent. We will present results from our implementation and discuss strategies for incorporating this implementation for algorithms involving near-term quantum computers.

J Wayne Mullinax↗