Computational chemistry

With the advent of supercomputers, modern computational chemistry algorithms and codes, a powerful tool was created to help fill NASA's continuing need for information on the properties of matter in hostile or unusual environments. Computational resources provided under the National Aerodynamics Simulator (NAS) program were a cornerstone for recent advancements in this field. Properties of gases, materials, and their interactions can be determined from solutions of the governing equations. In the case of gases, for example, radiative transition probabilites per particle, bond-dissociation energies, and rates of simple chemical reactions can be determined computationally as reliably as from experiment. The data are proving to be quite valuable in providing inputs to real-gas flow simulation codes used to compute aerothermodynamic loads on NASA's aeroassist orbital transfer vehicles and a host of problems related to the National Aerospace Plane Program. Although more approximate, similar solutions can be obtained for ensembles of atoms simulating small particles of materials with and without the presence of gases. Computational chemistry has application in studying catalysis, properties of polymers, all of interest to various NASA missions, including those previously mentioned. In addition to discussing these applications of computational chemistry within NASA, the governing equations and the need for supercomputers for their solution is outlined

The impact of supercomputers on experimentation: A view from a national laboratory

The relative roles of large scale scientific computers and physical experiments in several science and engineering disciplines are discussed. Increasing dependence on computers is shown to be motivated both by the rapid growth in computer speed and memory, which permits accurate numerical simulation of complex physical phenomena, and by the rapid reduction in the cost of performing a calculation, which makes computation an increasingly attractive complement to experimentation. Computer speed and memory requirements are presented for selected areas of such disciplines as fluid dynamics, aerodynamics, aerothermodynamics, chemistry, atmospheric sciences, astronomy, and astrophysics, together with some examples of the complementary nature of computation and experiment. Finally, the impact of the emerging role of computers in the technical disciplines is discussed in terms of both the requirements for experimentation and the attainment of previously inaccessible information on physical processes

Electrical conductivity and thermal dilepton rate from quenched lattice QCD

We report on a continuum extrapolation of the vector current correlation function for light valence quarks in the deconfined phase of quenched QCD. This is achieved by performing a systematic analysis of the influence of cut-off effects on light quark meson correlators at $T\simeq 1.45 T_c$ using clover improved Wilson fermions. We discuss resulting constraints on the electrical conductivity and the thermal dilepton rate in a quark gluon plasma. In addition new results at 1.2 and 3.0 $T_c$ will be presented.Comment: 4 pages, 6 eps figures, to appear in the proceedings of Quark Matter 2011, 23-28 May 2011, Annecy, Franc

A computer program for a line-by-line calculation of spectra from diatomic molecules and atoms assuming a Voight line profile

Computer program predicts the spectra resulting from electronic transitions of diatomic molecules and atoms in local thermodynamic equilibrium. The program produces a spectrum by accounting for the contribution of each rotational and atomic line considered

VLA, PHOENIX, and BATSE observations of an X1 flare

We present observations of an X1 flare (18 Jul. 1991) detected simultaneously with the Very Large Array (VLA), the PHOENIX Digital Radio Spectrometer and the Burst and Transient Source Experiment (BATSE) aboard the Gamma Ray Observatory (GRO). The VLA was used to produce snapshot maps of the impulsive acceleration in the higher corona several minutes before the onset of the hard x ray burst detected by BATSE. Comparisons with high spectral and temporal observations by PHOENIX reveal a variety of radio bursts at 20 cm, such as type 3 bursts, intermediate drift bursts, and quasi-periodic pulsations during different stages of the X1 flare. From the drift rates of these radio bursts we derive information on local density scale heights, the speed of radio exciters, and the local magnetic field. Radio emission at 90 cm shows a type 4 burst moving outward with a constant velocity of 240 km/s. The described X1 flare is unique in the sense that it appeared at the east limb (N06/E88), providing the most accurate information on the vertical structure of different flare tracers visible in radio wavelengths

Condensation temperature of interacting Bose gases with and without disorder

The momentum-shell renormalization group (RG) is used to study the condensation of interacting Bose gases without and with disorder. First of all, for the homogeneous disorder-free Bose gas the interaction-induced shifts in the critical temperature and chemical potential are determined up to second order in the scattering length. The approach does not make use of dimensional reduction and is thus independent of previous derivations. Secondly, the RG is used together with the replica method to study the interacting Bose gas with delta-correlated disorder. The flow equations are derived and found to reduce, in the high-temperature limit, to the RG equations of the classical Landau-Ginzburg model with random-exchange defects. The random fixed point is used to calculate the condensation temperature under the combined influence of particle interactions and disorder.Comment: 7 pages, 2 figure

The Evolution of Cuspy Triaxial Galaxies Harboring Central Black Holes

We use numerical simulations to study the evolution of triaxial elliptical galaxies with central black holes. In contrast to earlier numerical studies which used galaxy models with central density ``cores,'' our galaxies have steep central cusps, like those observed in real ellipticals. As a black hole grows in these cuspy triaxial galaxies, the inner regions become rounder owing to chaos induced in the orbit families which populate the model. At larger radii, however, the models maintain their triaxiality, and orbital analyses show that centrophilic orbits there resist stochasticity over many dynamical times. While black hole induced evolution is strong in the inner regions of these galaxies, and reaches out beyond the nominal ``sphere of influence'' of a black hole, our simulations do not show evidence for a rapid {\it global} transformation of the host. The triaxiality of observed elliptical galaxies is therefore not inconsistent with the presence of supermassive black holes at their centers.Comment: 15 pages, 7 figures (1 color). Accepted for publication in Ap

Uranium(III) coordination chemistry and oxidation in a flexible small-cavity macrocycle

U(III) complexes of the conformationally flexible, small-cavity macrocycle trans-calix[2]benzene[2]pyrrolide (L)2–, [U(L)X] (X = O-2,6-tBu2C6H3, N(SiMe3)2), have been synthesized from [U(L)BH4] and structurally characterized. These complexes show binding of the U(III) center in the bis(arene) pocket of the macrocycle, which flexes to accommodate the increase in the steric bulk of X, resulting in long U–X bonds to the ancillary ligands. Oxidation to the cationic U(IV) complex [U(L)X][B(C6F5)4] (X = BH4) results in ligand rearrangement to bind the smaller, harder cation in the bis(pyrrolide) pocket, in a conformation that has not been previously observed for (L)2–, with X located between the two ligand arene rings

Some Blood Parasite and Disease Antibody Findings in Wild Rio Grande Turkeys Stocked in Iowa

Thirty-nine wild Rio Grande turkeys (Meleagris gallopavo intermedia), live-trapped near Sonora, Texas, were tested for various blood parasites and disease antibodies before being released in the Yellow River State Forest in Allamakee County, Iowa, in the fall and winter of 1960-61. Haemoproteus meleagridis was found in 79% of the 39 turkeys· Salmonella pullorum in 15%; and chicken embryo lethal orphan virus (CELO) antibodies in 1 of 9 birds tested for evidence of that disease. Ornithosis was found in one pooled sample of serum that involved 4 birds but it was absent in 15 birds. No evidence was detected for Salmonella typhimurium, Leucocytozoon, Trypanosoma, Plasmodium, Mycoplasma, Newcastle disease virus or western equine viral encephalmoyelitis

LpL^p-generic cocycles have one-point Lyapunov spectrum

We show the sum of the first $k$ Lyapunov exponents of linear cocycles is an upper semicontinuous function in the $L^p$ topologies, for any $1 \le p \le \infty$ and $k$. This fact, together with a result from Arnold and Cong, implies that the Lyapunov exponents of the $L^p$-generic cocycle, $p<\infty$, are all equal.Comment: 8 pages. A gap in the previous version was correcte