I. The crystal structure of trimesic acid. II. Topics in crystallographic calculations

I. Trimesic acid (1, 3, 5-benzenetricarboxylic acid) crystallizes with a monoclinic unit cell of dimensions a = 26.52 A, b = 16.42 A, c = 26.55 A, and β = 91.53° with 48 molecules /unit cell. Extinctions indicated a space group of Cc or C2/c; a satisfactory structure was obtained in the latter with 6 molecules/asymmetric unit - C₅₄O₃₆H₃₆ with a formula weight of 1261 g. Of approximately 12,000 independent reflections within the CuK_α sphere, intensities of 11,563 were recorded visually from equi-inclination Weissenberg photographs.

The structure was solved by packing considerations aided by molecular transforms and two- and three-dimensional Patterson functions. Hydrogen positions were found on difference maps. A total of 978 parameters were refined by least squares; these included hydrogen parameters and anisotropic temperature factors for the C and O atoms. The final R factor was 0.0675; the final "goodness of fit" was 1.49. All calculations were carried out on the Caltech IBM 7040-7094 computer using the CRYRM Crystallographic Computing System.

The six independent molecules fall into two groups of three nearly parallel molecules. All molecules are connected by carboxylto- carboxyl hydrogen bond pairs to form a continuous array of sixmolecule rings with a chicken-wire appearance. These arrays bend to assume two orientations, forming pleated sheets. Arrays in different orientations interpenetrate - three molecules in one orientation passing through the holes of three parallel arrays in the alternate orientation - to produce a completely interlocking network. One third of the carboxyl hydrogen atoms were found to be disordered.

II. Optical transforms as related to x-ray diffraction patterns are discussed with reference to the theory of Fraunhofer diffraction.

The use of a systems approach in crystallographic computing is discussed with special emphasis on the way in which this has been done at the California Institute of Technology.

An efficient manner of calculating Fourier and Patterson maps on a digital computer is presented. Expressions for the calculation of to-scale maps for standard sections and for general-plane sections are developed; space-group-specific expressions in a form suitable for computers are given for all space groups except the hexagonal ones.

Expressions for the calculation of settings for an Eulerian-cradle diffractometer are developed for both the general triclinic case and the orthogonal case.

Photographic materials on pp. 4, 6, 10, and 20 are essential and will not reproduce clearly on Xerox copies. Photographic copies should be ordered.

Part I - The radiation of elastic waves from a spherical cavity in a half space. Part II - Precision determination of focal depths and epicenters of earthquakes.

Part I: The dynamic response of an elastic half space to an explosion in a buried spherical cavity is investigated by two methods. The first is implicit, and the final expressions for the displacements at the free surface are given as a series of spherical wave functions whose coefficients are solutions of an infinite set of linear equations. The second method is based on Schwarz's technique to solve boundary value problems, and leads to an iterative solution, starting with the known expression for the point source in a half space as first term. The iterative series is transformed into a system of two integral equations, and into an equivalent set of linear equations. In this way, a dual interpretation of the physical phenomena is achieved. The systems are treated numerically and the Rayleigh wave part of the displacements is given in the frequency domain. Several comparisons with simpler cases are analyzed to show the effect of the cavity radius-depth ratio on the spectra of the displacements.

Part II: A high speed, large capacity, hypocenter location program has been written for an IBM 7094 computer. Important modifications to the standard method of least squares have been incorporated in it. Among them are a new way to obtain the depth of shocks from the normal equations, and the computation of variable travel times for the local shocks in order to account automatically for crustal variations. The multiregional travel times, largely based upon the investigations of the United States Geological Survey, are confronted with actual traverses to test their validity.

It is shown that several crustal phases provide control enough to obtain good solutions in depth for nuclear explosions, though not all the recording stations are in the region where crustal corrections are considered. The use of the European travel times, to locate the French nuclear explosion of May 1962 in the Sahara, proved to be more adequate than previous work.

A simpler program, with manual crustal corrections, is used to process the Kern County series of aftershocks, and a clearer picture of tectonic mechanism of the White Wolf fault is obtained.

Shocks in the California region are processed automatically and statistical frequency-depth and energy depth curves are discussed in relation to the tectonics of the area.

Pulsed neutron measurements in two adjacent finite media

The pulsed neutron technique has been used to investigate the decay of thermal neutrons in two adjacent water-borated water finite media. Experiments were performed with a 6x6x6 inches cubic assembly divided in two halves by a thin membrane and filled with pure distilled water on one side and borated water on the other side.

The fundamental decay constant was measured versus the boric acid concentration in the poisoned medium. The experimental results showed good agreement with the predictions of the time dependent diffusion model. It was assumed that the addition of boric acid increases the absorption cross section of the poisoned medium without affecting its diffusion properties: In these conditions, space-energy separability and the concept of an “effective” buckling as derived from diffusion theory were introduced. Their validity was supported by the experimental results.

Measurements were performed with the absorption cross section of the poisoned medium increasing gradually up to 16 times its initial value. Extensive use of the IBM 7090-7094 Computing facility was made to analyze properly the decay data (Frantic Code). Attention was given to the count loss correction scheme and the handling of the statistics involved. Fitting of the experimental results into the analytical form predicted by the diffusion model led to

Ʃ_av = 4721 sec^-1 (±150)

D_o = 35972 cm²sec^-1 (±800) for water at 21˚C

C (given) = 3420 cm⁴sec^-1

These values, when compared with published data, show that the diffusion model is adequate in describing the experiment.

Transonic wind tunnel for investigation of turbomachinery blades

The design of a two-stream wind tunnel was undertaken to allow the simulation and study of certain features of the flow field around the blades of high-speed axial-flow turbomachineries. The mixing of the two parallel streams with designed Mach numbers respectively equal to 1.4 and 0.7 will simulate the transonic Mach number distribution generally obtained along the tips of the first stage blades in large bypass-fan engines.

The GALCIT hypersonic compressor plant will be used as an air supply for the wind tunnel, and consequently the calculations contained in the first chapter are derived from the characteristics and the performance of this plant.

The transonic part of the nozzle is computed by using a method developed by K. O. Friedrichs. This method consists essentially of expanding the coordinates and the characteristics of the flow in power series. The development begins with prescribing, more or less arbitrarily, a Mach number distribution along the centerline of the nozzle. This method has been programmed for an IBM 360 computer to define the wall contour of the nozzle.

A further computation is carried out to correct the contour for boundary layer buildup. This boundary layer analysis included geometry, pressure gradient, and Mach number effects. The subsonic nozzle is calculated {including boundary layer buildup) by using the same computer programs. Finally, the mixing zone downstream of the splitter plate was investigated to prescribe the wall contour correction necessary to ensure a constant-pressure test section.