New Imperfect Conjugate Gradient Algorithm

We present a method which generates conjugate search directions and maintains the quadratic convergence property, when applied to a quadratic function, even when the line searches are not exact. The method is similar to that given by Dixon, but needs one less vector store. When the method is applied to a number of general functions of different dimensionality, results show the efficiency of the method.     

Toughening of epoxies via craze-like damage

The fracture behavior of a core-shell rubber (CSR) modified epoxy is investigated using both fracture mechanics and microscopy tools. The CSR-modified epoxy is found to be toughened via numerous line-array cavitations of the CSR particles, followed by plastic flow of the epoxy matrix. The toughening effect via the above craze-like damage process is found to be as effective as that of the well-known widespread rubber cavitation/matrix shear yielding mechanisms. The conditions for triggering the craze-like damage appear to be both stress state and rubber concentration dependent. The type of rubber tougheners utilized also plays a critical role in triggering this rather unusual craze-like damage in epoxy systems. © 1993 John Wiley & Sons, Inc.     

Preparation and Eh--pH diagrams of Fe(II)--Fe(III) green rust compounds; hyperfine interaction characteristics and stoichiometry of hydroxy-chloride, -sulphate and -carbonate

Fe(II)--Fe(III) hydroxy-chloride, -sulphate and -carbonate were prepared by oxidation of a ferrous hydroxide precipitate in anion-containing aqueous solutions. The compounds are characterized by monitoring the redox potential E_h and the pH of stochiometric suspension vs time with the appropriate concentration ratios. X-ray diffraction allows us to characterize the crystal structure by distinguishing “green rust one” (GR1) from “green rust two” (GR2). Since green rusts (GRs) are of a pyroaurite-sjögrenite-like structure, i.e., consisting of intercalated foreign anions and water molecules in the interlayers between the brucite-like layers of Fe(OH)₂, their chemical formulae can be determined from the Mössbauer spectra. Three quadrupole doublets are observed: D₁ and D₂ correspond to a ferrous state with isomershift IS of about 1.27 mm s^-1 and quadrupole splittings QS of about 2.85 and 2.60 mm s^-1, respectively, whereas D₃ corresponds to a ferric state with IS and QS of about 0.4 mm s^-1. The hyperfine parameters of these doublets are similar from one green rust to another but their intensity ratios vary considerably. Finally, E_h and pH equilibrium diagrams of the Fe species in the presence of chloride, sulphate and carbonate anions contained within the water solution are drawn and the thermodynamic conditions of existence and degrees of oxidation of green rusts are discussed.     

Fixed-frequency and threshold molecular photoelectron spectra of S 1s, Si 1s and Cl 1s core levels

Fixed-frequency and threshold photoelectron spectra have been recorded for ionization from the S ls shells in SF₆, CS₂ and COS, the Si 1s shells in SiH₄ and SiCl₄ and the Cl 1s shell in SiCl₄ using synchrotron radiation. Fixed-frequency spectra generally showed a single strong ionization feature with associated weak satellite structure due to excited ionized states. Threshold spectra closely resembled X-ray absorption spectra but with an additional feature due to direct ionization. In cases where resonant process enhanced the NEXAFS spectrum direct ionization was not observed.     

Direct SCF structure optimization of large molecules on networks of workstations

A program to optimize the structure of large molecules at the Hartree–Fock level of theory running concurrently on a network of workstations is presented. Problems encountered in obtaining nearly optimal speedup and their solutions are discussed. A simple scheduling algorithm is presented that enables up to 99.5% of the code to run in parallel. © 1993 John Wiley & Sons, Inc.