Pseudo-epitaxial C60 films prepared by a hot-wall method

We have used both reflection-geometry and grazing-incidence-geometry X-ray scattering to study thin films of C₆₀ evaporated onto mica substrates via a hot-wall technique. The growth mode yields close-packed C₆₀ planes, which are parallel to the substrate surface and which exhibit out-of-plane correlation lengths of 850 Å. In the film plane the C₆₀ is at best pseudo-epitaxial, with a 0.9° distribution of crystallite orientations, a 450 Å in-plane correlation length, and a 3.7% lattice mismatch, better than obtained by other thin film techniques but far from the accepted definition of single crystal thin film epitaxy.     

The “corset effect” of spin-lattice relaxation in polymer melts confined in nanoporous media

Linear polyethylene oxides with molecular weightsM _w of 1665 and 10170 confined in pores with variable diameters in a solid methacrylate matrix were studied by proton field-cycling nuclear magnetic resonance relaxometry. The pore diameter was varied in the range of 9–57 nm. In all cases, the spin-lattice relaxation time shows a frequency dependence close toT ₁∞ v^3/4 in the range ofv=3·10^?1-2·10¹ MHz as predicted by the tube-reptation model. This protonT ₁ dispersion essentially reproduces that found in a previous deuteron study (R. Kimmich, R.-O. Seitter, U. Beginn, M. Möller, N. Fatkullin: Chem. Phys. Lett. 307, 147, 1999). As a feature particularly characteristic for reptation, this finding suggests that reptation is the dominating chain dynamics mechanism under pore confinement in the corresponding time range. The absolute values of the spin-lattice relaxation times indicate that the diameter of the effective tubes in which reptation occurs is much smaller than the pore diameters on the time scale of spin-lattice relaxation experimens. An estimation leads to a valued ^*～0.5 nm. The impenetrability of the solid pore walls, the uncrossability of polymer chains (“excluded volume”) and the low value of the compressibility in polymer melts create the “corset effect” which reduces the lateral motions of polymer chains to a microscopic scale of only a few tenths of a nanometer.     

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.     

Searching for extensible Korobov rules

Extensible lattice sequences have been proposed and studied in [F.J. Hickernell, H.S. Hong, Computing multivariate normal probabilities using rank-1 lattice sequences, in: G.H. Golub, S.H. Lui, F.T. Luk, R.J. Plemmons (Eds.), Proceedings of the Workshop on Scientific Computing (Hong Kong), Singapore, Springer, Berlin, 1997, pp. 209–215; F.J. Hickernell, H.S. Hong, P. L’Ecuyer, C. Lemieux, Extensible lattice sequences for quasi-Monte Carlo quadrature, SIAM J. Sci. Comput. 22 (2001) 1117–1138; F.J. Hickernell, H.Niederreiter, The existence of good extensible rank-1 lattices, J. Complexity 19 (2003) 286–300]. For the special case of extensible Korobov sequences, parameters can be found in [F.J. Hickernell, H.S. Hong, P. L’Ecuyer, C.Lemieux, Extensible lattice sequences for quasi-Monte Carlo quadrature, SIAM J. Sci. Comput. 22 (2001) 1117–1138]. The searches made to obtain these parameters were based on quality measures that look at several projections of the lattice. Because it is often the case in practice that low-dimensional projections are very important, it is of interest to find parameters for these sequences based on measures that look more closely at these projections. In this paper, we prove the existence of “good” extensible Korobov rules with respect to a quality measure that considers two-dimensional projections. We also report results of experiments made on different problems where the newly obtained parameters compare favorably with those given in [F.J. Hickernell, H.S. Hong, P. L’Ecuyer, C. Lemieux, Extensible lattice sequences for quasi-Monte Carlo quadrature, SIAM J. Sci. Comput. 22 (2001) 1117–1138].