Computational and dynamic NMR investigation of 2,2-dimesityl-1,1,1,3,3,3-hexamethyltrisilane

The structure and rotational barrier for the mesityl-silicon bond of 2,2-dimesityl-1,1,1,3,3,3-hexamethyltrisilane have been investigated by ¹H- and ¹³C-variable temperature nuclear magnetic resonance (NMR) as well as by density functional theory structural calculations. The calculations show that the lowest energy structure has C₂ symmetry with nonequivalent ortho methyl groups, consistent with the crystal structure and solution NMR. The nonequivalent ortho methyl groups exchange through a C_s transition state with a calculated relative free energy of 11.0 kcal mol⁻¹. The barrier for this rotation found by dynamic NMR is 13.4 ± 0.2 kcal mol⁻¹ at 298 K.     

Dynamic Point Location in General Subdivisions

The dynamic planar point location problem is the task of maintaining a dynamic set S of n nonintersecting (except possibly at endpoints) line segments in the plane under the following operations:

• Locate (: point): Report the segment immediately above , i.e., the first segment intersected by an upward vertical ray starting at ;

• Insert (: segment): Add segment to the collection of segments;

• Delete (: segment): Remove segment from the collection of segments.

We present a solution which requires space O(n) and has query and insertion time O(log n log log n) and deletion time O(log²n). The bounds for insertions and deletions are amortized. A query time below O(log²n) was previously only known for monotone subdivisions and subdivisions consisting of horizontal segments and required nonlinear space.     

Packing Non-Zero A-Paths In Group-Labelled Graphs

Let G=(V,E) be an oriented graph whose edges are labelled by the elements of a group Γ and let A⊂V. An A-path is a path whose ends are both in A. The weight of a path P in G is the sum of the group values on forward oriented arcs minus the sum of the backward oriented arcs in P. (If Γ is not abelian, we sum the labels in their order along the path.) We are interested in the maximum number of vertex-disjoint A-paths each of non-zero weight. When A = V this problem is equivalent to the maximum matching problem. The general case also includes Mader's S-paths problem. We prove that for any positive integer k, either there are k vertex-disjoint A-paths each of non-zero weight, or there is a set of at most 2k −2 vertices that meets each of the non-zero A-paths. This result is obtained as a consequence of an exact min-max theorem. These results were obtained at a workshop on Structural Graph Theory at the PIMS Institute in Vancouver, Canada. This research was partially conducted during the period the first author served as a Clay Mathematics Institute Long-Term Prize Fellow.     

Molecular flow and wall collision age distributions

The use of storage cells has become a standard technique for internal gas targets in conjunction with high energy storage rings. In case of spin-polarized hydrogen and deuterium gas targets the interaction of the injected atoms with the walls of the storage cell can lead to depolarization and recombination. Thus the number of wall collisions of the atoms in the target gas is important for modeling the processes of spin relaxation and recombination. It is shown in this article that the diffusion process of rarefied gases in long tubes or storage cells can be described with the help of the one-dimensional diffusion equation. Mathematical methods are presented that allow one to calculate collision age distributions (CAD) and their moments analytically. These methods provide a better understanding of the different aspects of diffusion than Monte Carlo calculations. Additionally it is shown that measurements of the atomic density or polarization of a gas sample taken from the center of the tube allow one to determine the possible range of the corresponding density weighted average values along the tube. The calculations are applied to the storage cell geometry of the HERMES internal polarized hydrogen and deuterium gas target. Received 9 July 2001 and Received in final form 18 September 2001     

Development and applications of an on-line thermal neutron prompt-gamma element analysis system

This paper introduces the principles, instrumentation, implementation, and industrial applications of an on-line thermal neutron prompt-gamma element analysis system (using a²⁵²Cf neutron source, Am–Be neutron source, or neutron generator). The energy resolution of the system at the H prompt-gamma full-energy photopeak (2.22325 MeV) is 3.6 keV. The concentration measurement error of Al₂O₃, FeO₃, CaO, and SiO₂ is ±0.3%, ±0.1%, ±0.4%, and ±0.4%, respectively. The system has been tested on-site at both the Shandong and the Zhengzhou Aluminium Works. Our preliminary on-site measurements confirm that the stability, reliability, measurement range, and accuracy of the system can meet the requirements of the aluminium production process. Facilitation of this measurement at aluminium plants is expected to reduce plant costs by over 3 million dollars annually through reduced energy consumption, more rapid qualification of pulps being mixed during the production process, and in reduced labor costs.Other participants of Shandong and Zhenghou Aluminium Works are: Wang Aili, Zengshen, Dei Jianguo and Lu Jinnan, Wang Deyu, Jin Hequan.     

Extending an edge-coloring

When can a k-edge-coloring of a subgraph K of a graph G be extended to a k-edge-coloring of G? One necessary condition is that for all X ? E(G) - E(K), where μ_i(X) is the maximum cardinality of a subset of X whose union with the set of edges of K colored i is a matching. This condition is not sufficient in general, but is sufficient for graphs of very simple structure. We try to locate the border where sufficiency ends.