Research and development of catalytic processes for petroleum and natural gas conversions in the Dalian Institute of Chemical Physics

The Dalian Institute of Chemical Physics (DICP) of the Chinese Academy of Sciences has a long history in the R&D of catalysts and catalytic processes for petroleum and natural gas conversions in China. In this paper, results and features of some commercialized petrochemical catalysts and processes as well as newly developed processes for natural gas conversion in the pilot-plant stage are described. (C) 1999 Elsevier Science B.V. All rights reserved.

Curved Inertia Frames: Visual Attention and Perceptual Organization Using Convexity and Symmetry

In this paper we present an approach to perceptual organization and attention based on Curved Inertia Frames (C.I.F.), a novel definition of "curved axis of inertia'' tolerant to noisy and spurious data. The definition is useful because it can find frames that correspond to large, smooth, convex, symmetric and central parts. It is novel because it is global and can detect curved axes. We discuss briefly the relation to human perception, the recognition of non-rigid objects, shape description, and extensions to finding "features", inside/outside relations, and long- smooth ridges in arbitrary surfaces.

Naive Physics, Event Perception, Lexical Semantics, and Language Acquisition

This thesis proposes a computational model of how children may come to learn the meanings of words in their native language. The proposed model is divided into two separate components. One component produces semantic descriptions of visually observed events while the other correlates those descriptions with co-occurring descriptions of those events in natural language. The first part of this thesis describes three implementations of the correlation process whereby representations of the meanings of whole utterances can be decomposed into fragments assigned as representations of the meanings of individual words. The second part of this thesis describes an implemented computer program that recognizes the occurrence of simple spatial motion events in simulated video input.

Titanium species in titanium silicalite TS-1 prepared by hydrothermal method

The titanium species existing in titanium silicalite TS-1, which is prepared by hydrothermal method, were investigated using chemical analysis, XRD, FT-IR, Si-29 MAS NMR, UV-VIS, ESR. It has been observed that several kinds of titanium species may exist in titanium silicalite. The form that titanium atoms incorporate into the framework of titanium silicalite synthesized using tetrapropylammonium bromide (TPABr) as template differs from that using the classical method. But, the symmetry of titanium silicalite, changes from monoclinic to orthorhombic with the increase of titanium content in both methods. The Ti-O-2(-) originated from framework titanium and H2O2 has the moderate stability and may be active site in oxidation reaction. TS-1 synthesized using TPABr as template does not contain anatase, but contains a kind of partly condensed titanium species with six-fold coordination. The titanium species may correspond to 270-280 mn band in UV-VIS spectra and also can form Ti-O-2(-). But, this kind of Ti-O-2(-) is very stable and cannot be catalytic active site. So, the six-fold coordination titanium species may be inactive in both the oxidation reaction and the decomposition of H2O2. The hypothesis has been further proved by the phenomena that the titanium species is easily washed off using acid, and acid treating will not influence the catalytic performance of TS-1. (C) 2001 Elsevier Science B.V. All rights reserved.

Ab initio configuration-interaction study of the ground and low-lying electronic states of NiI

For the first time, we have studied the potential-energy curves, spectroscopic terms, vibrational levels, and the spectroscopic constants of the ground and low-lying excited states of NiI by employing the complete active space self-consistent-field method with relativistic effective core potentials followed by multireference configuration-interaction calculations. We have identified six low-lying electronic states of NiI with doublet spin multiplicities, including three states of Delta symmetry and three states of Pi symmetry of the molecule within 15 000 cm(-1). The lowest (2)Delta state is identified as the ground state of NiI, and the lowest (2)Pi state is found at 2174.56 cm(-1) above it. These results fully support the previous conclusion of the observed spectra although our computational energy separation of the two states is obviously larger than that of the experimental values. The present calculations show that the low-lying excited states [13.9] (2)Pi and [14.6] (2)Delta are 3 (2)Pi and 3 (2)Delta electronic states of NiI, respectively. Our computed spectroscopic terms, vibrational levels, and spectroscopic constants for them are in good agreement with the experimental data available at present. In the present work we have not only suggested assignments for the observed states but also computed more electronic states that are yet to be observed experimentally. (c) 2005 American Institute of Physics.

Instabilities in two-dimensional flower and chain clusters of bubbles

M.A. Fortes et al., Instabilities in two-dimensional flower and chain clusters of bubbles, Colloids and Surfaces A: Physicochemical and Engineering Aspects Volume 309, Issues 1-3, 1 November 2007, Pages 64-70 A Collection of Papers Presented at the 6th Eufoam Conference, Potsdam, Germany, 2-6 July, 2006

Drainage induced convection rolls in foams

Hutzler, S., Cox, S.J., Janiaud, E. and Weaire, D. (2007) Drainage induced convection rolls in foams. Colloids and Surfaces A: Physicochemical and Engineering Aspects Volume 309, Issues 1-3, 1 November 2007, Pages 33-37 A Collection of Papers Presented at the 6th Eufoam Conference, Potsdam, Germany, 2-6 July, 2006 Sponsorship: European Space Agency (14914/02/NL/SH, 14308/00/NL/SG) (AO-99-031) CCN 002 MAP Project AO-99-075); Science Foundation Ireland (RFP 05/RFP/PHY0016); Royal Society; UWA Learned Societies.

Azimuthal Impact Directions from Oblique Impact Crater Morphology

Cook, Anthony; Wallis, D.; Burchell, M.J.; Solomon, C.J., (2005) 'Azimuthal Impact Directions from Oblique Impact Crater Morphology', Monthly Notices of the Royal Astronomical Society 359(3) pp.1137-1149 RAE2008

Two closely coupled lasers, dynamics & applications

The dynamics of two mutually coupled identical single-mode semi-conductor lasers are theoretically investigated. For small separation and large coupling between the lasers, symmetry-broken one-colour states are shown to be stable. In this case the light output of the lasers have significantly different intensities whilst at the same time the lasers are locked to a single common frequency. For intermediate coupling we observe stable two-colour states, where both single-mode lasers lase simultaneously at two optical frequencies which are separated by up to 150 GHz. For low coupling but possibly large separation, the frequency of the relaxation oscillations of the freerunning lasers defines the dynamics. Chaotic and quasi-periodic states are identified and shown to be stable. For weak coupling undamped relaxation oscillations dominate where each laser is locked to three or more odd number of colours spaced by the relaxation oscillation frequency. It is shown that the instabilities that lead to these states are directly connected to the two colour mechanism where the change in the number of optical colours due to a change in the plane of oscillation. At initial coupling, in-phase and anti-phase one colour states are shown to emerge from “on” uncoupled lasers using a perturbation method. Similarly symmetry-broken one-colour states come from considering one free-running laser initially “on” and the other laser initially “off”. The mechanism that leads to a bi-stability between in-phase and anti-phase one-colour states is understood. Due to an equivariant phase space symmetry of being able to exchange the identical lasers, a symmetric and symmetry-broken variant of all states mentioned above exists and is shown to be stable. Using a five dimensional model we identify the bifurcation structure which is responsible for the appearance of symmetric and symmetry-broken one-colour, symmetric and symmetry-broken two-colour, symmetric and symmetry-broken undamped relaxation oscillations, symmetric and symmetry-broken quasi-periodic, and symmetric and symmetry-broken chaotic states. As symmetry-broken states always exist in pairs, they naturally give rise to bi-stability. Several of these states show multistabilities between symmetric and symmetry-broken variants and among states. Three memory elements on the basis of bi-stabilities in one and two colour states for two coupled single-mode lasers are proposed. The switching performance of selected designs of optical memory elements is studied numerically.

Comparison of the NMR enantiodifferentiation of a chiral ruthenium(II) complex of C2 symmetry using the TRISPHAT anion and a lanthanide shift reagent

The tris[tetrachlorobenzenediolato]phosphate(v) anion (TRISPHAT) is known to be an efficient NMR chiral shift agent for various chiral cationic species. Here we compare the efficiency of TRISPHAT and of a chiral lanthanide shift reagent for the determination of the enantiomeric purity of the chiral building block [Ru(phen)[2]PY[2]][2][+] which possesses C[2] symmetry. We also discuss our results in terms of the geometry of interaction between the Ru(II) complex and the TRISPHAT anion.

Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness.

It is known that the exact density functional must give ground-state energies that are piecewise linear as a function of electron number. In this work we prove that this is also true for the lowest-energy excited states of different spin or spatial symmetry. This has three important consequences for chemical applications: the ground state of a molecule must correspond to the state with the maximum highest-occupied-molecular-orbital energy, minimum lowest-unoccupied-molecular-orbital energy, and maximum chemical hardness. The beryllium, carbon, and vanadium atoms, as well as the CH(2) and C(3)H(3) molecules are considered as illustrative examples. Our result also directly and rigorously connects the ionization potential and electron affinity to the stability of spin states.

Structural manifestation of the delocalization error of density functional approximations: C(4N+2) rings and C(20) bowl, cage, and ring isomers.

The ground state structure of C(4N+2) rings is believed to exhibit a geometric transition from angle alternation (N < or = 2) to bond alternation (N > 2). All previous density functional theory (DFT) studies on these molecules have failed to reproduce this behavior by predicting either that the transition occurs at too large a ring size, or that the transition leads to a higher symmetry cumulene. Employing the recently proposed perspective of delocalization error within DFT we rationalize this failure of common density functional approximations (DFAs) and present calculations with the rCAM-B3LYP exchange-correlation functional that show an angle-to-bond-alternation transition between C(10) and C(14). The behavior exemplified here manifests itself more generally as the well known tendency of DFAs to bias toward delocalized electron distributions as favored by Huckel aromaticity, of which the C(4N+2) rings provide a quintessential example. Additional examples are the relative energies of the C(20) bowl, cage, and ring isomers; we show that the results from functionals with minimal delocalization error are in good agreement with CCSD(T) results, in contrast to other commonly used DFAs. An unbiased DFT treatment of electron delocalization is a key for reliable prediction of relative stability and hence the structures of complex molecules where many structure stabilization mechanisms exist.

Cyclic Pursuit: Symmetry, Reduction and Nonlinear Dynamics

In this dissertation, we explore the use of pursuit interactions as a building block for collective behavior, primarily in the context of constant bearing (CB) cyclic pursuit. Pursuit phenomena are observed throughout the natural environment and also play an important role in technological contexts, such as missile-aircraft encounters and interactions between unmanned vehicles. While pursuit is typically regarded as adversarial, we demonstrate that pursuit interactions within a cyclic pursuit framework give rise to seemingly coordinated group maneuvers. We model a system of agents (e.g. birds, vehicles) as particles tracing out curves in the plane, and illustrate reduction to the shape space of relative positions and velocities. Introducing the CB pursuit strategy and associated pursuit law, we consider the case for which agent i pursues agent i+1 (modulo n) with the CB pursuit law. After deriving closed-loop cyclic pursuit dynamics, we demonstrate asymptotic convergence to an invariant submanifold (corresponding to each agent attaining the CB pursuit strategy), and proceed by analysis of the reduced dynamics restricted to the submanifold. For the general setting, we derive existence conditions for relative equilibria (circling and rectilinear) as well as for system trajectories which preserve the shape of the collective (up to similarity), which we refer to as pure shape equilibria. For two illustrative low-dimensional cases, we provide a more comprehensive analysis, deriving explicit trajectory solutions for the two-particle "mutual pursuit" case, and detailing the stability properties of three-particle relative equilibria and pure shape equilibria. For the three-particle case, we show that a particular choice of CB pursuit parameters gives rise to remarkable almost-periodic trajectories in the physical space. We also extend our study to consider CB pursuit in three dimensions, deriving a feedback law for executing the CB pursuit strategy, and providing a detailed analysis of the two-particle mutual pursuit case. We complete the work by considering evasive strategies to counter the motion camouflage (MC) pursuit law. After demonstrating that a stochastically steering evader is unable to thwart the MC pursuit strategy, we propose a (deterministic) feedback law for the evader and demonstrate the existence of circling equilibria for the closed-loop pursuer-evader dynamics.