Peripheries of molecular projection in three-dimensional space and studies of quantitative structure-activity relationships

A new index, i.e., the periphery representation of the projection of a molecule from 3D space to a 2D plane is described. The results, correlation with toxicity of substituted nitrobenzenes, obtained by using periphery descriptors are much better than that obtained by using the areas (i.e., shadows) of projections of the compounds. Even better results were achieved by using the combination of periphery descriptors and the projections areas as well as the indicated variable K reflecting the action of group NO position on the benzene ring.

Crystallization behaviors of n-nonadecane in confined space: Observation of metastable phase induced by surface freezing

Crystallization and phase transition behaviors of n-nonadecane in microcapsules with a diameter of about 5 mu m were studied with the combination of differential scanning calorimetry ( DSC) and synchrotron radiation X-ray diffraction ( XRD). As evident from the DSC measurement, a surface freezing monolayer, which is formed in the microcapsules before the bulk crystallization, induces a novel metastable rotator phase ( RII), which has not been reported anywhere else. We argue that the existence of the surface freezing monolayer decreases the nucleating potential barrier of the RII phase and induces its appearance, while the lower free energy in the confined geometry turns the transient RII phase to a " long- lived" metastable phase.

Atom space distance and computing of molecular similarity

A mathematical model on computation of molecular similarity was suggested, The algorithmic techniques for measuring the degree of similarity between pairs of three-dimensional chemical molecules was represented by modified interatomic distance matrices. Current work was carried out on Indigo 2 work station with Sybyl software. Four groups of molecules were used to compute the molecules similarity to testing the mathematical model with satisfactory results.

Determination of electron mobility in a blue-emitting alternating block copolymer by space-charge-limited current measurements

In this communication we analyse current versus voltage data obtained using one carrier injection at metal/polymer/metal structures, The used polymer is a soluble blue-emitting alternating block copolymer, Our experimental results demonstrate that the electron current is limited by a large amount of traps with exponential energy distribution in the copolymer. The electron ;mobility of 5.1 x 10(-10) cm(2)/V s is directly determined by space-charge-limited current measurements. The electron mobility is at least three orders of magnitude smaller than that for holes in the copolymer. (C) 1999 Elsevier Science Ltd. All rights reserved.

The intermolecular coupling through space for stacked high spin molecules

Intermolecular ferromagnetic interactions in two stacking models for the dimer of high spin molecules are investigated by means of AM1-CI approach. It is shown that the stability of high spin ground state versus low spin state can be simply traced back to the number and the extent of atoms with reversed signs of pi-spin density in neighboring molecules coupled to each other in shortest distance.

Transformation of accommodation space of the Cretaceous Qingshankou Formation, the Songliao Basin, NE China

Analysis of accommodation space variation during deposition of the Cretaceous Qingshankou Formation in the Songliao Basin, NE China, indicates that accommodation space changed both through time and across the basin as a seesaw movement. The mid-upper Qingshankou Formation is divided into three units. In each unit, changes of accommodation space differ in the southern and northern part of the basin. Increasing accommodation in the southern part is accompanied by a decrease in the northern part, and vice versa. Between the northern and southern basin, there was a neutral belt that is like a fulcrum, called the transformation belt here, where the accommodation did not change to any significant degree. We call this response 'accommodation transformation', whose characteristics are defined by tectonic subsidence analysis, palaeontological and sedimentary analyses. The accommodation increasing belt, decreasing belt, transformation belt and accommodation transformation boundary together constitute the accommodation transformation system. The recognition of accommodation transformation in the Songliao Basin provides a new insight into sequence stratigraphy and might be widely applicable.

Near-Space Wide-Swath Radar Imaging With Multiaperture Antenna

Near-space, defined as the altitude region between 20 and 100 km, offers many capabilities that are not accessible for low Earth-orbit (LEO) satellites or airplanes because it is above storm and not constrained by orbital mechanics and high fuel consumption. Hence, a high flying speed can be obtained for the maneuvering vehicles operating in near-space. This offers a promising solution to simultaneous high-resolution and wide-swath synthetic aperture radar (SAR) imaging. As such, one near-space wide-swath SAR imaging technique is presented in this letter. The system configuration, signal model, and imaging scheme are described. An example near-space SAR system is designed, and its imaging performance is analyzed. Simulation results show that near-space maneuvering vehicle SAR indeed seems to be a promising solution to wide-swath SAR imaging.

Transition Space

Informal causal descriptions of physical systems abound in sources such as encyclopedias, reports and user's manuals. Yet these descriptions remain largely opaque to computer processing. This paper proposes a representational framework in which such descriptions are viewed as providing partial specifications of paths in a space of possible transitions, or transition space. In this framework, the task of comprehending informal causal descriptions emerges as one of completing the specifications of paths in transition space---filling causal gaps and relating accounts of activity varied by analogy and abstraction. The use of the representation and its operations is illustrated in the context of a simple description concerning rocket propulsion.

Automatic Design of a Maglev Controller in State Space

We describe the automatic synthesis of a global nonlinear controller for stabilizing a magnetic levitation system. The synthesized control system can stabilize the maglev vehicle with large initial displacements from an equilibrium, and possesses a much larger operating region than the classical linear feedback design for the same system. The controller is automatically synthesized by a suite of computational tools. This work demonstrates that the difficult control synthesis task can be automated, using programs that actively exploit knowledge of nonlinear dynamics and state space and combine powerful numerical and symbolic computations with spatial-reasoning techniques.

Swimming in Space-Time

Cyclic changes in the shape of a quasi-rigid body on a curved manifold can lead to net translation and/or rotation of the body in the manifold. Presuming space-time is a curved manifold as portrayed by general relativity, translation in space can be accomplished simply by cyclic changes in the shape of a body, without any thrust or external forces.

Shaping Inputs to Reduce Vibration in Flexible Space Structures

Future NASA plans to launch large space strucutres solicit the need for effective vibration control schemes which can solve the unique problems associated with unwanted residual vibration in flexible spacecraft. In this work, a unique method of input command shaping called impulse shaping is examined. A theoretical background is presented along with some insight into the methdos of calculating multiple mode sequences. The Middeck Active Control Experiment (MACE) is then described as the testbed for hardware experiments. These results are shown and some of the difficulties of dealing with nonlinearities are discussed. The paper is concluded with some conclusions about calculating and implementing impulse shaping in complex nonlinear systems.

Representing Knowledge of Large-Scale Space

This dissertation presents a model of the knowledge a person has about the spatial structure of a large-scale environment: the "cognitive map". The functions of the cognitive map are to assimilate new information about the environment, to represent the current position, and to answer route-finding and relative-position problems. This model (called the TOUR model) analyzes the cognitive map in terms of symbolic descriptions of the environment and operations on those descriptions. Knowledge about a particular environment is represented in terms of route descriptions, a topological network of paths and places, multiple frames of reference for relative positions, dividing boundaries, and a structure of containing regions. The current position is described by the "You Are Here" pointer, which acts as a working memory and a focus of attention. Operations on the cognitive map are performed by inference rules which act to transfer information among different descriptions and the "You Are Here" pointer. The TOUR model shows how the particular descriptions chosen to represent spatial knowledge support assimilation of new information from local observations into the cognitive map, and how the cognitive map solves route-finding and relative-position problems. A central theme of this research is that the states of partial knowledge supported by a representation are responsible for its ability to function with limited information of computational resources. The representations in the TOUR model provide a rich collection of states of partial knowledge, and therefore exhibit flexible, "common-sense" behavior.

Motor Control and Learning by the State Space Model

A model is presented that deals with problems of motor control, motor learning, and sensorimotor integration. The equations of motion for a limb are parameterized and used in conjunction with a quantized, multi-dimensional memory organized by state variables. Descriptions of desired trajectories are translated into motor commands which will replicate the specified motions. The initial specification of a movement is free of information regarding the mechanics of the effector system. Learning occurs without the use of error correction when practice data are collected and analyzed.

Using an Outdoor Learning Space to Teach Sustainability and Material Processes in HE product Design.

The world is facing environmental changes that are increasingly affecting how we think about manufacturing, the consumption of products and use of resources. Within the HE product design community, thinking and designing sustainability’ has evolved to become a natural part of the curriculum. Paradoxical as the rise in awareness of sustainability increases there is growing concern within HE product design of the loss of workshop facilities and as a consequence a demise in teaching traditional object-making skills and material experimentation. We suggest the loss of workshops and tangible ‘learning by making skills’ also creates a lost opportunity for a rich learning resource to address sustainable thinking, design and manufacture ‘praxis’ within HE design education. Furthermore, as learning spaces are frequently discussed in design research, there seems to be little focus on how the use of an outdoor environment might influence learning outcomes particularly with regard to material teaching and sustainability. This 'case study' of two jewellery workshops, used outdoor learning spaces to explore both its impact on learning outcomes and to introduce some key principles of sustainable working methodologies and practices. Academics and students mainly from Norway and Scotland collaborated on this international research project. Participants made models from disposable packaging materials, which were cast in tin, in the sand on a local beach, using found timber to create a heat source for melting the metal. This approach of using traditional making skills, materials and nature was found to be a relevant contribution to a sustainable discourse.

A Framework for the Scoring of Operators on the Search Space of Equivalence Classes of Bayesian Network Structures

R. Daly and Q. Shen. A Framework for the Scoring of Operators on the Search Space of Equivalence Classes of Bayesian Network Structures. Proceedings of the 2005 UK Workshop on Computational Intelligence, pages 67-74.