A theoretical study of solvent effects on Kolbe-Schmitt reaction kinetics

A theoretical DFT study was employed to confirm the Kolbe-Schmitt reaction mechanism and investigate solvent effects on this reaction. The use of a solvent in the Kolbe-Schmitt reaction is desirable to facilitate a homogeneous reaction mixture and potentially improve the reaction rate. The candidate solvents were designed using computer aided molecular design (CAMD) and tested using DFT solvation calculations. The results from the quantum mechanical calculations were then used to determine the rate constants for each elementary step, the overall reaction yields and the corresponding residence time. The methodology was tested on the reaction without solvent, with solvents reported in the literature, and with the designed solvents. The study revealed that in the presence of solvents with high dielectric constant the reaction becomes reversible, leading to low product yields.     

Algebraic nonlinearity and its applications to cryptography

The algebraic nonlinearity of an n-bit boolean function is defined as the degree of the polynomial f(X) Z ₂[x ₁, x ₂,..., x _n] that represents f. We prove that the average degree of an ANF polynomial for an n-bit function is n+o(1). Further, for a balanced n-bit function, any subfunction obtained by holding less than n-[log n]- 1 bits constant is also expected to be nonaffine. A function is partially linear if f(X) has some indeterminates that only occur in terms bounded by degree 1. Boolean functions which can be mapped to partially linear functions via a linear transformation are said to have a linear structure, and are a potentially weak class of functions for cryptography. We prove that the number of n-bit functions that have a linear structure is asymptotic .The author is presently employed by the Distributed System Technology Center, Brisbane, Australia.Project sponsored in part by NSERC operating Grant OGP0121648, and the National Security Agency under Grant Number MDA904-91-H-0012. The United States Government is authorized to reproduce and distribute reprints notwithstanding any copyright notation hereon.     

TreeNetViz: revealing patterns of networks over tree structures

Network data often contain important attributes from various dimensions such as social affiliations and areas of expertise in a social network. If such attributes exhibit a tree structure, visualizing a compound graph consisting of tree and network structures becomes complicated. How to visually reveal patterns of a network over a tree has not been fully studied. In this paper, we propose a compound graph model, TreeNet, to support visualization and analysis of a network at multiple levels of aggregation over a tree. We also present a visualization design, TreeNetViz, to offer the multiscale and cross-scale exploration and interaction of a TreeNet graph. TreeNetViz uses a Radial, Space-Filling (RSF) visualization to represent the tree structure, a circle layout with novel optimization to show aggregated networks derived from TreeNet, and an edge bundling technique to reduce visual complexity. Our circular layout algorithm reduces both total edge-crossings and edge length and also considers hierarchical structure constraints and edge weight in a TreeNet graph. These experiments illustrate that the algorithm can reduce visual cluttering in TreeNet graphs. Our case study also shows that TreeNetViz has the potential to support the analysis of a compound graph by revealing multiscale and cross-scale network patterns.     

Indoor robot gardening: design and implementation

This paper describes the architecture and implementation of a distributed autonomous gardening system with applications in urban/indoor precision agriculture. The garden is a mesh network of robots and plants. The gardening robots are mobile manipulators with an eye-in-hand camera. They are capable of locating plants in the garden, watering them, and locating and grasping fruit. The plants are potted cherry tomatoes enhanced with sensors and computation to monitor their well-being (e.g. soil humidity, state of fruits) and with networking to communicate servicing requests to the robots. By embedding sensing, computation, and communication into the pots, task allocation in the system is de-centrally coordinated, which makes the system scalable and robust against the failure of a centralized agent. We describe the architecture of this system and present experimental results for navigation, object recognition, and manipulation as well as challenges that lie ahead toward autonomous precision agriculture with multi-robot teams.     

IsoGeometric analysis using T-splines on two-patch geometries

We develop optimal approximation estimates for T-splines in the case of geometries obtained by gluing two standard tensor product patches. We derive results both for the T-spline space in the parametric domain and the mapped T-NURBS in the physical one. A set of numerical tests in complete accordance with the theoretical developments is also presented.     

Computer-aided development of a real-time program

The refinement calculus is a well-established theory for formal development of imperative program code and is supported by a number of automated tools. Via a detailed case study, this article shows how refinement theory and tool support can be extended for a program with real-time constraints. The approach adapts a timed variant of the refinement calculus and makes corresponding enhancements to a theorem-prover based refinement tool.     

Query-driven visualization of time-varying adaptive mesh refinement data

The visualization and analysis of AMR-based simulations is integral to the process of obtaining new insight in scientific research. We present a new method for performing query-driven visualization and analysis on AMR data, with specific emphasis on time-varying AMR data. Our work introduces a new method that directly addresses the dynamic spatial and temporal properties of AMR grids that challenge many existing visualization techniques. Further, we present the first implementation of query-driven visualization on the GPU that uses a GPU-based indexing structure to both answer queries and efficiently utilize GPU memory. We apply our method to two different science domains to demonstrate its broad applicability.