Golden-rule treatment on the ClO/ClO+ electron-transfer system

The structures, properties and electron transfer reactivity of the ClO/ClO+ coupling system are studied in this paper at ab initio (HF and MP2) levels and the density functional theory (DFT: B3LYP, B3P86, B3PW91) levels employing 6311 + G(3df) basis set and on the basis of the golden-rule of the time-dependent perturbation theory. Investigations indicate that the results got from the B3LYP method employing 6-311 + G(3df) basis set is in excellent agreement with the experiment. The activation energies, the stabilization energies and the electronic coupling matrix elements have also been calculated by using the B3LYP/6-311 + G(3df) method, and then the electron transfer rates are determined at this level. The electronic coupling matrix element of EC.6 is very small, only 0.03 kcal/mol, while that of EC.7 is the biggest, being 12.41 kcal/mol, the corresponding electron transfer rate is also the fastest among these seven encounter complexes. The averaged electron transfer rate is about 1.672 X 10(11) M-1 s(-1). It is indicated that the structures optimized by B3LYP method are more reliable than the results got from the other four methods. It also testified that the electronic coupling matrix element is the vital factor that significantly affects the electron transfer rate. (C) 2003 Elsevier B.V. All rights reserved.

Theoretical study on the ClO/ClO- system electron-transfer reactivity by the golden-rule

The structures, properties and electron transfer reactivity of the ClO/ClO- coupling system are studied in this paper at ab initio (UHF and UMP2) levels and the Density Functional Theory (DFT: UB3LYP, UB3P86, UB3PW91) levels employing 6311 + G(3df) basis set and on the basis of the Golden-rule of the time-dependent perturbation theory. Investigations indicate that the results obtained using the UB3LYP method employing 6-311 + G(3df) basis set is in excellent agreement with the experiment. For this coupling system, six stable coupling modes have been found which correspond to six different encounter complexes and denote six different electron transfer mechanism: four O-O directly linked structures (one collinear: D-h, one anti-parallel: C-s, two twist: C-2) and two Cl-O linked structures (cis- and anti- C-s structures). The activation energies, the stabilization energies and the electronic coupling matrix elements have also been calculated for the electron transfer reactions via these six different mechanism at the UB3LYP/6-311 + G(3df) level, and then the electron transfer rates are determined at the same level. The most favorable coupling mode to the electron transfer is the anti-parallel mechanism. The averaged electron transfer rate is about 5.58 X 10(11) M-1 s(-1). It is also implied that the B3LYP method can give more reasonable results for the electron transfer reactivity of this system. (C) 2003 Elsevier B.V. All rights reserved.

Theoretical estimation of thermodynamic properties of the system PS/PPO on the basis of modified combining rule of Sanchez-Lacombe lattice fluid model

The three scaling parameters described in Sanchez-Lacombe lattice fluid theory (SLLFT), T*, P* and rho* of pure polystyrene (PS), pure poly(2,6-dimethyl-1,4-phenylene oxide) (PPO) and their mixtures are obtained by fitting corresponding experimental pressure volume-temperature data with equation-of-state of SLLFT. A modified combining rule in SLLFT used to match the volume per mer, v* of the PS/PPO mixtures was advanced and the enthalpy of mixing and Flory-Huggins (FH) interaction parameter were calculated using the new rule. It is found that the difference between the new rule and the old one presented by Sanchez and Lacombe is quite small in the calculation of the enthalpy of mixing and FH interaction parameter and the effect of volume-combining rule on the calculation of thermodynamic properties is much smaller than that of energy-combining rule. But the relative value of interaction parameter changes much due to the new volume-based combining rule. This effect can affect the position of phase diagram very much, which is reported elsewhere [Macromolecules 34 (2001) 6291]

A rule to design high spin molecules with hetero-spin centers

The series of biradicals with m-phenylene coupling unit and hetero-spin centers were calculated compared with those possessing home-spin centers using AM1-CI method. A simple rule was proposed to design high spin molecules with ferromagnetic coupling unit and hetero-spin centers. Two neutral (or charged) hetero-spin centers resulted in high spin ground state, one neutral and another charged hetero-spin centers correspond to low spin ground state. The latter was ascribed to the huge splitting of two partially occupied molecular orbitals.

Heuristics for protecting competitive knowledge in association rule mining.

2006

An integrated firewall policy validation tool.

Security policies are increasingly being implemented by organisations. Policies are mapped to device configurations to enforce the policies. This is typically performed manually by network administrators. The development and management of these enforcement policies is a difficult and error prone task. This thesis describes the development and evaluation of an off-line firewall policy parser and validation tool. This provides the system administrator with a textual interface and the vendor specific low level languages they trust and are familiar with, but the support of an off-line compiler tool. The tool was created using the Microsoft C#.NET language, and the Microsoft Visual Studio Integrated Development Environment (IDE). This provided an object environment to create a flexible and extensible system, as well as simple Web and Windows prototyping facilities to create GUI front-end applications for testing and evaluation. A CLI was provided with the tool, for more experienced users, but it was also designed to be easily integrated into GUI based applications for non-expert users. The evaluation of the system was performed from a custom built GUI application, which can create test firewall rule sets containing synthetic rules, to supply a variety of experimental conditions, as well as record various performance metrics. The validation tool was created, based around a pragmatic outlook, with regard to the needs of the network administrator. The modularity of the design was important, due to the fast changing nature of the network device languages being processed. An object oriented approach was taken, for maximum changeability and extensibility, and a flexible tool was developed, due to the possible needs of different types users. System administrators desire, low level, CLI-based tools that they can trust, and use easily from scripting languages. Inexperienced users may prefer a more abstract, high level, GUI or Wizard that has an easier to learn process. Built around these ideas, the tool was implemented, and proved to be a usable, and complimentary addition to the many network policy-based systems currently available. The tool has a flexible design and contains comprehensive functionality. As opposed to some of the other tools which perform across multiple vendor languages, but do not implement a deep range of options for any of the languages. It compliments existing systems, such as policy compliance tools, and abstract policy analysis systems. Its validation algorithms were evaluated for both completeness, and performance. The tool was found to correctly process large firewall policies in just a few seconds. A framework for a policy-based management system, with which the tool would integrate, is also proposed. This is based around a vendor independent XML-based repository of device configurations, which could be used to bring together existing policy management and analysis systems.

Rough set feature selection and rule induction for prediction of malignancy degree in brain glioma

X. Wang, J. Yang, R. Jensen and X. Liu, 'Rough Set Feature Selection and Rule Induction for Prediction of Malignancy Degree in Brain Glioma,' Computer Methods and Programs in Biomedicine, vol. 83, no. 2, pp. 147-156, 2006.

Data-driven fuzzy rule generation and its application for student academic performance evaluation

K. Rasmani and Q. Shen. Data-driven fuzzy rule generation and its application for student academic performance evaluation. Applied Intelligence, 25(3):305-319, 2006.

Iterative vs Simultaneous Fuzzy Rule Induction

M. Galea and Q. Shen. Iterative vs Simultaneous Fuzzy Rule Induction. Proceedings of the 14th International Conference on Fuzzy Systems, pages 767-772.

Subsethood-based Fuzzy Rule Models and their Application to Student Performance

K. Rasmani and Q. Shen. Subsethood-based Fuzzy Rule Models and their Application to Student Performance Classification. Proceedings of the 14th International Conference on Fuzzy Systems, pages 755-760, 2005.

Modifying weighted fuzzy subsethood-based rule models with fuzzy quantifiers

K. Rasmani and Q. Shen. Modifying weighted fuzzy subsethood-based rule models with fuzzy quantifiers. Proceedings of the 13th International Conference on Fuzzy Systems, pages 1679-1684, 2004

Encouraging Complementary Fuzzy Rules within Iterative Rule Learning

M. Galea, Q. Shen and V. Singh. Encouraging Complementary Fuzzy Rules within Iterative Rule Learning. Proceedings of the 2005 UK Workshop on Computational Intelligence, pages 15-22.

The Impact of the Oil Industry on Water in Nigeria: How Adequate is the Law and its Enforcement?

Engobo, E., The Impact of the Oil Industry on Water in Nigeria: How Adequate is the Law and its Enforcement? 1 Benin Journal of Public Law (2003) 88-112 RAE2008