Quantum transition state theory and solving a first order master equation for complex reactions numerically

The field of chemical kinetics is an exciting and active field. The prevailing theories make a number of simplifying assumptions that do not always hold in actual cases. Another current problem concerns a development of efficient numerical algorithms for solving the master equations that arise in the description of complex reactions. The objective of the present work is to furnish a completely general and exact theory of reaction rates, in a form reminiscent of transition state theory, valid for all fluid phases and also to develop a computer program that can solve complex reactions by finding the concentrations of all participating substances as a function of time. To do so, the full quantum scattering theory is used for deriving the exact rate law, and then the resulting cumulative reaction probability is put into several equivalent forms that take into account all relativistic effects if applicable, including one that is strongly reminiscent of transition state theory, but includes corrections from scattering theory. Then two programs, one for solving complex reactions, the other for solving first order linear kinetic master equations to solve them, have been developed and tested for simple applications.

Formal verification and testing of software architectural models

Ensuring the correctness of software has been the major motivation in software research, constituting a Grand Challenge. Due to its impact in the final implementation, one critical aspect of software is its architectural design. By guaranteeing a correct architectural design, major and costly flaws can be caught early on in the development cycle. Software architecture design has received a lot of attention in the past years, with several methods, techniques and tools developed. However, there is still more to be done, such as providing adequate formal analysis of software architectures. On these regards, a framework to ensure system dependability from design to implementation has been developed at FIU (Florida International University). This framework is based on SAM (Software Architecture Model), an ADL (Architecture Description Language), that allows hierarchical compositions of components and connectors, defines an architectural modeling language for the behavior of components and connectors, and provides a specification language for the behavioral properties. The behavioral model of a SAM model is expressed in the form of Petri nets and the properties in first order linear temporal logic.^ This dissertation presents a formal verification and testing approach to guarantee the correctness of Software Architectures. The Software Architectures studied are expressed in SAM. For the formal verification approach, the technique applied was model checking and the model checker of choice was Spin. As part of the approach, a SAM model is formally translated to a model in the input language of Spin and verified for its correctness with respect to temporal properties. In terms of testing, a testing approach for SAM architectures was defined which includes the evaluation of test cases based on Petri net testing theory to be used in the testing process at the design level. Additionally, the information at the design level is used to derive test cases for the implementation level. Finally, a modeling and analysis tool (SAM tool) was implemented to help support the design and analysis of SAM models. The results show the applicability of the approach to testing and verification of SAM models with the aid of the SAM tool.^

Information systems to support decision-making in *construction owner organizations: A data warehousing approach

Construction organizations typically deal with large volumes of project data containing valuable information. It is found that these organizations do not use these data effectively for planning and decision-making. There are two reasons. First, the information systems in construction organizations are designed to support day-to-day construction operations. The data stored in these systems are often non-validated, non-integrated and are available in a format that makes it difficult for decision makers to use in order to make timely decisions. Second, the organizational structure and the IT infrastructure are often not compatible with the information systems thereby resulting in higher operational costs and lower productivity. These two issues have been investigated in this research with the objective of developing systems that are structured for effective decision-making. ^ A framework was developed to guide storage and retrieval of validated and integrated data for timely decision-making and to enable construction organizations to redesign their organizational structure and IT infrastructure matched with information system capabilities. The research was focused on construction owner organizations that were continuously involved in multiple construction projects. Action research and Data warehousing techniques were used to develop the framework. ^ One hundred and sixty-three construction owner organizations were surveyed in order to assess their data needs, data management practices and extent of use of information systems in planning and decision-making. For in-depth analysis, Miami-Dade Transit (MDT) was selected which is in-charge of all transportation-related construction projects in the Miami-Dade county. A functional model and a prototype system were developed to test the framework. The results revealed significant improvements in data management and decision-support operations that were examined through various qualitative (ease in data access, data quality, response time, productivity improvement, etc.) and quantitative (time savings and operational cost savings) measures. The research results were first validated by MDT and then by a representative group of twenty construction owner organizations involved in various types of construction projects. ^

Information systems to support decision-making in construction owner organizations : a data warehousing approach

Construction organizations typically deal with large volumes of project data containing valuable information. It is found that these organizations do not use these data effectively for planning and decision-making. There are two reasons. First, the information systems in construction organizations are designed to support day-to-day construction operations. The data stored in these systems are often non-validated, nonintegrated and are available in a format that makes it difficult for decision makers to use in order to make timely decisions. Second, the organizational structure and the IT infrastructure are often not compatible with the information systems thereby resulting in higher operational costs and lower productivity. These two issues have been investigated in this research with the objective of developing systems that are structured for effective decision-making. A framework was developed to guide storage and retrieval of validated and integrated data for timely decision-making and to enable construction organizations to redesign their organizational structure and IT infrastructure matched with information system capabilities. The research was focused on construction owner organizations that were continuously involved in multiple construction projects. Action research and Data warehousing techniques were used to develop the framework. One hundred and sixty-three construction owner organizations were surveyed in order to assess their data needs, data management practices and extent of use of information systems in planning and decision-making. For in-depth analysis, Miami-Dade Transit (MDT) was selected which is in-charge of all transportation-related construction projects in the Miami-Dade county. A functional model and a prototype system were developed to test the framework. The results revealed significant improvements in data management and decision-support operations that were examined through various qualitative (ease in data access, data quality, response time, productivity improvement, etc.) and quantitative (time savings and operational cost savings) measures. The research results were first validated by MDT and then by a representative group of twenty construction owner organizations involved in various types of construction projects.

Formal verification and testing of software architectural models

Ensuring the correctness of software has been the major motivation in software research, constituting a Grand Challenge. Due to its impact in the final implementation, one critical aspect of software is its architectural design. By guaranteeing a correct architectural design, major and costly flaws can be caught early on in the development cycle. Software architecture design has received a lot of attention in the past years, with several methods, techniques and tools developed. However, there is still more to be done, such as providing adequate formal analysis of software architectures. On these regards, a framework to ensure system dependability from design to implementation has been developed at FIU (Florida International University). This framework is based on SAM (Software Architecture Model), an ADL (Architecture Description Language), that allows hierarchical compositions of components and connectors, defines an architectural modeling language for the behavior of components and connectors, and provides a specification language for the behavioral properties. The behavioral model of a SAM model is expressed in the form of Petri nets and the properties in first order linear temporal logic. This dissertation presents a formal verification and testing approach to guarantee the correctness of Software Architectures. The Software Architectures studied are expressed in SAM. For the formal verification approach, the technique applied was model checking and the model checker of choice was Spin. As part of the approach, a SAM model is formally translated to a model in the input language of Spin and verified for its correctness with respect to temporal properties. In terms of testing, a testing approach for SAM architectures was defined which includes the evaluation of test cases based on Petri net testing theory to be used in the testing process at the design level. Additionally, the information at the design level is used to derive test cases for the implementation level. Finally, a modeling and analysis tool (SAM tool) was implemented to help support the design and analysis of SAM models. The results show the applicability of the approach to testing and verification of SAM models with the aid of the SAM tool.