Tony N. Rogers
Michigan Technological University
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Publication
Featured researches published by Tony N. Rogers.
Journal of Chemical Information and Computer Sciences | 1999
John W. Raymond; Tony N. Rogers
Chemical information theory and molecular structure searching have long been used as computational aids to researchers in the pharmaceutical field to estimate molecular structure−property relationships and to assist in drug design. Tailored to these and other specific applications, such endeavors have been expensive to develop and typically are very specialized. Often, they are not readily available and are not a part of the open literature. Because the number of chemicals in commercial use is growing daily (with over 18 million molecular species now catalogued by Chemical Abstract Services), there is a need among engineers in the chemical process industries for predictive structure−property algorithms. The most common and useful methods are those based on group contribution that require only the chemical structure of interest. Unfortunately, each group contribution method typically has its own fragment library and specialized rules, making such models difficult to automate for general use by the engineer...
Fluid Phase Equilibria | 1998
Andrew Kline; C.R. Szydlik; Tony N. Rogers; Michael E. Mullins
Abstract The goal of AIChE DIPPR® Projects 911 and 912 is to develop a comprehensive, consolidated database of physical properties for those chemical species which are regulated by various agencies of the US government, and are important to the chemical process industry. Environmental, safety and health (ESH) properties are the prime focus of the data collection and validation efforts of the two projects. Project 911, a database compilation effort, collects data for 700 chemicals and 55 physical properties. These properties include aqueous solubility, viscosity, vapor pressure, flash point, octanol–water partition coefficient, and bioconcentration factor. Project 912 is a complementary effort which focuses on the review of existing physical property prediction techniques and developing new estimation algorithms where none exist. Limited mixture data (e.g., infinite dilution vapor/liquid equilibrium measurements) are also being researched. Work is continuing on the critical assessment of the quality of data within the Project 911 database. Available literature data are compiled and categorized according to quality. Recommended data values and correlation statistics are provided as part of the Project 911 software product. To automate the data evaluation effort, a computerized Statistical Process Control (SPC) data review system has been designed. The Project 911 database is being developed to support engineering and regulatory calculations and to work in tandem with the estimation protocols established by Project 912 to predict properties for chemicals not readily available through literature sources.
Fluid Phase Equilibria | 2001
P.Chatkun Na Ayuttaya; Tony N. Rogers; Michael E. Mullins; Andrew Kline
Abstract The relationship of pressure and composition in the Henry’s law regime has been experimentally measured in an equilibrium static cell for a set of binary organic–water mixtures. The solutes range from hydrophilic materials, such as alcohol to extremely hydrophobic components, such as toluene and 1,2-dichloroethane. The goal of this study is to determine the effective concentration range over which Henry’s law reasonably approximates the gas–liquid partitioning. With the goal of obtaining accurate values of Henry’s law constant, several methodologies are critically compared for the aqueous solutes examined experimentally. The apparatus employed can determine gas–liquid partitioning coefficients through a variety of methods including direct phase concentration ratios, equilibrium partitioning in closed systems (EPICS), and application of the coexistence equation for γ ∞ . Results to date indicate a more complex d P /d x behavior in the dilute region than previously assumed; and Henry’s law constant may not strictly apply to hydrophobic materials until the solute concentration is so low that analytical detection is problematic.
Fluid Phase Equilibria | 1998
Michael E. Mullins; Tony N. Rogers; Andrew Loll
Abstract The treatment and removal of dilute organic contaminants from water require methods for estimating the vapor–liquid equilibrium behavior of these mixtures. Highly hydrophobic solutes may exhibit a maximum in Henrys law constant that is difficult to predict using traditional activity coefficient models. This paper examines the application of an activity coefficient model fitted specifically for dilute aqueous systems (UNIFAC-ENV) to make predictions for the infinite dilution activity coefficients at ambient conditions. The use of activity coefficient based mixing rules for equations of state to extend the range of the UNIFAC-ENV predictions to the temperatures typical for steam stripping conditions (80–140°C) is also evaluated. Application of this approach to Henrys law data for trichloroethylene in water indicates that these models require temperature dependent interaction coefficients to accurately predict the highly non-ideal solution behavior observed.
Fluid Phase Equilibria | 2001
Andrew Kline; C.R. Whitten; M.S. Heward; M.R. Trumbell; P.M. Wells; Tony N. Rogers; D.A. Zei; Michael E. Mullins
Abstract The goal of American Institute of Chemical Engineers Design Institute for Physical Property Data (AIChE DIPPR ® ) Project 911 has been to develop a comprehensive database of physical properties for chemicals that are regulated by various agencies of the United States government, and are important to the chemical process industry. Project 911 collects and quantitatively reviews environmental, safety and health (ESH) data for over 1000 chemicals and 56 physical properties. Project 912 analyzes and uses published estimation methods and develops new algorithms to generate predicted values where experimental data do not exist. Physical properties within Project 911 include aqueous solubility, octanol–water partition coefficients, vapor pressure, aquatic toxicity, bioconcentration factor, flash point, and activity coefficients at infinite dilution. Data are reviewed qualitatively for purity of chemicals and type of experiment, reported precision of measured data, and agreement with other investigators. An extensive quantitative review of the Project 911 database uses statistical quality control (SQC) techniques, where individual data points are compared to the highest rated data value from the qualitative review. The SQC review also tests data values using thermodynamic relationships. Recommended data values and estimation techniques are delivered to the user by a new Visual Basic™ software product, Environ 2001™. Results to date show an error rate of 1.5% for nearly 130,000 data values in the Project 911 database.
grid and cooperative computing | 2009
Seyed Alireza Zekavat; Kedmon Hungwe; Tony N. Rogers
This paper discusses the final curriculum under development at Michigan Tech that addresses the main needs of the multi-disciplinary course “Introduction to Electrical Engineering for Non-majors.” This is a course that is offered by all engineering schools worldwide. In order to identify important topics and an optimized approach, a multi-disciplinary panel was established at Michigan Tech. In order to identify the essential curriculum, we prepared a survey and distributed it to faculty members in departments served by the course, as well as to undergraduate and graduate students. The survey results were used to create the curriculum. The revised curriculum was taught for three semesters. Feedback data were received from students and instructors after each cycle and analyzed to provide feedback. Their results are being incorporated to shape a curriculum that will be published by John Wiley in the near future.
Environmental Science & Technology | 1999
John C. Crittenden; Sompop Sanongraj; John L. Bulloch; David W. Hand; Tony N. Rogers; and Thomas F. Speth; Markus Ulmer
Journal of Hazardous Materials | 2001
John W. Raymond; Tony N. Rogers; David R. Shonnard; Andrew Kline
Environmental Science & Technology | 1996
Dean C. Luehrs; James P. Hickey; Peter E. Nilsen; Kalpana A. Godbole; Tony N. Rogers
Journal of Nanoscience and Nanotechnology | 2005
Kit Mun Wee; Tony N. Rogers; Burhanettin S. Altan; S.A. Hackney; Christian Hamm