1998 Progress Report: The Physical Properties Management System (PPMS™): A P2 Engineering Aid to Support Process Design and Analysis

EPA Grant Number: R825370C064
Subproject: this is subproject number 064 , established and managed by the Center Director under grant R825370
(EPA does not fund or establish subprojects; EPA awards and manages the overall grant for this center).

Center: EERC - National Center for Clean Industrial and Treatment Technologies (CenCITT)
Center Director: Crittenden, John C.
Title: The Physical Properties Management System (PPMS™): A P2 Engineering Aid to Support Process Design and Analysis
Investigators: Rogers, Tony N. , Kline, Andrew A.
Institution: Michigan Technological University
EPA Project Officer: Klieforth, Barbara I
Project Period: January 1, 1997 through January 1, 1998
Project Period Covered by this Report: January 1, 1997 through January 1, 1998
RFA: Exploratory Environmental Research Centers (1992) RFA Text |  Recipients Lists
Research Category: Center for Clean Industrial and Treatment Technologies (CenCITT) , Targeted Research

Objective:

This project continues to be the primary physical and chemical property resource for CPAS tools. The project provides supporting consultation and data resources on an as-needed basis. Results are generally available through a stand-alone tool called the Physical Property Management System (PPMS) and in various supplemental modules.

The project also facilitates data exchange between various other CPAS tools. Ultimately, the goal of this ongoing support project is the creation of a general PPMS data delivery system that will serve as an expandable framework for adding estimation algorithms and third-party-generated data resources.

Progress Summary:

Physical and chemical property measurements and estimations are central to virtually all environmental assessment and process design decisions. Despite the importance of property data, expertise in physical and chemical properties tends to be a specialization beyond the capabilities of most process and product designers.

By being closely aligned with the Physical Property and Thermodynamics Research Group (P2TRG) in the MTU Chemical Engineering Department, this project continues to insure that this expertise is available and becomes incorporated into CPAS tools. The P2TRG also conducts two programs dealing with chemicals of environmental interest for the Design Institute for Physical Property Data (DIPPR®) of the American Institute of Chemical Engineers.

The first-generation version of the software being developed under CPAS, called PPMS Version 1.0, has been designed to provide data support to the Adsorption Design Software (AdDesignS) and Aeration Systems Analysis Program (ASAP) modules under the Environmental Technologies Design Option Tools (ETDOT) initiative led by Dr. David Hand of MTU. PPMS, originally called Software to Estimate Physical Properties (StEPP), may ultimately link to every other tool and module within CPAS.

Many of the tool development efforts now underway will make use of PPMS for their development, testing, and release. PPMS will also have value apart from CPAS support, as a stand-alone program that efficiently and rapidly supplies engineers, scientists, and process designers with necessary physical property data.

To support the Adsorption for Recovery (AdRecover) and Multi-Component Distillation (MC-Dist™) modules, PPMS will be linked to provide vapor pressures, activity coefficients, and Henry's constants for relative volatility calculations. PPMS also includes chemical, physical, and environmental reactivity data that will be useful in computing design comparison indices in the Environmental Fate and Risk Assessment Tool (EFRAT) being developed by Dr. David Shonnard, and the Safety Assessment software of Dr. Daniel Crowl.

During the past budget cycle (1996-98), the PPMS project team has:

1) Expanded the units conversions for aqueous solubility to cover the range of organic solute concentrations ranging from 0 percent (nearly immiscible) to 100 percent (completely soluble). Previously, the units conversions applied only to sparingly-soluble organics in water. The new units conversion table for solubility is now being tested for accuracy.

2) Revised the source code from Visual Basic version 4.0 to version 5.0 to ensure Y2K compliance of the software (to be complete by end of the 1998 calendar year).

3) Begun to establish OLE ("object linking and embedding") protocols for data query and transfer between CPAS modules. This will permit each CPAS module to carry on two-way communication and data transfer with PPMS. PPMS could then serve as a true data server to the various other CPAS modules.

Also, by exploring the ActiveX object linking standard within HYSYS, we will learn how to transfer data between the HYSYS simulator and the CPAS modules. We plan to fully implement the OLE linkages between PPMS and the CPAS/ETDOT modules and demonstrate the mechanics of how such linkages can be extended to other Visual Basic programs. We will also demonstrate, in principle and by a limited number of examples, how Visual Basic programs can be written to share information with the HYSYS process simulator.

4) Created a preliminary version of the MOSDAP ("Molecular Structure Disassembly Program") algorithm to automatically break down a chemical structure into its component functional groups (or features). MOSDAP serves an intermediate utility function in PPMS by preparing structural information about a chemical in the form of group contributions fed to one or more physical property estimation models. In addition to certain model-specific parameters, the only other input required is the chemical's SMILES string. Development of MOSDAP has generalized structure-property calculations within PPMS involving a variety of common group contribution methods.

A new lexicographic notation has also been developed for use with MOSDAP to allow searches for molecular "features" such as number of rings and the presence of bridged atoms. The logical features of this lexicography permit the user to specify unambiguous rules governing the proper use of the groups in a given method, or to use the MOSDAP program to guide the selection of unambiguous group libraries for new methods.

5) Released a CD-ROM version of PPMS for review by CenCITT's Advisory Committee in September 1998. We also intend to establish relationships with U.S. EPA laboratories in Cincinnati, OH, and Athens, GA, to evaluate the data content and calculations under PPMS.


Journal Articles on this Report : 3 Displayed | Download in RIS Format

Other subproject views: All 7 publications 6 publications in selected types All 5 journal articles
Other center views: All 157 publications 45 publications in selected types All 36 journal articles
Type Citation Sub Project Document Sources
Journal Article Luehrs, D.C., J.P. Hickey, K.A. Godbole, and T.N. Rogers, "Estimation of Octanol/Water Partition Coefficients Using LSER Parameters." Advances in Environmental Research, Vol. 2 (2), pp. 181-185, 1998. R825370C064 (1998)
not available
Journal Article Mullins M, Rogers T, Loll A. Estimation of Henry's constants for aqueous systems at elevated temperatures. Fluid Phase Equilibria, Vol. 150, pp. 245-253, May, 1998. R825370C064 (1998)
not available
Journal Article Raymond, J.W. and T.N. Rogers, "Molecular Structure Disassembly Program (MOSDAP): A Chemical Information Model to Automate Structure-Based Physical Property Estimation." Journal of Chemical Information and Computer Sciences, Vol. 39, No. 3, pp. 463-474, 1999. R825370C064 (1998)
R825370C064 (1999)
not available

Supplemental Keywords:

RFA, Scientific Discipline, INTERNATIONAL COOPERATION, Ecosystem Protection/Environmental Exposure & Risk, Sustainable Industry/Business, cleaner production/pollution prevention, Sustainable Environment, Technology for Sustainable Environment, computing technology, Economics and Business, pollution prevention, Environmental Engineering, in-process changes, in-process waste minimization, industrial design for environment, industrial process design, cleaner production, environmentally conscious manufacturing, green design, pollution prevention design tool, clean technology, Environmental Technologies Design Options Tool (EDOT), physico-chemical properties, computer science, Clean Process Advisory System (CPAS), CPAS, industrial process, process modification, chemical manufacturing, industry pollution prevention research, chemical properties tool, chemical processing, information technology, innovative technology, industrial innovations, outreach and education, environmental fate and risk assessment tool (EFRAT), green technology

Relevant Websites:

process design assistance software, P2 design tools, CPAS.

Progress and Final Reports:

Original Abstract
  • Final

  • Main Center Abstract and Reports:

    R825370    EERC - National Center for Clean Industrial and Treatment Technologies (CenCITT)

    Subprojects under this Center: (EPA does not fund or establish subprojects; EPA awards and manages the overall grant for this center).
    R825370C032 Means for Producing an Entirely New Generation of Lignin-Based Plastics
    R825370C042 Environmentally Conscious Design for Construction
    R825370C046 Clean Process Advisory System (CPAS) Core Activities
    R825370C048 Investigation of the Partial Oxidation of Methane to Methanol in a Simulated Countercurrent Moving Bed Reactor
    R825370C054 Predictive Tool for Ultrafiltration Performance
    R825370C055 Heuristic Reactor Design for Clean Synthesis and Processing - Separative Reactors
    R825370C056 Characterization of Selective Solid Acid Catalysts Towards the Rational Design of Catalytic Reactions
    R825370C057 Environmentally Conscious Manufacturing: Prediction of Processing Waste Streams for Discrete Products
    R825370C064 The Physical Properties Management System (PPMS™): A P2 Engineering Aid to Support Process Design and Analysis
    R825370C065 Development and Testing of Pollution Prevention Design Aids for Process Analysis and Decision Making
    R825370C066 Design Tools for Chemical Process Safety: Accident Probability
    R825370C067 Environmentally Conscious Manufacturing: Design for Disassembly (DFD) in De-Manufacturing of Products
    R825370C068 An Economic Comparison of Wet and Dry Machining
    R825370C069 In-Line Copper Recovery Technology
    R825370C070 Selective Catalytic Hydrogenation of Lactic Acid
    R825370C071 Biosynthesis of Polyhydroxyalkanoate Polymers from Industrial Wastewater
    R825370C072 Tin Zeolites for Partial Oxidation Catalysis
    R825370C073 Development of a High Performance Photocatalytic Reactor System for the Production of Methanol from Methane in the Gas Phase
    R825370C074 Recovery of Waste Polymer Generated by Lost Foam Technology in the Metal Casting Industry
    R825370C075 Industrial Implementation of the P2 Framework
    R825370C076 Establishing Automated Linkages Between Existing P2-Related Software Design Tools
    R825370C077 Integrated Applications of the Clean Process Advisory System to P2-Conscious Process Analysis and Improvement
    R825370C078 Development of Environmental Indices for Green Chemical Production and Use