1999 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, 1998 through January 1, 1999
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 available through a stand-alone tool called "Software to Estimate Physical Properties" (StEPP), which is being extended to a second version, "StEPP2," in this project.

The project also facilitates data exchange between various other CPAS tools. Ultimately, the goal is to create a general software-based data delivery system that will serve as an expandable framework for adding property estimation algorithms and thirdparty-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 (AIChE).

The first-generation version of the software being developed under CPAS, called StEPP Version 1.0, has already 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 Tool (ETDOT) initiative led by Dr. David Hand of MTU. StEPP, an acronym for "Software to Estimate Physical Properties," will ultimately link to every other tool and module within CPAS that needs data for its calculations. Many of the CPAS tool development efforts now underway rely on a working, expanded StEPP program for their development, testing, and release. StEPP 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, StEPP2 (an updated version of the original StEPP program) will be linked to provide vapor pressures, activity coefficients, and Henry's constants for relative volatility calculations. StEPP2 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.

The StEPP2 project team has supported the data requirements of the AdDesignS, ASAP, AdRecover, MC-Dist and EFRAT development projects throughout the project's existence. Data exchange has been promoted between the various CPAS tools, facilitating rapid evaluation of "clean" process designs.

The StEPP2 module under development will also feature stand-alone data display. Data sources for StEPP2 include tables of discrete data from AIChE/DIPPR Project 801, as well as data calculation and extrapolation methods, with a broad capability that includes infinite dilution thermodynamics, polarizability estimates, phase equilibrium algorithms, and transport properties. Among the pure component properties available in StEPP2 are: vapor pressure, molar volume at the normal boiling point, liquid density, activity coefficient, Henry's law constant, aqueous solubility, octanol-water partition coefficient, soil-water partition coefficient, and partitioning onto the organic carbon portion of biomass. The extent of use of DIPPR Project 801 data within StEPP2 is limited and conforms to licensing agreements between CenCITT and DIPPR.

Beta Version 2.0 of StEPP is nearing completion as the primary physical property server for CPAS. It will have the following features:
· Generic protocol for data delivery/export (export feature is now working and needs to be expanded to specific CPAS modules)
· On-line Help system (almost completed, being examined for errors)
· Fill database gaps with estimated values (ongoing)
· Test structure disassembly from SMILES (MOSDAP, "Molecular Structure Disassembly Program", completed; UNIFAC, Hine & Mookerjee, Lydersen, and Benson groups will be supported)
· Incorporate group contribution vapor pressure module developed by Andrew Loll, M.S. Graduate
· Database scrutiny (Statistical Quality Control, SQC, data checking to proceed through Spring 2000)
· Partial licensing of AIChE/DIPPR data for incorporation within StEPP2
· Supply physical property needs of the ETDOTs, EFRAT, and other CPAS modules (ongoing)


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 Kline, A.A., C.R. Szydlik, T.N. Rogers, and M.E. Mullins. An overview of compiling, critically evaluating, and delivering reliable physical property data from AIChE DIPPRĀ® Projects 911 and 912. Fluid Phase Equilibria, Vol. 150, pp. 421-428, 1998. R825370C064 (1999)
not available
Journal Article Raymond, J.W., T.N. Rogers, D.R. Shonnard, and A.A. Kline, "A Review of Structure-Based Biodegradation Estimation Methods." accepted for publication, Journal of Hazardous Materials, 1999. R825370C064 (1999)
R825370C077 (1999)
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