Polymer Design

Mitsubishi Research Institute has developed an expert system for polymer design.

Overview

About The Development of New Polymers

As the development of new polymers is attracting increasing attention to satisfy complex application needs and exciting new potential applications, rapidly increasing development times and development cost are a formidable challenge.

In the case of polymers, because the properties depend not only on a repetitive chemical structure (one-dimensional), but also in complex ways on the synthesis methods and manufacturing processes applied to get higher structures, development in reality heavily depends on the experience of the researcher. Therefore it is desirable to employ design based on prediction of polymer properties and on shared information in order to increase development efficiency and effectively apply existing knowledge about polymers.

Based on this evaluation of the present situation, Mitsubishi Research Institute executed in close cooperation with Showa Denko, Sumitomo Chemical, Toray, and Mitsubishi Chemical a Multi Client Project for 40 participating companies in Japan, resulting in the development of EXPOD: Expert System for Polymer Design.

EXPOD Functionality

EXPOD consists of a knowledge base with rules and qualitative relations of structures and properties, an inference system to predict basic properties of linear homopolymers and a database to manage data obtained from prediction or experiments.

The knowledge base holds about 50 types of semi-empirical algebraic rules for the prediction of basic properties. It offers an easy-to-read presentation of 130 pieces of qualitative knowledge related to chemical structures and properties.

The database holds about 50.000 relevant items covering more than 2000 known polymers.

Both the knowledge base and the database can be edited or augmented by the researcher using EXPOD. The powerful user interface allows for example to search for similar polymers or to interactively build structures with an inductive polymer modeller.

Purpose

EXPOD objectives are:

- highly efficient design of new polymers
- smooth management of polymer information

EXPOD helps the polymer designer to

- reduce the development cycle time
- reduce development cost of new polymers
by eliminating many time consuming laboratory experiments.

EXPOD reduces design cycles by - offering a specialized graphical polymer modeller
- using well established mathematical inference rules
- applying iterative parameter optimisation techniques

EXPOD reduces design cost by - providing easy access to existing polymer know how
- replacing costly experiments with cheap simulation
- offering a powerful knowledge management system to accomodate new results
- using fast algebraic inference instead of expensive numerical modelling

EXPOD targets the highly competitive key technology market of new industrial engineering polymers.

Market

New materials design. Chemical and related companies who develop new linear homopolymers.

Application Areas

Design of linear homopolymers: - polymer structure modelling
- prediction of fundamental chemical and physical properties from the chemical structure
- data and know how management
- cross checking of prediction data with experiment data

Covered Polymers:

        polyolefins
        polystyrenes
        polyvinyls
        polyacrylics
        polyhalo-olefins
        polydienes
        polyoxides/ether
        polysulphides
        polyesters/thio
        polyamides/thio
        polyurethanes/thio
        polyureas/thio
        polyimides/thio
        polyanhydrides
        polycarbonates
        polyimines
        polysiloxanes
        polyphosphazenes
        polyketones
        polysulfones
        user specified other polymers

Covered Properties:

        glass transition temperature
        density
        solubility parameter
        refraction index
        gas permeation coefficient
        surface tension
        heat capacity
        dielectric constant
        melting temperature
        heat of fusion
        photo-elastic coefficient
        thermal expansion coefficient
        degree of crystallinity
        user specified other properties

Application Experience

Over two years EXPOD has been in use by Mitsubishi Kasei, Showa Denko, Sumitomo Chemical, Toray Industries and the research labs of about 40 other leading chemical companies in Japan.

Functionality

 - design and modelling of linear homopolymers
 - separate common and proprietory knowledge bases
 - prediction of fundamental properties from chemical structures
 - examination of predictions using known reference structures
 - comprehensive data management for common and user specific data on polymers
 - user extendible knowledge base holding 49 methods for prediction of properties
 - user extendible data base holding 50.000 experimental data items for 2.200 known polymers
 - user extendible range of basic properties
 - english or japanese user surfaces and documentation
 - window based graphical user interface

Other Relevant Information

EXPOD supports one researcher at a time. Multiple users sharing a system can have seperate databases and shared data bases.

Not included in EXPOD but intended as a future project is the inference of a polymer from specified fundamental physical and chemical properties.

EXPOD grew out of a multi client project by Mitsubishi Research Institute. EXPOD is in use by more than 40 chemical companies in Japan.

Operation Environments

EXPOD uses modern workstation technology and employs Artificial Intelligence methods. The user interface is highly interactive and window based. Extensive help facilities and consistency checks guide the user and prevent accidental data loss.

EXPOD requires a workstation with UNIX, X11, C, IF/Prolog, with a minimum of

 - 16 MB of main memory
 - 200 MB of free hard disk space
 - 32 MB of swap area
 - bitmap display
 - cartridge tape drive

Software Environment

EXPOD is written in IF/Prolog and C, but does not require knowledge of these languages for operation. EXPOD uses the X Window system for its graphical user interface. UNIX is used as the underlying operating system.

Delivery Set and Related Documentation

Delivery Media: Cartridge Tape

Documentation: Manual in Japanese or English

Supported Machines

EXPOD is available immediately for:

     SUN SPARC 
     Sony CISC 
     Sony RISC 
     HP9000/300 
     HP9000/400
     Others 

The range of target machines is growing rapidly; enquire for availability on other machines.

Licences

EXPOD is offered as: Single CPU Binary Licence

Maintenance contract available.

Notes

EXPOD is a registered trademark of Mitsubishi Research Institute.

EXPOD is developped by Mitsubishi Research Institute in cooperation with

 - Mitsubishi Kasei Corp.
 - Showa Denko K.K.
 - Sumitomo Chemical Co., Ltd.
 - Toray Industries

A signed software licence agreement is required prior to delivery.

This product description was compiled with considerable care for your information, but is not of contractual value.

Prices and technical specifications are subject to change without notice. Trademarks are mentioned without reference to their respective owners.