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Polymer-Design Tools

Computer-Aided Design of Polymers

Polymer-Design ToolsTM, PC-based software for computer-aided design, development and selection of polymers, uses Quantitative Structure-Property Relationship (QSPR) Methods in estimating properties of homopolymers and copolymers. Polymer-Design Toolsuses three, not just one, QSPR methods for estimation. Essentially all the QSPR equations (200+) presented in the following three books have been computerized:

  1. Andrey A. Askadskii, Physical Properties of Polymers: Prediction and Control (Amsterdam, Gordon and Breach Publishers,1996).
  2. Jozef Bicerano, Prediction of Polymer Properties (New York, Marcel Dekker, Inc., 1993).
  3. D. W. Van Krevelen, Properties of Polymers, 3rd ed., (Amsterdam, Elsevier, 1990).

All the equations that are used in Polymer-Design ToolsTM are presented in the User Guide. The electronic version of the User Guide is available for Download.

By interfacing these equations with an editor for drawing structures of polymer repeat units, called the Molecular Editor, it is now possible to estimate with ease many properties of importance, for polymers containing one or more of the following elements:

H, F, Cl, Br, I, O, S, N, P, As, C, Si, Sn, Pb, B

Polymer-Design Tools can be used to:

  • Design new polymers with unique property balance
  • Optimize cost/property balance of polymers
  • Minimize polymer ingredient costs in formulations
  • Identify polymer structures having desired target properties
  • Estimate properties of homopolymers and copolymers
  • Learn structure-property relationships
  • Increase cost effectiveness in polymer development

In addition to the Molecular Editor, we have also included a data base for storing experimental and estimated values of properties and a library of 600+ repeat unit structures. In summary, there are six modules in Polymer-Design ToolsTM:

  1. The Molecular editor
  2. The Askadksii calculation module for homopolymers, alternating copolymers, and random copolymers.
  3. The Bicerano calculation module for homopolymers, alternating copolymers, and random copolymers.
  4. The van Krevelen calculation module for homopolymers and alternating polymers.
  5. The System/User Database.
  6. The Structure Library.


Databases

Polymer-Design ToolsTM has two databases: the System Database and the User Database. Each record in the System Database contains the following fields:
  • Polymer Name
  • Description
  • Class
  • Type
  • Formula
in addition to values for the properties listed in the section, List of Properties. For each property, the record contains the following fields:
Calculated Value Using the Askadskii Method
Calculated Value from Askadskii
Calculated Value Using the Bicerano Method
Calculated Value from Bicerano
Calculated Value Using the van Krevelen Method
Calculated Value from van Krevelen
Experimental Values (maximum of four values allowed)
For the System Database, we have provided values for 600+ polymers. Not every field is filled, as values for many properties are not available or cannot be calculated using the QSPR methods. The System Database cannot be edited. The contents of the database can be reviewed in three views:
One property for all polymers
Three properties for all polymers
All properties for one polymer
Contents of the database can be searched, sorted and exported to a tab-delimited text file for further analyses or graphing with spreadsheet software.

The structure of the User Database is identical to that of the System Database, except that editing of fields, with the exception of fields containing calculated values, is allowed.


Structure Library

To facilitate copolymer calculations and the drawing of complex structures, Polymer-Design ToolsTM has a structure library containing 600+ repeat unit structures. The structure can be easily retrieved by first selecting the polymer classification and then the structure within the classification, as shown in the following dialog box:

Polymer-Design Tools

The selected structure is shown in the Preview Window. Choosing [Open], the structure is loaded for use in the calculations.


Polymer-Design Tools
Module Name Option A
One Calculation Module
Option B
Two Calculation Module
Option C
Three Calculation Module
Calculation $2000 $4000 $6000
DataBase $500 $250 $0
Structure $400 $200 $0
Polymer-Design Tools
Annual Subscription
Module Name Option A
One Calculation Module
Option B
Two Calculation Module
Option C
Three Calculation Module
Calculation $760 $1520 $2280
DataBase $190 $95 $0
Structure $152 $76 $0


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