Computational Materials Science of Polymers

Appendix 2: Examples of Solving the Reverse Problem of Polymer Synthesis

The reverse task concludes in synthesis, i.e. in finding a chemical formula or formulae of polymers whose properties must fall within the given range. Let poly(ether ketones) be required to be synthesized possessing the glass transition temperature above 493 K and simultaneously with the melting point below 653 K (the latter is important for successful processing). There are no limits on the values of the rest of properties (solubility parameter, density, dielectric constant, refractive index).

The given task will be solved with the help of the program operating with the finest basic fragments. Let us select the number of basic fragments in repeat units, equal to 7. The solution of the given task yields the chemical formulae of poly(ether ketones), shown in Table A-2-1 (450 000 structures were calculated, from which only 24 structures fell within the required range of properties).

Table A-2-1: Chemical formulae of poly(ether ketones) with the glass transition temperature T g above 493 K and the melting point T m below 653 K

Numbers of poly(ether ketones) structures

Properties of poly(ether ketones)

Chemical formulae of poly(ether ketones)

T g, K

T m, K

?, (cal/cm 3) 1/2

?, g/cm 3

?, rel. un.

n, rel. un.

1

2

3

4

5

6

7

8

1

495

632

9.78

1.24

2.95

1.62

CO pC 6H 4 O pC 6H 4 pht C 10H 6 mC 6H 4

2

495

632

9.78

1.24

2.95

1.62

CO pC 6

UNLIMITED FREE
ACCESS
TO THE WORLD'S BEST IDEAS

SUBMIT
Already a GlobalSpec user? Log in.

This is embarrasing...

An error occurred while processing the form. Please try again in a few minutes.

Customize Your GlobalSpec Experience

Category: Fuel Additives
Finish!
Privacy Policy

This is embarrasing...

An error occurred while processing the form. Please try again in a few minutes.