(763c) An Integrated Multilevel Approach to the Rational Design of Polymer with Multiple Product and Process Constraints

An integrated multilevel approach
to the rational design of polymer with multiple product and process constraints

Abstract:

The Search
for high value-added polymer with a set of tailored properties is a crucial
problem in industrial upgrading. Compared with tedious trial and error experiments
which are much time-consuming, computer-aided molecular design (CAMD)
approaches have received considerable attention in the last decades. Polymer properties
are typically estimated with group contribution methods establishing
quantitative input-output relations between repeat unit structure and various
macroscopic properties^[1].

Similar to normal molecules, only repeat unit information
can be obtained when CAMD first applies into the field of polymer. However,
designing polymer with specific repeat unit is not sufficient because of the
complex typology. Meanwhile, more customer demands and process requirements should
be acquired to get detailed product formula, it is essential to design polymers
that match target properties simultaneously. But the properties of polymers are highly interrelated
and the sensitivity to processing conditions is much greater than that of other
materials. Polymer structure-property relationship has been studied for a long
time and influence of structure parameters such as molecular weight
distribution on polymer properties were well recognized in
the polymer physics^[2].But if we gather all the property models and
calculate simultaneously, it is hard to solve with the current knowledge^[3].

In this work, a multilevel polymer product design method
is proposed. As illustrated in Fig.1, given target use and processing
requirements, specified polymer formula can be designed. Properties in our
framework are classified into different level according to their dependency on
polymer structure and process (Table 1), then estimation is carried out in the
order. Typical properties such as density, glass transition temperature and
surface tension are taken for examples to illustrate the validity and
advantages of this framework. Compared with traditional computer aided polymer design,
the production formula of polymer is more detailed and applicable to
integration because molecular weight distribution is a really important structure parameter to connect process
and product design^[4].

References:

[1] Satyanarayana K C, Abildskov J, Gani R.
Computer-aided polymer design using group contribution plus property models[J].
Computers & Chemical Engineering, 2009, 33(5): 1004-1013.

[2]Van Krevelen D W, Te
Nijenhuis K. Properties of polymers: their correlation with chemical structure;
their numerical estimation and prediction from additive group contributions[M].
Elsevier, 2009.

[3] Solvason C C, Chemmangattuvalappil N G, Eden M
R. Multi-scale chemical product design using the reverse problem
formulation[M]//Computer Aided Chemical Engineering. Elsevier, 2010, 28:
1285-1290.

[4] Yang Y, Zou X, Xiao F, et al. Integrated
product-process design approach for polyethylene production[J]. Chemical
Engineering Transactions, 2017, 61: 1009-1014.

Table 1
Classification of intrinsic properties