Integrated Simulation System for Soft Materials.

By using Quantitative Structure-Property Relationships (QPSR), we can estimate the physical property values of the polymer material from the monomer molecular structure.

The implementation of QSPR in J-OCTA contains 9 types of atoms (H, C, N, O, F, Si, S, Cl, and Br). The physical property values can be evaluated from any polymer structure that is composed of these atom types. This function uses the Bicerano method^[1] to statistically analyze the correlations between the polymer material physical properties and the index created from the molecular structure. This produces a regression formula which is used to make the estimations.

The QSPR estimated values are compared with the experimental data values^[1,2] below for 5 different types of polymers. All comparisons show good correlations between the estimated values and experimental data values. For a list of physical properties that can be estimated, please click here.