We chose to model a polyester composed of two dicarboxylic acids, adipic acid ((CH2)4(COOH)2, hexanedioic acid) and phthalic acid (C6H4(COOH)2, benzene-1,2-dicarboxylic acid), and a diol, neopentylglycol (HOCH2(CH3)2CH2OH, 2,2-dimethylpropane-1,3-diol). We refer to them as to A, P, and N units, respectively. Their chemical structures are shown in Figure 1. Chains resulting from the esterification of the acids with neopentyl glycol monomers can be thus thought of as sequences of dimers, AN and PN.
In our simulations, we considered monodispersed systems of chains with 60 monomers each. Assuming a 3:7 adipic: phthalic acid content by weight, this chain length corresponds to Mw= 8100 amu. we randomized the position of AN and PN dimers along the chains.
QUESTION: How to randomize the position of AN and PN dimers along the chains using the Mesomolecule code?
The original paper is shown in the attached file.
