2.3 Constructing the molecular composition matrix of oils
According to the composition characteristics of the oils in the delayed coking process, the molecular composition matrix consisted 2944 rowsĂ—25 columns was constructed using the generating algorithm in our previous work.32 The first 2944 rowsĂ—24 columns represented 2944 structural vectors. Each structural vector corresponds to one or several molecules with same structural increments. The last column containing 2944 elements represented the contents of the corresponding molecules in the oil. The molecular composition matrix of the delayed coking feed oil used is this paper is shown in Table S5 in the Supporting Information.
The calculated values of the distillation range, the contents of SARA, the number of aromatic rings, the number of naphthenic rings, and the element contents are in great agreement with the measured values (the measured properties of the residue oil and the calculated values according to the molecular composition matrix were presented in Figure S2 and Table S4 in the Supporting Information). It means that the molecular composition matrix constructed by the above method could describe the molecular composition of the residue oil well.