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.