Method for simulating and calculating interaction parameters among chemical components by using computer

The invention provides a method for simulating and calculating interaction parameters among chemical components by using a computer. The method comprises the steps of: (1) drawing the molecular formulas of two kinds of components to be simulated by using a Visualizer module of MS (Microsoft) software; (2) performing energy minimization treatment by using Minimize in a Discover module of the MS software; (3) performing structure optimization by using a Focite module of the MS software; (4) performing molecular dynamics structure optimization by using the Discover module of the MS software, analyzing by using analysis in the Discover module to search a conformation with minimal energy; (5) performing Blends computation by using a Blends module of the MS software to obtain a table file; and (6) performing analysis and calculation on the table file by using analysis in the Blends module of the MS software to obtain the interaction parameters of the two kinds of components in different temperature ranges. The method disclosed by the invention has a wide determination range, the interaction parameters of any two kinds of components among heavy oil components can be calculated, and thus, a large amount of experiment cost and labor cost are saved.