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Supercritical multicomponent thermal fluid injection is a new technology with great potential for offshore heavy oil thermal recovery. In the process of thermal fluid generation, the reaction conditions including temperature, pressure, and the organic mass concentration in the reaction material will significantly affect its composition and injection rate and will further affect the thermal recovery and development quality of heavy oil. However, there is a lack of relevant research on the variation rules and control methods of the composition and injection rate of supercritical multicomponent thermal fluids, resulting in a lack of technical mechanisms for effective optimization. To fill this gap, a reaction molecular dynamics simulation method was used to simulate thermal fluid generation under different temperatures, pressures, and organic mass concentrations. The changes in thermal fluid composition and yield with reaction conditions were studied, and a control model of thermal fluid composition and yield was established. The proportional relationship between the thermal fluid generation scale of an offshore heavy oil platform and the simulated thermal fluid generation scale is analyzed, and a collaborative optimization method of thermal fluid composition and injection rate in field applications is proposed. The results show the following: (1) The higher the mass concentration of organic matter, the higher the content of supercritical carbon dioxide and supercritical nitrogen in thermal fluids, and the lower the content of supercritical water. (2) The higher the temperature and pressure, the higher the thermal fluid yield, and the higher the organic mass concentration, the lower the thermal fluid yield. (3) The component fitting model conforms to the power function relationship, and the coefficient of determination R² is greater than 0.9; the yield fitting model conforms to the modified inverse linear logarithmic function relationship, the determination coefficient R² is greater than 0.8, and the fitting degree is high. (4) The ratio between the actual injection rate of thermal fluids in the mine field and the molecular simulated thermal fluid yield is the ratio of organic matter mass in the platform thermal fluid generator and organic matter mass in the simulated box. (5) Based on the composition and yield control model, combined with the simulation of the ratio relationship between yield and injection rate in the field, a collaborative optimization method of thermal fluid composition and injection rate was established. The research results can provide an effective technical method for predicting, controlling, and optimizing the composition and injection rate of supercritical multicomponent thermal fluids. Full article