Thermodynamic and flash equilibrium calculations are the cornerstones of simulation process calculations. The iterative approach, a widely used nonlinear problem-solving technique, relies on derivative calculations throughout the procedure that directly affect the stability and effectiveness of the solution. In this study, we use state-of-the-art automatic differentiation frameworks for thermodynamic calculations to obtain precise derivatives without altering the logic of the algorithm. This contrasts with traditional numerical differentiation algorithms and significantly improves the convergence and computational efficiency of process simulations in contrast to numerical differentiation algorithms. Standard chemical phase equilibrium calculations such as PT, PV, and PH flash are used to evaluate an automated differentiation approach with respect to numerical stability and iteration counts. It is used to evaluate the iteration count. The results of the experiment showed that the automatic differentiation method has a more uniform gradient distribution and requires fewer convergence iterations. The experimental results show that the system shows that the process is more uniform. The gradient distribution and computational convergence curves help to highlight the improvements provided by automatic differentiation. In addition, this method shows greater generalizability and can be used more easily in the calculation of various other chemical simulation modules.

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