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Phase equilibrium calculation, also known as flash calculation, playssignificant roles in various aspects of petroleum and chemical industries.Since Michelsen proposed his milestone studies in 1982, through several decadesof development, the current research interest on flash calculation has beenshifted from accuracy to efficiency, but the ultimate goal remains the samefocusing on estimation of the equilibrium phase amounts and phase compositionsunder the given variable specification. However, finding the transition routeand its related saddle points are very often helpful to study the evolution ofphase change and partition. Motivated by this, in this study we apply thestring method to find the minimum energy paths and saddle points information ofa single-component VT flash model with the Peng-Robinson equation of state. Asthe system has strong stiffness, common ordinary differential equation solvershave their limitations. To overcome these issues, a Rosenbrock-type exponentialtime differencing scheme is employed to reduce the computational difficultycaused by the high stiffness of the investigated system. In comparison with thepublished results and experimental data, the proposed numerical algorithm notonly shows good feasibility and accuracy on phase equilibrium calculation, butalso successfully calculates the minimum energy path and and saddle point ofthe single-component VT flash model with strong stiffness.

Construction of a minimum energy path for the VT flash model by an exponential time differencing scheme with the string method