TY - RPRT

T1 - Computation of Phase Equilibrium and Phase Envelopes

AU - Ritschel, Tobias Kasper Skovborg

AU - Jørgensen, John Bagterp

PY - 2017

Y1 - 2017

N2 - In this technical report, we describe the computation of phase equilibrium and phase envelopes based on expressions for the fugacity coefficients. We derive those expressions from the residual Gibbs energy. We consider 1) ideal gases and liquids modeled with correlations from the DIPPR database and 2) nonideal gases and liquids modeled with cubic equations of state. Next, we derive the equilibrium conditions for an isothermal-isobaric (constant temperature, constant pressure) vapor-liquid equilibrium process (PT flash), and we present a method for the computation of phase envelopes. We formulate the involved equations in terms of the fugacity coefficients. We present expressions for the first-order derivatives. Such derivatives are necessary in computationally efficient gradient-based methods for solving the vapor-liquid equilibrium equations and for computing phase envelopes. Finally, we describe a Matlab program that computes the phase envelope of a mixture. We present the source code and discuss practical details of the implementation.

AB - In this technical report, we describe the computation of phase equilibrium and phase envelopes based on expressions for the fugacity coefficients. We derive those expressions from the residual Gibbs energy. We consider 1) ideal gases and liquids modeled with correlations from the DIPPR database and 2) nonideal gases and liquids modeled with cubic equations of state. Next, we derive the equilibrium conditions for an isothermal-isobaric (constant temperature, constant pressure) vapor-liquid equilibrium process (PT flash), and we present a method for the computation of phase envelopes. We formulate the involved equations in terms of the fugacity coefficients. We present expressions for the first-order derivatives. Such derivatives are necessary in computationally efficient gradient-based methods for solving the vapor-liquid equilibrium equations and for computing phase envelopes. Finally, we describe a Matlab program that computes the phase envelope of a mixture. We present the source code and discuss practical details of the implementation.

M3 - Report

T3 - DTU Compute Technical Report-2017

BT - Computation of Phase Equilibrium and Phase Envelopes

PB - DTU Compute

ER -