TY - JOUR

T1 - A collocation method for surface tension calculations with the density gradient theory

AU - Larsen, Peter Mahler

AU - Maribo-Mogensen, Bjørn

AU - Kontogeorgis, Georgios M.

PY - 2016

Y1 - 2016

N2 - Surface tension calculations are important in many industrial applications and over a wide range of temperatures, pressures and compositions. Empirical parachor methods are not suitable over a wide condition range and the combined use of density gradient theory with equations of state has been proposed in literature. Often, many millions of calculations are required in the gradient theory methods, which is computationally very intensive. In this work, we have developed an algorithm to calculate surface tensions an order of magnitude faster than the existing methods, with no loss of accuracy. The new method can be used with any equation of state, and gives much improved performance. In this work, the new method for solving the gradient density theory equations is combined with cubic equations of state and the Cubic-Plus-Association model. Applications for both binary and multicomponent mixtures and for both hydrocarbon and associating systems are shown. For most systems, the predictions obtained are in good agreement with experimental data. However, cases have been identified where further investigation is needed.

AB - Surface tension calculations are important in many industrial applications and over a wide range of temperatures, pressures and compositions. Empirical parachor methods are not suitable over a wide condition range and the combined use of density gradient theory with equations of state has been proposed in literature. Often, many millions of calculations are required in the gradient theory methods, which is computationally very intensive. In this work, we have developed an algorithm to calculate surface tensions an order of magnitude faster than the existing methods, with no loss of accuracy. The new method can be used with any equation of state, and gives much improved performance. In this work, the new method for solving the gradient density theory equations is combined with cubic equations of state and the Cubic-Plus-Association model. Applications for both binary and multicomponent mixtures and for both hydrocarbon and associating systems are shown. For most systems, the predictions obtained are in good agreement with experimental data. However, cases have been identified where further investigation is needed.

KW - Collocation method

KW - CPA

KW - Density gradient theory

KW - Surface tension

U2 - 10.1016/j.fluid.2015.08.024

DO - 10.1016/j.fluid.2015.08.024

M3 - Journal article

VL - 408

SP - 170

EP - 179

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

SN - 0378-3812

ER -