Determination of cubic equation of state parameters for pure fluids from first principle solvation calculations

AIChE Journal ◽  
2008 ◽  
Vol 54 (8) ◽  
pp. 2174-2181 ◽  
Author(s):  
Chieh‐Ming Hsieh ◽  
Shiang‐Tai Lin
Keyword(s):  
Equation Of State ◽  
First Principle ◽  
Cubic Equation Of State ◽  
Pure Fluids ◽  
Cubic Equation

scholarly journals A five-parameter cubic equation of state for pure fluids and mixtures

2019 ◽  
Vol 3 ◽  
pp. 100026
Author(s):  
Pradnya N.P. Ghoderao ◽  
Vishwanath H. Dalvi ◽  
Mohan Narayan
Keyword(s):  
Equation Of State ◽  
Cubic Equation Of State ◽  
Pure Fluids ◽  
Cubic Equation

scholarly journals A MultiScale Gibbs-Helmholtz Constrained Cubic Equation of State

2010 ◽  
Vol 2010 ◽  
pp. 1-10 ◽  
Author(s):  
Angelo Lucia
Keyword(s):  
High Pressure ◽  
Equation Of State ◽  
Internal Energy ◽  
Equations Of State ◽  
Energy Parameter ◽  
New Approach ◽  
Cubic Equation Of State ◽  
Cubic Equation ◽  
Dynamics Simulations

This paper presents a radically new approach to cubic equations of state (EOS) in which the Gibbs-Helmholtz equation is used to constrain the attraction or energy parameter, a. The resulting expressions for for pure components and for mixtures contain internal energy departure functions and completely avoid the need to use empirical expressions like the Soave alpha function. Our approach also provides a novel and thermodynamically rigorous mixing rule for . When the internal energy departure function is computed using Monte Carlo or molecular dynamics simulations as a function of current bulk phase conditions, the resulting EOS is a multiscale equation of state. The proposed new Gibbs-Helmholtz constrained (GHC) cubic equation of state is used to predict liquid densities at high pressure and validated using experimental data from literature. Numerical results clearly show that the GHC EOS provides fast and accurate computation of liquid densities at high pressure, which are needed in the determination of gas hydrate equilibria.

Development of a five-parameter cubic equation of state

1986 ◽  
Vol 28 (2) ◽  
pp. 119-136 ◽  
Author(s):  
Yoshinori Adachi ◽  
Hidezumi Sugie ◽  
Benjamin C.-Y. Lu
Keyword(s):  
Equation Of State ◽  
Cubic Equation Of State ◽  
Cubic Equation
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