A new algorithm for estimating association parameters in molecular-based equations of state by quantum chemistry
Date of Original Version
This note presents a new algorithm for estimating association parameters within molecular-based equations of state that allows the user to incorporate results from quantum chemistry. Using the simplified SAFT equation as an example, we show that the traditional parameter estimation approach (i.e., fitting parameters to vapor pressure and liquid density data) provides results that run counter to quantum chemistry findings on association strengths. Numerical results show that the parameter estimation approach proposed in this work provides a much more appropriate match to quantum chemistry results and gives markedly different amounts of site-site bonding. © 2008 Elsevier Ltd. All rights reserved.
Publication Title, e.g., Journal
Computers and Chemical Engineering
Lucia, Angelo, Leah M. Octavio, and Donald P. Visco. "A new algorithm for estimating association parameters in molecular-based equations of state by quantum chemistry." Computers and Chemical Engineering 33, 2 (2009): 531-533. doi: 10.1016/j.compchemeng.2008.10.015.