TY - JOUR
T1 - Prediction of Asphaltene Precipitation in Organic Solvents via COSMO-SAC
AU - Islam, Md Rashedul
AU - Hao, Yifan
AU - Wang, Meng
AU - Chen, Chau Chyun
N1 - Funding Information:
The authors gratefully acknowledge the financial support of the Jack Maddox Distinguished Engineering Chair Professorship in Sustainable Energy sponsored by the J.F Maddox Foundation.
Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/9/21
Y1 - 2017/9/21
N2 - Asphaltene precipitation is driven by self-association of asphaltene molecules to form nanoaggregates and subsequent formation of clusters from nanoaggregates (Mullins, O. C. Energy Fuels 2010, 24 (4), 2179-2207). Recently, a novel thermodynamic framework was proposed for the onset of asphaltene nanoaggregation in binary solvents with a functional group-based UNIFAC model (Wang, M., et al. AIChE J. 2016, 62 (4), 1254-1264). In this work, a computational chemistry-based COSMO-SAC model is applied with the aggregation thermodynamics to predict asphaltene precipitation. The predictions are further improved with the use of apparent sigma profiles based on the conceptual segment approach (Islam, M. R., Chen, C.-C. Ind. Eng. Chem. Res. 2015, 54 (16), 4441-4454).
AB - Asphaltene precipitation is driven by self-association of asphaltene molecules to form nanoaggregates and subsequent formation of clusters from nanoaggregates (Mullins, O. C. Energy Fuels 2010, 24 (4), 2179-2207). Recently, a novel thermodynamic framework was proposed for the onset of asphaltene nanoaggregation in binary solvents with a functional group-based UNIFAC model (Wang, M., et al. AIChE J. 2016, 62 (4), 1254-1264). In this work, a computational chemistry-based COSMO-SAC model is applied with the aggregation thermodynamics to predict asphaltene precipitation. The predictions are further improved with the use of apparent sigma profiles based on the conceptual segment approach (Islam, M. R., Chen, C.-C. Ind. Eng. Chem. Res. 2015, 54 (16), 4441-4454).
UR - http://www.scopus.com/inward/record.url?scp=85030084690&partnerID=8YFLogxK
U2 - 10.1021/acs.energyfuels.7b01129
DO - 10.1021/acs.energyfuels.7b01129
M3 - Article
AN - SCOPUS:85030084690
SN - 0887-0624
VL - 31
SP - 8985
EP - 8996
JO - Energy and Fuels
JF - Energy and Fuels
IS - 9
ER -