期刊
AICHE JOURNAL
卷 63, 期 2, 页码 781-791出版社
WILEY
DOI: 10.1002/aic.15413
关键词
computational chemistry; phase equilibrium; solid; liquid separations; thermodynamics; classical
资金
- Undergraduate Summer Scholars (USS) program through the Office of Research for Undergraduates at Miami University
- Miami University College of Engineering and Computing
An efficient method to predict modified separation of cohesive energy density model (MOSCED) parameters for nonelectrolyte solids using electronic structure calculations in SMD and SM8 continuum solvents is proposed and applied to acetanilide, acetaminophen, and phenacetin. The resulting parameters are ultimately used to predict the equilibrium solubility in a range of solvents over a range of temperatures. By combining MOSCED with SMD and SM8, we are able to leverage the strengths of both methods while eliminating shortcomings that would prevent their use alone for solvent selection in design processes involving nonelectrolyte solid solutes. Comparing to 77 non-aqueous experimental solubilities of acetaminophen over the range 10-30 degrees C, the proposed method has an average absolute error of 0.03 and 0.04 mol fracs for SMD and SM8 regressed parameters, respectively. Aqueous solubilities of acetaminophen over this temperature range are predicted with an average error of 0.030 and 0.0023 mol fracs, respectively. (c) 2016 American Institute of Chemical Engineers AIChE J, 63: 781-791, 2017
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