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• W2171101310 abstract "Hydrogen bonding plays an important role in thermodynamic properties of polar fluids. Existing equations of state that include h-bonding cannot accurately predict the phase behavior for polar fluids. In the theories for h-bond-chain forming molecules, h-bonding strength is considered a constant at a given temperature and pressure. Infrared spectroscopy and ab initio calculations show that the h-bonding strength depends on whether or not the molecule was previously h-bonded at other sites. When an h-bond is formed between an already hydrogen-bonded species and a free species, the second h-bond has different energetic characteristics from the primary h-bond. In the case of l-alkanol self-h-bonding, the equilibrium constant for the second h-bond is ten times that for the primary h-bond. This phenomenon called h-bond cooperativity was incorporated in a lattice-fluid-hydrogen-bonding equation of state. Calculations for pure l-alkanols, show that the theory can be improved significantly by the incorporation of h-bond cooperativity. Agreement with the phase behavior and spectroscopic h-bonding data improves using cooperativity, without any additional adjustable parameters. Heat of mixing calculations agree well with the experimental data." @default.
• W2171101310 created "2016-06-24" @default.
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• W2171101310 date "2002-02-01" @default.
• W2171101310 modified "2023-09-26" @default.
• W2171101310 title "Lattice-fluid equation of state with hydrogen-bond cooperativity" @default.
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• W2171101310 doi "https://doi.org/10.1002/aic.690480221" @default.
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