A resummed thermodynamic perturbation theory for positive and negative hydrogen bond cooperativity in water

2019 ◽  
Vol 31 (18) ◽  
pp. 184001 ◽  
Author(s):  
Bennett D Marshall
Keyword(s):  
Hydrogen Bond ◽  
Perturbation Theory ◽  
Thermodynamic Perturbation Theory ◽  
Hydrogen Bond Cooperativity ◽  
Thermodynamic Perturbation

scholarly journals A simple second order thermodynamic perturbation theory for associating fluids

2021 ◽  
Vol 24 (3) ◽  
pp. 33602
Author(s):  
B. D. Marshall
Keyword(s):  
Hydrogen Bond ◽  
Perturbation Theory ◽  
General Solution ◽  
Pure Component ◽  
Second Order ◽  
Order Effects ◽  
Thermodynamic Perturbation Theory ◽  
Associating Fluids ◽  
Hydrogen Bond Cooperativity ◽  
Second Order Perturbation Theory

An approximation within Wertheim's second order perturbation theory is proposed which allows for the development of a general solution for pure component fluids with an arbitrary number and functionality of association sites. The solution is closed, concise and general for all second order effects such as ring formation, steric hindrance and hydrogen bond cooperativity. The approach is validated by comparison to hydrogen bond structure data for liquid water.

Thermodynamic perturbation theory coefficients for ellipsoidal molecules

2021 ◽  
pp. 113209
Author(s):  
Nathan Barros de Souza ◽  
Joyce Tavares Lopes ◽  
Luís Fernando Mercier Franco
Keyword(s):  
Perturbation Theory ◽  
Thermodynamic Perturbation Theory ◽  
Thermodynamic Perturbation
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