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  4. Linear Solvation-energy Relationships (lser) and Equation-of-state Thermodynamics: on the Extraction of Thermodynamic Information From the Lser Database
 
research article

Linear Solvation-energy Relationships (lser) and Equation-of-state Thermodynamics: on the Extraction of Thermodynamic Information From the Lser Database

Panayiotou, Costas
•
Zuburtikudis, Ioannis
•
Abu Khalifeh, Hadil
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January 11, 2023
Liquids

There is a remarkable wealth of thermodynamic information in freely accessible databases, the LSER database being a classical example. The LSER, or Abraham solvation parameter model, is a very successful predictive tool in a variety of applications in the (bio)chemical and environmental sector. The model and the associated database are very rich in thermodynamic information and information on intermolecular interactions, which, if extracted properly, would be particularly useful in various thermodynamic developments for further applications. Partial Solvation Parameters (PSP), based on equation-of-state thermodynamics, are designed as a versatile tool that would facilitate this extraction of information. The present work explores the possibilities of such an LSER-PSP interconnection and the challenging issues this effort is faced with. The thermodynamic basis of the very linearity of the LSER model is examined, especially, with respect to the contribution of strong specific interactions in the solute/solvent system. This is done by combining the equation-of-state solvation thermodynamics with the statistical thermodynamics of hydrogen bonding. It is verified that there is, indeed, a thermodynamic basis of the LFER linearity. Besides the provenance of the sought linearity, an insight is gained on the thermodynamic character and content of coefficients and terms of the LSER linearity equations. The perspectives from this insight for the further development of LSER and related databases are discussed. The thermodynamic LSER-PSP interconnection is examined as a model for the exchange in information between QSPR-type databases and equation-of-state developments and the associated challenges are examined with representative calculations.

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Type
research article
DOI
10.3390/liquids3010007
Web of Science ID

WOS:001487569500001

Author(s)
Panayiotou, Costas

Aristotle University of Thessaloniki

Zuburtikudis, Ioannis

Abu Dhabi University

Abu Khalifeh, Hadil

Abu Dhabi University

Hatzimanikatis, Vassily  

EPFL

Date Issued

2023-01-11

Publisher

MDPI

Published in
Liquids
Volume

3

Issue

1

Start page

66

End page

89

Subjects

Abraham LSER model

•

hydrogen bonding

•

molecular descriptors

•

Partial Solvation Parameters

URL

Download link for Supplementary Materials

https: //www.mdpi.com/article/10.3390/liquids3010007/s1
Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCSB  
FunderFunding(s)Grant NumberGrant URL

ASPIRE

AARE20-246

ASPIRE

ASPIRE Awards for Research Excellence

Available on Infoscience
May 22, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/250364
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