Spatial Correlation in Typical Binary Polycondensation Systems: An Essential Extension of the Kirkwood-Buff Theory

doi:10.1007/s40242-023-3005-5

Chemical Research in Chinese Universities ›› 2023, Vol. 39 ›› Issue (6): 985-991.doi: 10.1007/s40242-023-3005-5

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Spatial Correlation in Typical Binary Polycondensation Systems: An Essential Extension of the Kirkwood-Buff Theory

GU Fang¹, LI Jiangtao¹, HONG Xiaozhong², and WANG Haijun^1,3,4

1. College of Chemistry and Materials Science, Hebei University, Baoding 071002, P.R. China;
2. College of Physical Science and Technology, Hebei University, Baoding 071002, P.R. China;
3. Chemical Biology Key Laboratory of Hebei Province, Hebei University, Baoding 071002, P.R. China;
4. Key Laboratory of Medicinal Chemistry and Molecular Diagnosis, Ministry of Education, Hebei University, Baoding 071002, P.R. China

Received:2023-01-12 Online:2023-12-01 Published:2023-11-18
Contact: WANG Haijun, HONG Xiaozhong E-mail:whj@hbu.edu.cn;hxz@hbu.edu.cn
Supported by:
This work was supported by the Natural Science Foundation of Hebei Province, China (No.B2022201050) and the Interdisciplinary Research Program of Natural Science of Hebei University, China (No.DXK202112).

Abstract

Abstract: We present the isothermal susceptibility (X_T) for the typical binary polycondensation system of A_f -B_g type, and relate X_T to the weight-average degree of polymerization in terms of the Kirkwood-Buff (KB) theory. The investigation is based on a new expression of X_T for mixtures, which is still expressed by the KB integrals (KBIs) but endowed with an explicit physical interpretation. For polymerization systems, it is proposed that the KBIs can be further decomposed according to whether there exists a bond between particles when conversions (extents of reaction) of functional groups are incorporated into the KBIs. In this way, X_T is directly decomposed into its relevant components as well. This is especially useful to reveal the relationship between local structures and average properties of various polymerization systems. As a consequence, the effect of polymerization on X_T is greatly simplified in comparison with the free energy route. Therefore, we have provided a very simple method to carry out some thermodynamic properties of polymerization systems.

Key words: Isothermal compressibility, Polycondensation, Kirkwood-Buff theory, Radial distribution function, Spatial correlation

GU Fang, LI Jiangtao, HONG Xiaozhong, and WANG Haijun. Spatial Correlation in Typical Binary Polycondensation Systems: An Essential Extension of the Kirkwood-Buff Theory[J]. Chemical Research in Chinese Universities, 2023, 39(6): 985-991.

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Spatial Correlation in Typical Binary Polycondensation Systems: An Essential Extension of the Kirkwood-Buff Theory

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