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

doi:10.1007/s40242-023-3005-5

高等学校化学研究 ›› 2023, Vol. 39 ›› Issue (6): 985-991.doi: 10.1007/s40242-023-3005-5

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

收稿日期:2023-01-12 出版日期:2023-12-01 发布日期:2023-11-18
通讯作者: WANG Haijun, HONG Xiaozhong E-mail:whj@hbu.edu.cn;hxz@hbu.edu.cn
基金资助:
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).

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).

摘要/Abstract

摘要： 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.

关键词: Isothermal compressibility, Polycondensation, Kirkwood-Buff theory, Radial distribution function, Spatial correlation

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]. 高等学校化学研究, 2023, 39(6): 985-991.

参考文献

[1] Allcock H. R., Lampe F. W., Mark J. E., Contemporary Polymer Chemistry, 3rd Ed., Pearson Education Inc., New Jersey, 2004
[2] Rubinstein M., Colby R., Polymer Physics, Oxford University Press, New York, 2003
[3] de Gennes P. G., Scaling Concepts in Polymer Physics, Cornell University Press, New York, 1979
[4] Flory P. J., Principles of Polymer Chemistry, Cornell University Press, New York, 1953
[5] Stockmayer W. H., J. Chem. Phys., 1943, 11, 45
[6] Kirkwood J. G., Buff F. P., J. Chem. Phys., 1951, 19, 774
[7] Matteoli E., Mansoori G. A., Eds., Fluctuation Theory of Mixtures, Taylor & Francis, New York, 1990
[8] Ben-Naim A., Molecular Theory of Solutions, Oxford University Press, New York, 2006
[9] Ruckenstein E., Shulgi I. L., Thermodynamics of Solutions: from Gases to Pharmaceutics to Proteins, Springer, New York, 2009
[10] Ben-Naim A., J. Chem. Phys., 1977, 67, 4884
[11] Ploetz E. A., Smith P. E., Adv. Chem. Phys., 2013, 153, 311
[12] Lepori L., Matteoli E., J. Phys. Chem., 1988, 92, 6997
[13] Matteoli E., J. Phys. Chem. B, 1997, 101, 9800
[14] Newman K. E., Chem. Soc. Rev., 1994, 23, 31
[15] Ben-Naim A., J. Chem. Phys., 2008, 128, 084510
[16] Ben-Naim A., Santos A., J. Chem. Phys., 2009, 131,164512
[17] Ben-Naim A., J. Chem. Phys., 2008, 128, 234501
[18] Ben-Naim A., J. Chem. Phys., 2012, 137, 235102
[19] Ben-Naim A., J. Chem. Phys., 2013, 138, 224906
[20] Shulgin I. L., Ruckenstein E., J. Phys. Chem. B, 2006, 110, 12707
[21] Chitra R., Smith P. E., J. Phys. Chem. B, 2002, 106, 1491
[22] Smith P. E., Biophys. J., 2006, 91, 849
[23] Kang M., Smith P. E., J. Chem. Phys., 2008, 128, 244511
[24] Gee M. B., Smith P. E., J. Chem. Phys., 2009, 131, 165101
[25] Jiao Y., Smith P. E., J. Chem. Phys., 2011, 135, 014502
[26] Ploetz E. A., Smith P. E., J. Chem. Phys., 2011, 135, 044506
[27] Ploetz E. A., Bentenitis N., Smith P. E., J. Chem. Phys., 2010, 132, 164501
[28] Perera A., Sokoli F., Almásy L., Koga Y., J. Chem. Phys., 2006, 124, 124515
[29] Ben-Naim A., Navarro A. M., Leal J. M., Phys. Chem. Chem. Phys., 2008, 10, 2451
[30] Ellegaard M. D., Abildskov J., O’Connell J. P., Fluid Phase Equilibria, 2011, 302, 93
[31] Kruger P., Schnell S. K., Bedeaux D., Kjelstrup S., Vlugt T. J. H., Simon J.-M., J. Phys. Chem. Lett., 2013, 4, 235
[32] Tang A. C., The Statistical Theory of Polymeric Reactions, Science Press, Beijing, 1985
[33] Spouge J. L., J. Stat. Phys., 1986, 43, 143
[34] Tanaka F., Ishida M., Macromolecules, 1999, 32, 1271
[35] Tanaka F., Polymer Physics, Cambridge University Press, New York, 2011
[36] Li Z. S., Ba X. W., Sun C. C., Tang X. Y., Tang A. C., Macromolecules, 1991, 24, 3696
[37] Thamm M. V., Erukhimovivh I. Y., J. Chem. Phys., 2003,119, 2720
[38] Hansen J. P., McDonald I. R., Theory of Simple Liquids: with Applications to Soft Matter, 4th Ed., Academic Press, New York, 2013
[39] Santos A., A Concise Course on the Theory of Classical Liquids, Springer, Heidelberg, 2016
[40] Ben-Naim A., J. Chem. Phys., 1975, 63, 2064
[41] Carnahan N. F., Starling K. E., J. Chem. Phys., 1969, 51, 635
[42] Chapman W. G., Gubbins K. E., Jackson G., Radosz M., Ind. Eng. Chem. Res., 1990, 29, 1709
[43] Huang S. H., Radosz M., Ind. Eng. Chem. Res., 1991, 30, 1994
[44] Semenov A. N., Rubinstein M., Macromolecules, 1998, 31, 1373
[45] Bianchi E., Tartaglia P., Zaccarelli E., Sciortino F., J. Chem. Phys., 2008, 128, 144504
[46] Zhao Z. F., Wang H. J., Chem. J. Chinese Universities, 2008, 29(4), 805
[47] Wertheim M. S., J. Stat. Phys., 1984, 35, 19
[48] Wertheim M. S., J. Stat. Phys., 1984, 35, 35
[49] Wertheim M. S., J. Stat. Phys., 1986, 42, 459
[50] Wertheim M. S., J. Stat. Phys., 1986, 42, 477
[51] Miyaji M., Radola B., Simon J.-M., Krüger P., J. Chem. Phys., 2021, 154, 164506
[52] Krüger P., Phys. Rev. E, 2021, 103, L061301
[53] Shimizu S., Matubayasi N., Phys. Chem. Chem. Phys., 2020, 22, 28304
[54] Venetsanos F., Anogiannakis S. D., Theodorou D. N., Macromolecules, 2022, 55, 4852
[55] Tang H., Cai J., Zhu C. Y., Chen G. J., Wang X. H., Sun C. Y., J. Mol. Liq., 2022, 367, 120382
[56] Simon J.-M., Krüger P., Schnell S. K., Vlugt T. J. H., Kjelstrup S., Bedeaux D., J. Chem. Phys., 2022, 157, 130901
[57] Zhao Z. F., Wang H. J., Ba X. W., J. Chem. Phys., 2009, 131, 074101
[58] Liu S. J., Li J. T., Gu F., Wang H. J., Chin. J. Chem. Phys., 2019, 32, 379
[59] Wang H. J., Hong X. Z., Ba X. W., Chem. Phys. Lett., 2005, 413, 221
[60] Wang H. J., Hong X. Z., Ba X. W., Macromolecules, 2007, 40, 5593

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

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

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