Determination of θ-conditions for the parameterization of the intrachain stiffness of a linear polymer chain in the dissipative particle dynamic method
P.V. Komarov1, I.K. Patrenkov, M.D. Malyshev1, M.K. Glagolev1
Tver State University
1 A.N. Nesmeyanov Institute of Organoelement Compounds of RAS
DOI: 10.26456/pcascnn/2025.17.433
Original article
Abstract: To construct mesoscale models of molecular systems, the structure of all chemical components is simplified through a transformation known as «coarsening». In the case of modeling polymer materials, the conformational properties of roughened polymer chain models may not correspond to the original chemical prototypes. This can be compensated by introducing additional potentials into the model. Conditions for a model of a linear polymer chain with «beads and springs» in the infinitely diluted solution are determined using the dissipative particle dynamic method. It has been shown that the maximum amplitude value of the conservative force, that determines the interaction between the polymer and the solvent corresponding to these conditions, strongly depends on the stiffness constant Kb of the bond deformation potential. When Kb is greater than 30, this value tends to saturate. For Kb = 200, a relationship between the characteristic ratio of model chain lengths and the stiffness constant Ka was calculated. The results obtained are in good agreement with literature data and can be reproduced using theoretical calculations. The functional relationship between C∞ and Ka is universal and can be applied to construct accurate models of various polymers when their conformational characteristics are important.
Keywords: mesoscale simulation, dissipative particle dynamics, linear polymer chains, intrachain stiffness, characteristic ratio
- Pavel V. Komarov – Dr. Sc., Docent, Leading Researcher, Laboratory of Physical Chemistry of Polymers, A.N. Nesmeyanov Institute of Organoelement Compounds of RAS
- Ivan K. Patrenkov – 1st year postgraduate student, Department of General Physics, Tver State University
- Maxim D. Malyshev – Ph. D., Junior Researcher, Laboratory of Computer Simulations of Macromolecules, A.N. Nesmeyanov Institute of Organoelement Compounds of RAS
- Mikhail K. Glagolev – Ph. D., Researcher, Laboratory of Physical Chemistry of Polymers, A.N. Nesmeyanov Institute of Organoelement Compounds of RAS
For citation:
Komarov P.V., Patrenkov I.K., Malyshev M.D., Glagolev M.K. Opredelenie θ-uslovij dlya parametrizatsii vnutritsepnoj zhestkosti modeli linejnoj polimernoj tsepi v metode dissipativnoj dinamiki chastits [Determination of θ-conditions for the parameterization of the intrachain stiffness of a linear polymer chain in the dissipative particle dynamic method], Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2025, issue 17, pp. 433-446. DOI: 10.26456/pcascnn/2025.17.433. ⎘
Full article (in Russian): download PDF file
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