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Molecular dynamics simulations of structure and dynamics in aqueous solution of neutral and ionized derivatives of poly(vinyl amine): methyl, n-propyl, and iso-propyl substitutions

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Abstract

Chain dimensions, intermolecular structure and hydration of a series of uncharged and cationic poly(vinyl amine) [PVAm] linear polymers having hydrophobic substituent methyl, n-propyl, and isopropyl in the monomer are studied in aqueous solution by molecular dynamics simulations. A conformational transition occurs in the degree of ionization, α, range 0.3 to 0.4. Among the polymers studied, isopropyl substituted PVAm is most hydrophobic and methyl substituted PVAm is the least. The extent of hydrophobicity of the chemical structure is directly correlated to the size of the polymer chain. Conformational dynamics become slower with increase in the degree of charge of the chain and with the size of the substituent side group. The significant hydration of the polymers takes place for 0 ≤ α ≤ 0.5. While the number of H-bonds is not affected significantly by the chemical structure of the chain the relaxation dynamics of polymer-water H-bonds is significantly affected, with the more hydrophobic polymer showing the slowest dynamics. The steric hindrance provided by the hydrophobic substituent groups is responsible for slowing of water orientation dynamics in the vicinity of the polymer. The counter-ion condensation is clearly better and the bound water content is less for the relatively more hydrophobic polymer. The overall behavior of structure and dynamics is in qualitative agreement with that known for other types of polyelectrolytes and solutes in aqueous solution.

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Acknowledgments

The authors are grateful for the availability of VIRGO supercomputing cluster at the HPCE at Indian Institute of Technology Madras, on which the MD production simulations were performed. Most of the NVT equilibration steps and various structural and energetic analysis were carried out on Linux workstations in the Macromolecular Modeling and Simulation laboratory.

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  1. Macromolecular Modeling and Simulation Lab, Department of Chemical Engineering, Indian Institute of Technology (IIT) Madras, Chennai, 600036, India

    Sushil Pachpinde & Upendra Natarajan

  2. BioSim Lab, Department of Biotechnology, Bhupat and Jyoti Mehta School of Biosciences, Indian Institute of Technology (IIT) Madras, Chennai, 600036, India

    M. HamsaPriya

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  1. Sushil Pachpinde
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Correspondence to Upendra Natarajan.

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Supplementary information

Supporting information includes the tables for following: tacticity sequence used in the study, ionization protocol used to simulate indirect effect of pH, number of hydrogen bonds between monomer and water, number of intra-chain hydrogen bonds formed within the segments of the polymer chain, relaxation of polymer-water hydrogen bonds, relaxation of intra-chain hydrogen bonds within the polymer chain. Figures for system snapshots showcasing initial system setup, radial distribution function plots for monomer–water pair, radial distribution function plots for monomer-Cl– pair, radial distribution function plots for N+-OW atom pair, radial distribution function plots for N+-Cl– atom pair, snapshot depicting counter-ion condensation on polymer chain.

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Pachpinde, S., HamsaPriya, M. & Natarajan, U. Molecular dynamics simulations of structure and dynamics in aqueous solution of neutral and ionized derivatives of poly(vinyl amine): methyl, n-propyl, and iso-propyl substitutions. J Mol Model 28, 151 (2022). https://doi.org/10.1007/s00894-022-05139-2

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