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Current Perspective on Atomistic Force Fields of Polymers

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Forcefields for Atomistic-Scale Simulations: Materials and Applications

Part of the book series: Lecture Notes in Applied and Computational Mechanics ((LNACM,volume 99))

Abstract

The theoretical toolbox of polymer physics has expanded over the years, beginning from simple phenomenological theories to detailed field-theoretical and generic toy models of polymer chains. One major bottleneck of these methods relates to the issue of scale and resolution as both the structure and dynamics of a long polymer chain and the local physical and chemical interactions at the level of its repeat unit cannot be studied together. As a case in point, minor variations in the chemistry and/or arrangement of repeat units of a polymer may greatly influence the polymer behavior, which is difficult to capture using generic bead-spring models of the polymer chain. This is where atomistic simulation comes into picture. With gradual increase in computational capabilities, it is now possible, up to a reasonable extent, to simulate polymers with atomistic resolution. We present a state of the art review of the atomistic simulation of polymers with emphasis on the atomistic force fields used in these simulations. Various force fields used in atomistic simulations are described, along with a discussion of their strengths and weaknesses. This is followed by a discussion on some of the application areas where atomistic simulations have been successfully used in polymer science and an outlook on some other upcoming applications that may potentially benefit from atomistic simulations. This review should be of interest to computational researchers working on the use of atomistic simulations in polymer science and experimentalists seeking to find complementary computational tools for polymer design.

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Notes

  1. 1.

    The length of segment in the freely jointed chain model is called the ‘Kuhn length’, \({b}_{K}\), that is defined as twice the persistence length of the polymer chain. For an ideal chain, \(\langle {R}_{e}^{2}\rangle ={b}_{K}{N}^{2}\) where \(N\) is the number of segments (often referred as ‘Kuhn segment’). Since the persistence length is considered independent of polymer molecular weight \(M\), the same scaling \(\langle {R}_{e}^{2}\rangle \propto M\) is expected for an ideal chain. In freely rotating chain, an additional prefactor of \(\frac{1+\mathrm{cos}\theta }{1-\mathrm{cos}\theta }\) appears in the equation but the same scaling behavior with the number of segments (and molecular weight) is obtained for an ideal chain.

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Authors and Affiliations

  1. Department of Chemical Engineering, Indian Institute of Technology Roorkee, Roorkee, 247667, Uttarakhand, India

    Kiranmai Yellam & Prateek K. Jha

  2. Department of Chemical Engineering, Jawaharlal Nehru Engineering College, MGM University, Aurangabad, 431003, India

    Ratna S. Katiyar

Authors
  1. Kiranmai Yellam
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  2. Ratna S. Katiyar
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  3. Prateek K. Jha
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Correspondence to Prateek K. Jha .

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Editors and Affiliations

  1. Department of Mechanical Engineering, University of Petroleum & Energy Studies, Dehradun, India

    Akarsh Verma

  2. Department of Materials and Production Engineering, KMUTNB, Bangkok, Thailand

    Sanjay Mavinkere Rangappa

  3. Department of Mechanical Science and Bioengineering, Osaka University, Osaka, Japan

    Shigenobu Ogata

  4. Department of Materials and Production Engineering, KMUTNB, Bangkok, Thailand

    Suchart Siengchin

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Yellam, K., Katiyar, R.S., Jha, P.K. (2022). Current Perspective on Atomistic Force Fields of Polymers. In: Verma, A., Mavinkere Rangappa, S., Ogata, S., Siengchin, S. (eds) Forcefields for Atomistic-Scale Simulations: Materials and Applications. Lecture Notes in Applied and Computational Mechanics, vol 99. Springer, Singapore. https://doi.org/10.1007/978-981-19-3092-8_3

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