Three-body potential for simulating bond swaps in molecular dynamics

  • Francesco Sciortino
Tips and Tricks


Novel soft matter materials join the resistance of a permanent mesh of strong inter-particle bonds with the self-healing and restructuring properties allowed by bond-swapping processes. Theoretical and numerical studies of the dynamics of coarse-grained models of covalent adaptable networks and vitrimers require effective algorithms for modelling the corresponding evolution of the network topology. Here I propose a simple trick for performing molecular dynamics simulations of bond-swapping network systems with particle-level description. The method is based on the addition of a computationally non-expensive three-body repulsive potential that encodes for the single-bond per particle condition and establishes a flat potential energy surface for the bond swap.

Graphical abstract


Tips and Tricks 


  1. 1.
    Damien Montarnal, Mathieu Capelot, François Tournilhac, Ludwik Leibler, Science 334, 965 (2011)CrossRefGoogle Scholar
  2. 2.
    Mathieu Capelot, Miriam M. Unterlass, François Tournilhac, Ludwik Leibler, ACS Macro Lett. 1, 789 (2012)CrossRefGoogle Scholar
  3. 3.
    Yi-Xuan Lu, François Tournilhac, Ludwik Leibler, Zhibin Guan, J. Am. Chem. Soc. 134, 8424 (2012)CrossRefGoogle Scholar
  4. 4.
    Frank Snijkers, Rossana Pasquino, Alfonso Maffezzoli, Soft Matter 13, 258 (2017)CrossRefGoogle Scholar
  5. 5.
    Frank Smallenburg, Ludwik Leibler, Francesco Sciortino, Phys. Rev. Lett. 111, 188002 (2013)CrossRefGoogle Scholar
  6. 6.
    Guohua Deng, Chuanmei Tang, Fuya Li, Huanfeng Jiang, Yongming Chen, Macromolecules 43, 1191 (2010)CrossRefGoogle Scholar
  7. 7.
    Keiichi Imato, Masamichi Nishihara, Takeshi Kanehara, Yoshifumi Amamoto, Atsushi Takahara, Hideyuki Otsuka, Angew. Chem. Int. Ed. 51, 1138 (2012)CrossRefGoogle Scholar
  8. 8.
    Christophe B. Minkenberg, Wouter E. Hendriksen, Feng Li, Eduardo Mendes, Rienk Eelkema, Jan H. van Esch, Chem. Commun. 48, 9837 (2012)CrossRefGoogle Scholar
  9. 9.
    C.A. Angell, Science 267, 1924 (1995)ADSCrossRefGoogle Scholar
  10. 10.
    Nadrian C. Seeman, Nature 421, 427 (2003)ADSMathSciNetCrossRefGoogle Scholar
  11. 11.
    Young Hoon Roh, Roanna C.H. Ruiz, Songming Peng, Jong Bum Lee, Dan Luo, Chem. Soc. Rev. 40, 5730 (2011)CrossRefGoogle Scholar
  12. 12.
    Flavio Romano, Francesco Sciortino, Phys. Rev. Lett. 114, 078104 (2015)ADSCrossRefGoogle Scholar
  13. 13.
    Niranjan Srinivas, Thomas E. Ouldridge, Petr Sulc, Joseph M. Schaeffer, Bernard Yurke, Ard A. Louis, Jonathan P.K. Doye, Erik Winfree, Nucl. Acids Res. 41, 10641 (2013)CrossRefGoogle Scholar
  14. 14.
    Francisco J. Martinez-Veracoechea, Bortolo M. Mognetti, Stefano Angioletti-Uberti, Patrick Varilly, Daan Frenkel, Jure Dobnikar, Soft Matter 10, 3463 (2014)ADSCrossRefGoogle Scholar
  15. 15.
    Francesca Bomboi et al., Nat. Commun. 7, 13191 (2016)ADSCrossRefGoogle Scholar
  16. 16.
    Francesco Sciortino, Alfons Geiger, H. Eugene Stanley, Nature 354, 218 (1991)ADSCrossRefGoogle Scholar
  17. 17.
    G. Kresse, J. Hafner, Phys. Rev. B 49, 14251 (1994)ADSCrossRefGoogle Scholar
  18. 18.
    Mark Tuckerman, Kari Laasonen, Michiel Sprik, Michele Parrinello, J. Chem. Phys. 99, 5749 (1995)CrossRefGoogle Scholar
  19. 19.
    J.P. Wittmer, H. Xu, J. Baschnagel, Phys. Rev. E 91, 022107 (2015)ADSMathSciNetCrossRefGoogle Scholar
  20. 20.
    Frank H. Stillinger, Thomas A. Weber, Phys. Rev. B 31, 5262 (1985)ADSCrossRefGoogle Scholar
  21. 21.
    G.A. Vliegenthart, J.F.M. Lodge, H.N.W. Lekkerkerker, Physica A: Stat. Mech. Appl. 263, 378 (1999)ADSCrossRefGoogle Scholar
  22. 22.
    Stefano Mossa, Francesco Sciortino, Piero Tartaglia, Emanuela Zaccarelli, Langmuir 20, 10756 (2004)CrossRefGoogle Scholar
  23. 23.
    Emanuela Del Gado, Annalisa Fierro, Lucilla de Arcangelis, Antonio Coniglio, Phys. Rev. E 69, 051103 (2004)CrossRefGoogle Scholar
  24. 24.
    Ivan Saika-Voivod, Emanuela Zaccarelli, Francesco Sciortino, Sergey V. Buldyrev, Piero Tartaglia, Phys. Rev. E 70, 041401 (2004)ADSCrossRefGoogle Scholar
  25. 25.
    Nicoletta Gnan, Emanuela Zaccarelli, Francesco Sciortino, Nat. Commun. 5, 3267 (2014)Google Scholar

Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2017

Authors and Affiliations

  1. 1.Physics DepartmentSapienza Università di RomaRomeItaly

Personalised recommendations