The two-dimensional carbon sheet graphene and its three dimensional cousins fullerene and carbon nanotubes (CNTs) share a huge scientific interest due to their interesting mechanical and electrical properties, with many realised and potential applications. The interaction of these nanoparticles with biological material is of specific interest with respect to their toxicity.

To address these concerns, a number of groups developed Martini models for fullerene [1,2,12], CNTs [3,4,9,13], and graphene [5,10], and explore how they interact with lipids and surfactants. In addition, the interaction of other nanoparticles such as gold clusters [6,11] or coated nanoparticles [7,8] with lipid membranes have been addressed using Martini.

Besides, we see a growing use of Martini models of nanoparticles in the field of material science, such as the modeling of bulk heterojunction morphologies composed of blends of conjugated polymers and fullerene derivatives, used in organic photovoltaics [14-17]. We expect many more of such studies in the near future, for a recent overview see [18].

  • [1] J. Wong-Ekkabut, S. Baoukina, W. Triampo, I.M. Tang, D.P. Tieleman, L. Monticelli. Computer simulation study of fullerene translocation through lipid membranes, Nat Nanotechnol 3:363-368, 2008.
  • [2] R.S. Rozario, C.L. Wee, E.J. Wallace, M.S.P. Sansom. The interaction of C60 and its derivatives with a lipid bilayer via molecular dynamics simulations. Nanotechnology 20:115102, 2009.
  • [3] E.J. Wallace, M.S.P. Sansom. Carbon nanotube self-assembly with lipids and detergent: a molecular dynamics study, Nanotechnology 20:045101, 2009.
  • [4] N. Patra, P. Kral. Controlled self-assembly of filled micelles on nanotubes, J. Am. Chem. Soc., 133:6146–6149, 2011.
  • [5] A.V. Titov, P. Kral, R. Pearson. Sandwiched graphene−membrane superstructures, ACS Nano, 4:229–234, 2010.
  • [6] J.Q. Lin, Y.G. Zheng, H.W. Zhang, Z. Chen. A simulation study on nanoscale holes generated by gold nanoparticles on negative lipid bilayers. Langmuir, 27:8323–8332, 2011.
  • [7] J. P. Prates Ramalho, P. Gkeka, L. Sarkisov. Structure and phase transformations of DPPC lipid bilayers in the presence of nanoparticles: insights from coarse-grained molecular dynamics simulations. Langmuir, 27:3723–3730, 2011.
  • [8] P. Gkeka, P. Angelikopoulos. The role of patterned hydrophilic domains in nanoparticle-membrane interactions. Curr. Nanoscience, 7:690-698, 2011.
  • [9] H. Lee, H. Kim. Self-assembly of lipids and single-walled carbon nanotubes: effects of lipid structure and PEGylation. J. Phys. Chem. C 116:9327-9333, 2012.
  • [10] D. Wu, X. Yang, Coarse-grained molecular simulation of self-assembly for nonionic surfactants on graphene nanostructures. J. Phys. Chem. B, Article ASAP, 2012. DOI: 10.1021/jp3043939
  • [11] S. Nangia, R. Sureshkumar. Effects of nanoparticle charge and shape anisotropy on translocation through cell membranes. Langmuir, Just Accepted, 2012. DOI: 10.1021/la303449d
  • [12] K. Lai, B. Wang, Y. Zhang, Y. Zheng, Computer simulation study of nanoparticles interact with lipid membrane under mechanical stress. Phys. Chem. Chem. Phys, Just Accepted, 2012. DOI: 10.1039/C2CP42027A
  • [13] H. Lee. Interparticle dispersion, membrane curvature and penetration induced by single-walled carbon nanotubes wrapped with lipids and PEGylated lipids. J. Phys. Chem. B, Just Accepted Manuscript. DOI: 10.1021/jp308912r
  • [14] R. Alessandri, J.J. Uusitalo, A.H. De Vries, R.W.A. Havenith, S.J. Marrink. Bulk heterojunction morphologies with atomistic resolution from coarse-grain solvent evaporation simulations. JACS, 139:3697–3705, 2017. open access
  • [15] L. Qiu, J. Liu, R. Alessandri, X. Qiu, M. Koopmans, R.W.A. Havenith, S.J. Marrink, R.C. Chiechi, L.J.A. Koster, J.C. Hummelen. Enhancing doping efficiency by improving host-dopant miscibility for fullerene-based n-type thermoelectrics. Journal of Material Chemistry A, 5:21234-2124, 2017. abstract
  • [16] J. Liu, L. Qiu, R. Alessandri, X. Qiu, G. Portale, J. Dong, W. Talsma, G. Ye, A.A. Sengrian, P.C.T. Souza, M.A. Loi, R.C. Chiechi, S.J. Marrink, J.C. Hummelen, L.J.A. Koster. Enhancing Molecular n-Type Doping of Donor–Acceptor Copolymers by Tailoring Side Chains. Advanced Materials, 30:1704630, 2018. doi:10.1002/adma.201704630
  • [17] R. Alessandri, S. Sami, J. Barnoud, A.H. de Vries, S.J. Marrink, R.W.A. Havenith. Resolving donor–acceptor interfaces and charge carrier energy levels of organic semiconductors with polar side chains. Advanced Funct. Materials, 2004799, 2020 . doi:10.1002/adfm.202004799
  • [18] R. Alessandri, F. Grünewald, S.J. Marrink. Martini Perspective in Materials Science, Adv. Materials 2021.