Journal of Molecular Modeling

, 25:271 | Cite as

Molecular simulation of nanoparticles composed of mono- and bi-dispersed poly(ethylene oxide)

  • Visit Vao-soongnernEmail author
Original Paper


Monte Carlo simulation of coarse-grained poly(ethylene oxide) (PEO) models on high-coordination lattice was employed to investigate structural properties of nanoparticles composed of mono- and bi-dispersed molecular weight PEO with diameters ranging from 7.4 to 16.4 times the radius of gyration of polymers. For mono-dispersed chains, with an increasing PEO molecular weight, the bulk density increases and nanoparticle diameter is decreased. For nanoparticles with mixed molecular weights, shorter chains tend to segregate near the surface while the longer chains have more tendency to locate near the center of the particle. There is a higher degree of parallel orientation of the chains and bonds at the surface and this bond orientation pertains to a broader region. Compared to mono-dispersed nanoparticles, bond and chain orientations for both short- and long-chain components have no noticeable difference which is in contrast to the situation in polymer thin films and nanofibers where anisotropic orientation of short chain is enhanced in the presence of longer chains in mixed molecular weight systems.


Polymer surface Polymer nanoparticle Polyethylene oxide Molecular simulation 



All computations were performed at SUT High Performance Computer Cluster (SUT-HPCC).

Funding information

The author thanks Suranaree University of Technology (SUT) for the research support.

Compliance with ethical standards

Conflict of interest

The author declares that he has no conflict of interest.


  1. 1.
    Evangelopoulos AEAS, Glynos E, Madani-Grasset F, Koutsos V (2002) Elastic modulus of a polymer nanodroplet: theory and experiment. Langmuir 28:4754–4767CrossRefGoogle Scholar
  2. 2.
    Landfester K (2002) On the stability of liquid nanodroplets in polymerizable miniemulsions. J Dispers Sci Technol 23:167–173CrossRefGoogle Scholar
  3. 3.
    Strius RPWJ, Eicke HF (1991) Polymers in complex fluids—dynamic and equilibrium properties of nanodroplet-ABA block copolymer structures. J Phys Chem 95:5989–5996CrossRefGoogle Scholar
  4. 4.
    Nishihara M, Imai K, Yokoyama M (2009) Preparation of perfluorocarbon/fluoroalkyl polymer nanodroplets for cancertargeted ultrasound contrast agents. Chem Lett 38:556–557CrossRefGoogle Scholar
  5. 5.
    Kulkarni SA, Feng SS (2013) Effects of particle size and surface modification on cellular uptake and biodistribution of polymeric nanodroplets for drug delivery. Pharm Res 30:2512–2522CrossRefGoogle Scholar
  6. 6.
    Kocbek P, Kralj S, Kreft ME, Kristl J (2013) Targeting intracellular compartments by magnetic polymeric nanodroplets. Eur J Pharm Sci 50:130–138CrossRefGoogle Scholar
  7. 7.
    Zhong GJ, Wang K, Zhang LF, Li ZM, Fong H, Zhu L (2011) Nanodroplet formation and exclusive homogenously nucleated crystallization in confined electrospun immiscible polymer blend fibers of polystyrene and poly(ethylene oxide). Polymer 52:5397–5402CrossRefGoogle Scholar
  8. 8.
    Maskey S, Osti NC, Perahia D, Grest GS (2013) Internal correlations and stability of polydots, soft conjugated polymeric nanodroplets. ACS Macro Lett 2:700–704CrossRefGoogle Scholar
  9. 9.
    Dashtimoghadam E, Mirzadeh H, Taromi FA, Nystrom B (2013) Microfluidic self-assembly of polymeric nanodroplets with tunable compactness for controlled drug delivery. Polymer 54:4972–4979CrossRefGoogle Scholar
  10. 10.
    Huggins ML (1942) The viscosity of dilute solutions of long-chain molecules. IV dependence on concentration. J Am Chem Soc 64:2716–2718CrossRefGoogle Scholar
  11. 11.
    Woodley DM, Dam C, Lam H, LeCave M, Devanand K, Selser JC (1992) Draining and long-ranged interactions in the poly(ethylene oxide)/water good solvent system. Macromolecules 25:5283–5286CrossRefGoogle Scholar
  12. 12.
    Yamakawa H (1971) Modern theory of polymer solutions. Harper and Row, New YorkGoogle Scholar
  13. 13.
    Polik WF, Burchard W (1983) Static light scattering from aqueous poly(ethylene oxide) solutions in the temperature range 20-90 °C. Macromolecules 16:978–982CrossRefGoogle Scholar
  14. 14.
    Layec Y, Layec-Raphalen MN (1983) Instability of dilute poly(ethylene oxide) solution. J Phys Lett (Paris) 44:L121–L128CrossRefGoogle Scholar
  15. 15.
    Cuniberti DK (1974) Nuclei stability in dilute solutions of crystallizable polyethyleneoxide. Eur Polym J 10:1175–1179CrossRefGoogle Scholar
  16. 16.
    Devanand K, Selser JC (1991) Asymptotic behavior and long-range interactions in aqueous solutions of poly(ethylene oxide). Macromolecules 24:5943–5947CrossRefGoogle Scholar
  17. 17.
    Duval S, Sarazin D (2000) Identification of the formation of aggregates in PEO solutions. Polymer 41:2711–2716CrossRefGoogle Scholar
  18. 18.
    Faraone A, Magazu S, Maisano G, Migliardo P, Tettamanti E, Villari V (1999) The puzzle of poly(ethylene oxide) aggregation in water: experimental findings. J Chem Phys, 110: 1801–1806CrossRefGoogle Scholar
  19. 19.
    Knychala P, Timachova K, Banaszak M, Balsara NP (2017) 50th anniversary perspective: phase behavior of polymer solutions and blends. Macromolecules 50:3051–3065CrossRefGoogle Scholar
  20. 20.
    Mondal J, Choi E, Yethiraj A (2014) Atomistic simulations of poly(ethylene oxide) in water and an ionic liquid at room temperature. Macromolecules 47:438–446CrossRefGoogle Scholar
  21. 21.
    Chen, Xie, Foudazi, Lodge, and Siepmann (2018) Understanding the molecular weight dependence of χ and the effect of dispersity on polymer blend phase diagrams macromolecules, 51: 3774–3787Google Scholar
  22. 22.
    Vao-soongnern V, Doruker P, Mattice WL (2000) Simulation of an amorphous polyethylene nanoparticle on a high coordination lattice. Macromolecular Theory Simul 9:1–13CrossRefGoogle Scholar
  23. 23.
    Vao-soongnern V (2016) Monte Carlo simulation of the stability and structure of polyethylene oxide nanodroplet with different solvent qualities. Colloid Polym Sci 294:545–554CrossRefGoogle Scholar
  24. 24.
    Vao-soongnern V (2014) A multiscale simulation model for poly(ethylene oxide). Polymer Science Ser A 56:926–933CrossRefGoogle Scholar
  25. 25.
    Doruker P, Rapold RF, Mattice WL (1996) Rotational isomeric state models for polyoxyethylene and polythiaethylene on a high coordination lattice. J Chem Phys 104:8742–8749CrossRefGoogle Scholar
  26. 26.
    Helfer CA, Xu G, Mattice WL, Pugh C (2003) Monte Carlo simulations investigating the threading of cyclic poly(ethylene oxide) by linear chains in the melt. Macromolecules 36:9924–9928CrossRefGoogle Scholar
  27. 27.
    Cho JH, Mattice WL (1997) Estimation of long-range interaction in coarse-grained rotational isomeric state polyethylene chains on a high coordination lattice, Macromolecules 30 (1997) 637–644CrossRefGoogle Scholar
  28. 28.
    Doruker P, Mattice WL (1998) Simulation of polyethylene thin films on a high coordination lattice. Macromolecules 31:1418–1426CrossRefGoogle Scholar
  29. 29.
    Vao-soongnern V, Doruker P, Mattice WL (2000) Simulation of an amorphous polyethylene nanofiber on a high coordination lattice. Macromolecular Theory Simul 9:1–13CrossRefGoogle Scholar
  30. 30.
    Helfand E, Tagami Y (1972) Theory of interface between immiscible polymers. J Chem Phys 57:1812–1813CrossRefGoogle Scholar
  31. 31.
    Jernigan RL, Flory PJ (1969) Moments of chain vectors for models of polymer chains. J Chem Phys 50:4178–4185CrossRefGoogle Scholar
  32. 32.
    Fixman M (1962) Radius of gyration of polymer chains. J Chem Phys 36:306–310CrossRefGoogle Scholar
  33. 33.
    Doruker P (2002) Simulation of polyethylene thin films composed of various chain lengths. Polymer 43:425–430CrossRefGoogle Scholar
  34. 34.
    Vao-soongnern V (2019) Monte Carlo simulation of molecular and structural properties of mono- and bi-dispersed poly(ethylene oxide) nanofibers. J Polym Res 26:147–155CrossRefGoogle Scholar
  35. 35.
    Solc K, Stockmayer WH (1971) Shape of random–flight chains. J Chem Phys 54:2756–2757CrossRefGoogle Scholar

Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Laboratory of Computational and Applied Polymer Science (LCAPS), School of Chemistry, Institute of ScienceSuranaree University of TechnologyNakhon RatchasimaThailand

Personalised recommendations