Abstract
Structural properties at the bond and molecular level of poly(ethylene-co-atactic propylene) copolymer nanofiber were studied by lattice Monte Carlo simulation. The simulation was performed with a coarse-grained model of these random copolymer chains with the density in the range of 0.753–0.760 g/cm3 at 473 K. The properties of nanofiber were characterized at different monomer fraction. When the ethylene fraction was increased, the relative bead density of nanofibers was increased in the bulk region near the fiber (X) axis and dramatically decreased in the region toward the surface along the radial direction. The interfacial widths of these radial bead density profiles were increased for copolymer with higher ethylene content. End beads of polymer chains became more abundant in the region closer to the vacuum side and the bonds near the surface were more oriented in a parallel direction to the surface with an increase of ethylene content. Molecular size as represented by the radius of gyration (R g ) in the X-component became smaller along the radical direction, while the R g in the Y-Z component was relatively unchanged. There were significant changes in molecular shape (acylindricity) and the size of copolymer (components of the radius of gyration) as a function of ethylene content. Similarly, the largest molecular axis was oriented in a parallel direction to the fiber axis, and changed toward random orientation when the ethylene content was decreased.
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Computational Studies, Nanotechnology, and Solution Thermodynamics of Polymer Systems, M. D. Dadmun, W. A. Van Hook, D. W. Noid, Y. B. Melnichenko, and R. G. Sumpter, Eds., Kluwer Academic/Plenum Publisher, New York, 2001.
A. L. Andrady, Science and Technology of Polymer Nanofibers, John Wiley & Sons, New Jersy, 2008.
R. S. Barhate and S. Ramakrishna, J. Membr. Sci., 296, 1 (2007).
A. Martins, J. V. Araujo, R. L. Reis, and N. M. Neves, Nanomedicine, 2, 929 (2007).
D. Liang, B. Hsiao, and B. Chu, Adv. Drug Deliv. Rev., 59, 1392 (2007).
L. Y. Yeo and J. R. Friend, J. Exp. Nanosci., 1, 177 (2006).
C. Burger, B. Hsiao, and B. Chu, Ann. Rev. Mater. Res., 36, 333 (2006).
S. Shen, A. Henry, J. Tong, R. Zheng, and G. Chen, Nat. Nanotechnol., 5, 251 (2010).
K. Watanabe, B. S. Kim, and I. S. Kim, Polym. Rev., 51, 288 (2011).
W. G. Madden, J. Chem. Phys., 87, 1405 (1987).
D. N. Theodorou, Macromolecules, 21, 1391 (1988).
P. Doruker and W. L. Mattice, Macromolecules, 31, 1418 (1998).
M. Müller and L. G. MacDowell, Macromolecules, 33, 3902 (2000).
K. F. Mansfield and D. N. Theodorou, Macromolecules, 23, 4430 (1990).
K. F. Mansfield and D. N. Theodorou, Macromolecules, 24, 6283 (1991).
P. Doruker and W. L. Mattice, Macromolecules, 32, 194 (1998).
S. Buell, G. C. Rutledge, and K. J. Van Vliet, ACS Appl. Mater. Interfaces, 2, 1164 (2010).
S. Curgul, K. J. Van Vliet, and G. C. Rutledge, Macromolecules, 40, 8483 (2007).
V. Vao-soongnern, P. Doruker, and W. L. Mattice, Macromol. Theory Simul., 9, 1 (2000).
V. Vao-soongnern and W. L. Mattice, Macromol. Theory Simul., 9, 570 (2000).
V. Vao-soongnern and W. L. Mattice, Langmuir, 16, 6757 (2000).
F. Garbassi, M. Morra, and E. Occhiello, Polymer Surfaces: From Physics to Technology, Wiley, New York, 2002.
S. S. Rane, W. L. Mattice, and A. Dhinojwala, J. Phys. Chem. B, 108, 14830 (2004).
A. Opdahl, R. A. Phillips, and G. A. Somorjai, J. Phys. Chem. B, 106, 5212 (2002).
T. Pinijmontree, P. K. Choi, and V. Vao-soongnern, Macromol. Res., 22, 187 (2014).
R. A. Orwoll, in Physical Properties of Polymers Handbook, J. E. Mark, Ed., American Institute of Physics, Woodbury, New York, 1996, p 81.
A. Abe, R. L. Jernigan, and P. J. Flory, J. Am. Chem. Soc., 88, 631 (1966).
U. W. Suter, S. Pucci, and P. Pino, J. Am. Chem. Soc., 97, 1018 (1975).
N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller, J. Chem. Phys., 21, 1087 (1953).
J. Cho and W. L. Mattice, Macromolecules, 30, 637 (1997).
T. C. Clancy and W. L. Mattice, J. Chem. Phys., 115, 8221 (2001).
V. Vao-soongnern, P. Doruker, and W. L. Mattice, in Simulations of thin films and fibers of amorphous polymers in Computational Studies, Nanotechnology, and Solution Thermodynamics of Polymer Systems, M. D. Dadmun, W. A. Van Hook, D. W. Noid, Y. B. Melnichenko, and B. G. Sumpter, Eds., Kluwer Academic/Plenum Publishers, New York, 2001, pp 117–126.
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Vao-soongnern, V. Effect of monomer composition on structural properties of poly(ethylene-co-propylene) nanofiber by Monte Carlo simulation. Macromol. Res. 22, 474–480 (2014). https://doi.org/10.1007/s13233-014-2070-5
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DOI: https://doi.org/10.1007/s13233-014-2070-5