Effect of Monomer Composition on Structural Properties of Poly(ethylene-co-propylene) Nanofiber by Monte Carlo Simulation

Visit Vao-soongnern

Macromolecular Research, Vol.22, No.5, 474-480, May, 2014

DOI10.1007/s13233-014-2070-5 Export Citation

Effect of Monomer Composition on Structural Properties of Poly(ethylene-co-propylene) Nanofiber by Monte Carlo Simulation

Visit Vao-soongnern^†

Laboratory of Computational and Applied Polymer Science, School of Chemistry, Institute of Science, Suranaree University of Technology, Nakhon Ratchasima, 30000, Thailand

E-mail:

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 (Rg) in the X- component became smaller along the radical direction, while the Rg 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.

Keywords:poly(ethylene-co-propylene);polymer nanofiber;monte carlo simulation.

[References]

Computational Studies, Nanotechnology, and Solution Thermodynamics of Polymer Systems, Dadmun MD, Van Hook WA, Noid DW, Melnichenko YB, Sumpter RG, Eds., Kluwer Academic/Plenum Publisher, New York, 2001.
Andrady AL, Science and Technology of Polymer Nanofibers, John Wiley & Sons, New Jersy, 2008.
Barhate RS, Ramakrishna S, J. Membr. Sci., 296(1-2), 1 (2007)
Martins A, Araujo JV, Reis RL, Neves NM, Nanomedicine, 2, 929 (2007)
Liang D, Hsiao B, Chu B, Adv. Drug Deliv. Rev., 59, 1392 (2007)
Yeo LY, Friend JR, J. Exp. Nanosci., 1, 177 (2006)
Burger C, Hsiao B, Chu B, Ann. Rev. Mater. Res., 36, 333 (2006)
Shen S, Henry A, Tong J, Zheng RT, Chen G, Nat. Nanotechnol., 5(4), 251 (2010)
Watanabe K, Kim BS, Kim IS, Polym. Rev., 51, 288 (2011)
Madden WG, J. Chem. Phys., 87, 1405 (1987)
Theodorou DN, Macromolecules, 21, 1391 (1988)
Doruker P, Mattice WL, Macromolecules, 31(4), 1418 (1998)
Muller M, MacDowell LG, Macromolecules, 33(10), 3902 (2000)
Mansfield KF, Theodorou DN, Macromolecules, 23, 4430 (1990)
Mansfield KF, Theodorou DN, Macromolecules, 24, 6283 (1991)
Doruker P, Mattice WL, Macromolecules, 32, 194 (1998)
Buell S, Rutledge GC, Van Vliet KJ, ACS Appl. Mater. Interfaces, 2, 1164 (2010)
Curgul S, Van Vliet KJ, Rutledge GC, Macromolecules, 40(23), 8483 (2007)
Vao-soongnern V, Doruker P, Mattice WL, Macromol. Theory Simul., 9, 1 (2000)
Vao-soongnern V, Mattice WL, Macromol. Theory Simul., 9, 570 (2000)
Vao-Soongnern V, Mattice WL, Langmuir, 16(16), 6757 (2000)
Garbassi F, Morra M, Occhiello E, Polymer Surfaces: From Physics to Technology, Wiley, New York (2002)
Rane SS, Mattice WL, Dhinojwala A, J. Phys. Chem. B, 108(39), 14830 (2004)
Opdahl A, Phillips RA, Somorjai GA, J. Phys. Chem. B, 106(20), 5212 (2002)
Pinijmontree T, Choi P, Visit VS, Macromol. Res., 22(2), 187 (2014)
Orwoll RA, in Physical Properties of Polymers Handbook, Mark JE, Ed., American Institute of Physics, Woodbury, New York, 1996, p 81.
Abe A, Jernigan RL, Flory PJ, J. Am. Chem. Soc., 88, 631 (1966)
Suter UW, Pucci S, Pino P, J. Am. Chem. Soc., 97, 1018 (1975)
Metropolis N, Rosenbluth AW, Rosenbluth MN, Teller AH, Teller E, J. Chem. Phys., 21, 1087 (1953)
Cho JH, Mattice WL, Macromolecules, 30(3), 637 (1997)
Clancy TC, Mattice WL, J. Chem. Phys., 115(17), 8221 (2001)
Vao-soongnern V, Doruker P, Mattice WL, in Simulations of thin films and fibers of amorphous polymers in Computational Studies, Nanotechnology, and Solution Thermodynamics of Polymer Systems, Dadmun MD, Van Hook WA, Noid DW, Melnichenko YB, Sumpter BG, Eds., Kluwer Academic/Plenum Publishers, New York, 2001, pp 117-126.

[1] Computational Studies, Nanotechnology, and Solution Thermodynamics of Polymer Systems, Dadmun MD, Van Hook WA, Noid DW, Melnichenko YB, Sumpter RG, Eds., Kluwer Academic/Plenum Publisher, New York, 2001.

[2] Andrady AL, Science and Technology of Polymer Nanofibers, John Wiley & Sons, New Jersy, 2008.

[3] Barhate RS, Ramakrishna S, J. Membr. Sci., 296(1-2), 1 (2007)

[4] Martins A, Araujo JV, Reis RL, Neves NM, Nanomedicine, 2, 929 (2007)

[5] Liang D, Hsiao B, Chu B, Adv. Drug Deliv. Rev., 59, 1392 (2007)

[6] Yeo LY, Friend JR, J. Exp. Nanosci., 1, 177 (2006)

[7] Burger C, Hsiao B, Chu B, Ann. Rev. Mater. Res., 36, 333 (2006)

[8] Shen S, Henry A, Tong J, Zheng RT, Chen G, Nat. Nanotechnol., 5(4), 251 (2010)

[9] Watanabe K, Kim BS, Kim IS, Polym. Rev., 51, 288 (2011)

[10] Madden WG, J. Chem. Phys., 87, 1405 (1987)

[11] Theodorou DN, Macromolecules, 21, 1391 (1988)

[12] Doruker P, Mattice WL, Macromolecules, 31(4), 1418 (1998)

[13] Muller M, MacDowell LG, Macromolecules, 33(10), 3902 (2000)

[14] Mansfield KF, Theodorou DN, Macromolecules, 23, 4430 (1990)

[15] Mansfield KF, Theodorou DN, Macromolecules, 24, 6283 (1991)

[16] Doruker P, Mattice WL, Macromolecules, 32, 194 (1998)

[17] Buell S, Rutledge GC, Van Vliet KJ, ACS Appl. Mater. Interfaces, 2, 1164 (2010)

[18] Curgul S, Van Vliet KJ, Rutledge GC, Macromolecules, 40(23), 8483 (2007)

[19] Vao-soongnern V, Doruker P, Mattice WL, Macromol. Theory Simul., 9, 1 (2000)

[20] Vao-soongnern V, Mattice WL, Macromol. Theory Simul., 9, 570 (2000)

[21] Vao-Soongnern V, Mattice WL, Langmuir, 16(16), 6757 (2000)

[22] Garbassi F, Morra M, Occhiello E, Polymer Surfaces: From Physics to Technology, Wiley, New York (2002)

[23] Rane SS, Mattice WL, Dhinojwala A, J. Phys. Chem. B, 108(39), 14830 (2004)

[24] Opdahl A, Phillips RA, Somorjai GA, J. Phys. Chem. B, 106(20), 5212 (2002)

[25] Pinijmontree T, Choi P, Visit VS, Macromol. Res., 22(2), 187 (2014)

[26] Orwoll RA, in Physical Properties of Polymers Handbook, Mark JE, Ed., American Institute of Physics, Woodbury, New York, 1996, p 81.

[27] Abe A, Jernigan RL, Flory PJ, J. Am. Chem. Soc., 88, 631 (1966)

[28] Suter UW, Pucci S, Pino P, J. Am. Chem. Soc., 97, 1018 (1975)

[29] Metropolis N, Rosenbluth AW, Rosenbluth MN, Teller AH, Teller E, J. Chem. Phys., 21, 1087 (1953)

[30] Cho JH, Mattice WL, Macromolecules, 30(3), 637 (1997)

[31] Clancy TC, Mattice WL, J. Chem. Phys., 115(17), 8221 (2001)

[32] Vao-soongnern V, Doruker P, Mattice WL, in Simulations of thin films and fibers of amorphous polymers in Computational Studies, Nanotechnology, and Solution Thermodynamics of Polymer Systems, Dadmun MD, Van Hook WA, Noid DW, Melnichenko YB, Sumpter BG, Eds., Kluwer Academic/Plenum Publishers, New York, 2001, pp 117-126.