Relation between Conformational Properties and Yield Behavior of Isotactic Polypropylene under Extension by an Atomistic Modeling Approach

Sung Hoon Yang; Jae Shick Yang; Won Ho Jo

Korea Polymer Journal, Vol.8, No.5, 224-230, October, 2000

Sung Hoon Yang, Jae Shick Yang, and Won Ho Jo^†

School of Materials Science and Engineering, and Hyperstructured Organic Materials Research Center, Seoul National University, Seoul 151-742, Korea

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Molecular mechanics technique has been used for finding energy-minimized conformation to understand the mechanism of yielding of glassy polymers in atomistic level. As a model polymer, amorphous isotactic polypropylene (iPP) was generated by molecular mechanics and molecualr dynamics methods. The stress-strain curve was successfully obtained by using molecular mechanics technique. The torsional angle distribution showed no significant change during extension, although the torsional angles of certain bonds in polymer backbone hanged more largely than other bonds. No significant change in the van der Waals interaction is observed at yielding point, whereas the torsional angle energy starts to decrease at yield strain.

[References]

Theodorou DN, Suter UW, Macromolecules, 19, 139 (1986)
Theodorou DN, Suter UW, Macromolecules, 19, 379 (1986)
Mott PH, Argon AS, Suter UW, Phil. Mag. A, 67, 931 (1993)
Mott PH, Argon AS, Suter UW, Phil. Mag. A, 68, 537 (1993)
Argon AS, Bulatov VV, Mott PH, Suter UW, J. Rheol., 39(2), 377 (1995)
Hutnik M, Argon AS, Suter UW, Macromolecules, 26, 1097 (1993)
Brown D, Clarke JHR, Macromolecules, 24, 2075 (1991)
Fan CF, Hsu SL, Macromolecules, 25, 266 (1992)
Fan CF, Macromolecules, 28(15), 5215 (1995)
Jang SS, Jo WH, Macromol. Theory Simul., 8, 1 (1999)
Jang SS, Jo WH, J. Chem. Phys., 110(15), 7524 (1999)
Jang SS, Jo WH, Polymer, 40(4), 919 (1999)
Robertson RE, J. Chem. Phys., 44, 3950 (1966)
Argon AS, Phil. Mag., 28, 839 (1973)
Utz M, Atallah AS, Robyr P, Widmann AH, Ernst RR, Suter UW, Macromolecules, 32(19), 6191 (1999)
Rappe AK, Goddard WA, J. Phys. Chem., 95, 3358 (1991)
Karasawa N, Goddard WA, J. Phys. Chem., 93, 7320 (1989)
Berendsen HJC, Postma JPM, van Gunsteren WF, DiNola A, Haak JR, J. Chem. Phys., 81, 3684 (1984)
Press WH, Teukolshy SA, Vetterling WT, Flannery BP, Numerical Recipes, 2nd ed., Cambridge Univ. Press, Cambridge, 1992 (1992)
Swenson RJ, Am. J. Phys., 51, 940 (1983)
Brandrup J, Immergut EH, Polymer Handbook, 3rd ed., John Wiley and Sons, New York, 1989 (1989)
van Krevelen DW, Properties of Polymers, Elsevier Science Pub., Amsterdam, 1990 (1990)

[Referenced By]

[Related Articles]

[1] Theodorou DN, Suter UW, Macromolecules, 19, 139 (1986)

[2] Theodorou DN, Suter UW, Macromolecules, 19, 379 (1986)

[3] Mott PH, Argon AS, Suter UW, Phil. Mag. A, 67, 931 (1993)

[4] Mott PH, Argon AS, Suter UW, Phil. Mag. A, 68, 537 (1993)

[5] Argon AS, Bulatov VV, Mott PH, Suter UW, J. Rheol., 39(2), 377 (1995)

[6] Hutnik M, Argon AS, Suter UW, Macromolecules, 26, 1097 (1993)

[7] Brown D, Clarke JHR, Macromolecules, 24, 2075 (1991)

[8] Fan CF, Hsu SL, Macromolecules, 25, 266 (1992)

[9] Fan CF, Macromolecules, 28(15), 5215 (1995)

[10] Jang SS, Jo WH, Macromol. Theory Simul., 8, 1 (1999)

[11] Jang SS, Jo WH, J. Chem. Phys., 110(15), 7524 (1999)

[12] Jang SS, Jo WH, Polymer, 40(4), 919 (1999)

[13] Robertson RE, J. Chem. Phys., 44, 3950 (1966)

[14] Argon AS, Phil. Mag., 28, 839 (1973)

[15] Utz M, Atallah AS, Robyr P, Widmann AH, Ernst RR, Suter UW, Macromolecules, 32(19), 6191 (1999)

[16] Rappe AK, Goddard WA, J. Phys. Chem., 95, 3358 (1991)

[17] Karasawa N, Goddard WA, J. Phys. Chem., 93, 7320 (1989)

[18] Berendsen HJC, Postma JPM, van Gunsteren WF, DiNola A, Haak JR, J. Chem. Phys., 81, 3684 (1984)

[19] Press WH, Teukolshy SA, Vetterling WT, Flannery BP, Numerical Recipes, 2nd ed., Cambridge Univ. Press, Cambridge, 1992 (1992)

[20] Swenson RJ, Am. J. Phys., 51, 940 (1983)

[21] Brandrup J, Immergut EH, Polymer Handbook, 3rd ed., John Wiley and Sons, New York, 1989 (1989)

[22] van Krevelen DW, Properties of Polymers, Elsevier Science Pub., Amsterdam, 1990 (1990)