* *

Generation Method of Polymer Crystalline Lamella in Molecular Dynamics Simulation

Tadaaki YAMADA* and Yoshinori TAMAI*

(Received January 19, 2018)

In order to study fracture and deformation of semicrystalline polymer materials using a

molecular dynamics (MD) simulation, we have to generate lamella structures. In this study, a new method to generate the lamella structures was proposed and tested. The MD simulations were performed using NVT or NPT ensemble in the temperature range of 300-1000 K. The stability of crystals, molecular arrangements, and chain entanglements were examined carefully, using various initial chain arrangements and thermal histories. Obtained lamella structure shows satisfactory response to external stresses.

Key Words : Molecular Dynamics Simulation, Lamella, Polypropylene, Crystal 1.

[1]

* * Applied Physics Course, Graduate School of

___Engineering

2.

s-PP X [2]

3

32 32128 2

(entangled cilium)

17福井大学 大学院工学研究科 研究報告 第66巻2018年3月Mem. Grad. Eng. Univ. Fukui, Vol. 66（March 2018）

3AMBER

SHAKEParrinello-Rahman

S h0-1(S p)(h0

-1)tV0 h

p V 0

PAMPS

3. 3.1

s-PP I II300 K 1000 K

NVT 100 K1 121 ps

148 c 48

a 6 b 8a b

X [2]

900 K 800 K 900 K NPT

3.2

248

2424 300 K 260 ps NVT

3

300 K 800 K 900 K 1000 K form I

300 K 800 K 900 K 1000 K form II

1 s-PPac

400 K 700 K

2

18

4NVT 121 ps

NPT

1

5

300 K 6300 K

NPT

800 K NVT700 K, 600 K 20 ps NPT

NPT

form I

form II

3 300 K NVT

form I form II 4 NVT

form I 900 K, form II 800 K 121 ps

5

b-axis

c-axis

a-axis

c-axis

300 K NVT

300 K NVT

19

20 ps7

600 K (10021 ps) NVT 600 K

300 KNPT

1 ns NPT

3.3

6 nm 4 nm 1

1 s-PP

3.4

5 41 8

[1]

9

Ptie 1/4 1/8 1/48 33

Namo 32 Ptie 1/48Namo = 64, 128 10 Namo

32 64 128 1 ps

24 12 611

6

NVT 800 K NPT 700 K NPT 600 K 121 ps 20 ps 20 ps

7 800 K(NVT) 600 K(NPT) s-PP form I

crystal (g/cm3) amorphous (g/cm3) Simulation 0.911 0.823

Experiment [3] 0.900 0.858

8 (entangled cilium)

Ptie 1/4 Ptie 1/8 Ptie 1/48 9 ab

20

Namo 128 10

Ptie 1/48 ac1 ps

3.5

12 s-PP form I

2

5

3.6

13 s-PP form I c

400 K

[4] 5%

Namo 32 Namo 64 Namo 128 11 ab

acPtie 1/48

12 s-PP form Iyz

Namo 32

Namo 64

21

514

s-PPPP [3] 1.032 GPa

1.720 GPa Gyz

1.01 GPa

4

[1] B. Elvers, Eds., Products and Processes, Wiley-VCH, Weinheim (2016). [2] C. De Rosa and P. Corradini, Macromolecules 26, 5711 (1993). [3] and

[4] J. X. Li and W. L. Cheung, C. M. Chan, Polymer 40, 2089 (1999).

13 s-PP c entangled 5

not entangled 2

entangled not entangled

300 K 400 K 500 K

strain

14 s-PP a , b c

E , G

/

G

Pa

1/48 1/8 1/4

Ptie

12

10

8

6

4

2

0

22