174
H. Sun et al.
transition temperature T g , radius of gyration R g and cohesive energy densities (CED):
CED =
H vap − RT
V m
(40)
where H vap is the heat of vaporization and V m is the molar volume.
Simulated annealing with temperatures up to 1000 K was applied to speed up
the relaxation of each systems initial configuration. Afterward, 5 × 10
6 time steps
of equilibration and simulation data were collected over 10
7 time steps at sampling
intervals of 10
3 time steps. These simulations were carried out for force field parameterization and validation. For simulations of polymer blends, the equilibration and
data-collection periods, as described above, were extended to 10
7 and 10
8 time steps
(microsecond timescale), respectively. The time step applied was 1 fs for AA and 10 fs
for CG simulations. Periodic boundary conditions were applied in all dimensions.
The van der Waals (vdW) interactions were truncated at 1.2 nm with a tail-correction,
and the particle–particle-particle-mesh method was used to calculate the long-range
interactions of the AA force field. The vdW cutoff was extended to 2.0 nm in CG
simulations without using any long-range correction. The Nosé–Hoover thermostat
and barostat were employed to control the temperature and pressure, respectively.
TEAM-CG Bonded Parameters
Bond parameters
CG Beads
k b1 (kca mol −1 Å −2 )
k b2 (kca mol −1 Å −3 )
k b3 (kca mol −1 Å −4 )
b 0 (Å)
MSE-MS
38.50
2.00
2.35
3.55
MS–MS
30.50
2.00
2.33
3.50
C2O-C2O
83.51
189.49
203.49
2.96
C2O-OM
34.52
33.53
48.97
2.49
OM-OM
25.13
60.25
167.40
2.14
C2O-EO
18.45
39.72
26.05
3.21
EO-EO
7.27
11.01
8.44
3.45
C2O-PO
36.62
83.25
86.38
3.18
PO-PO
12.86
19.84
15.01
3.74
C2E-BO
24.78
31.91
75.92
2.71
BO-BO
10.04
8.40
5.01
3.42
C2O-BO
10.66
15.09
13.51
3.14
C2O-PE
39.06
136.86
172.52
4.42
PE-PE
23.24
18.92
8.78
5.02
C3E-C3E
6.955
0.00
0.00
3.71
C3M-C3M
6.16
0.00
0.00
3.64
C3E-C3M
6.16
0.00
0.00
3.65
C2E-C3M
9.00
0.00
0.00
3.13
(continued)
H. Sun et al.
transition temperature T g , radius of gyration R g and cohesive energy densities (CED):
CED =
H vap − RT
V m
(40)
where H vap is the heat of vaporization and V m is the molar volume.
Simulated annealing with temperatures up to 1000 K was applied to speed up
the relaxation of each systems initial configuration. Afterward, 5 × 10
6 time steps
of equilibration and simulation data were collected over 10
7 time steps at sampling
intervals of 10
3 time steps. These simulations were carried out for force field parameterization and validation. For simulations of polymer blends, the equilibration and
data-collection periods, as described above, were extended to 10
7 and 10
8 time steps
(microsecond timescale), respectively. The time step applied was 1 fs for AA and 10 fs
for CG simulations. Periodic boundary conditions were applied in all dimensions.
The van der Waals (vdW) interactions were truncated at 1.2 nm with a tail-correction,
and the particle–particle-particle-mesh method was used to calculate the long-range
interactions of the AA force field. The vdW cutoff was extended to 2.0 nm in CG
simulations without using any long-range correction. The Nosé–Hoover thermostat
and barostat were employed to control the temperature and pressure, respectively.
TEAM-CG Bonded Parameters
Bond parameters
CG Beads
k b1 (kca mol −1 Å −2 )
k b2 (kca mol −1 Å −3 )
k b3 (kca mol −1 Å −4 )
b 0 (Å)
MSE-MS
38.50
2.00
2.35
3.55
MS–MS
30.50
2.00
2.33
3.50
C2O-C2O
83.51
189.49
203.49
2.96
C2O-OM
34.52
33.53
48.97
2.49
OM-OM
25.13
60.25
167.40
2.14
C2O-EO
18.45
39.72
26.05
3.21
EO-EO
7.27
11.01
8.44
3.45
C2O-PO
36.62
83.25
86.38
3.18
PO-PO
12.86
19.84
15.01
3.74
C2E-BO
24.78
31.91
75.92
2.71
BO-BO
10.04
8.40
5.01
3.42
C2O-BO
10.66
15.09
13.51
3.14
C2O-PE
39.06
136.86
172.52
4.42
PE-PE
23.24
18.92
8.78
5.02
C3E-C3E
6.955
0.00
0.00
3.71
C3M-C3M
6.16
0.00
0.00
3.64
C3E-C3M
6.16
0.00
0.00
3.65
C2E-C3M
9.00
0.00
0.00
3.13
(continued)