Molecular Dynamics Simulation of Diffusion Behavior of CO2 and O2 in PLA/PVDF Blend

doi:10.19491/j.issn.1001-9278.2021.10.009

Abstract

Abstract:

The diffusion behavior of CO₂ and O₂ molecules in the poly（lactic acid）（PLA）/polyvinylidene fluoride（PVDF） blends was studied using a molecular dynamics simulation method. The free volume fraction of the blending system model and the diffusion coefficient of CO₂ and O₂ molecules in the system were calculated through the Fick’s first law using the Einstein relational formula. The relationships between free volume fraction and probe radius and the between the free volume fraction and diffusion coefficient were explored. The results indicated that the CO₂ and O₂ molecules exhibited the smallest diffusion coefficients at mass ratio of PLA to PVDF of 9 to 1. The blends exhibited optimal barrier performance. The smaller the dynamic radius of small molecules in the blending system， the larger was the diffusion coefficient. The free volume fraction decreased with an increase in probe radius according to the hard?ball probe model. In different blending systems， the free volume fraction showed a variation trend consistent with the diffusion coefficient. This result was in good agreement with the Fox's and Flory's theories in free volume.

Key words: molecular dynamics, diffusion coefficient, poly（lactic acid）, polyvinylidene fluoride, free volume fraction, probe radius

CLC Number:

TQ321

LI Shaoyuan, SUN Ling, CAI Hengfang. Molecular Dynamics Simulation of Diffusion Behavior of CO₂ and O₂ in PLA/PVDF Blend[J]. China Plastics, 2021, 35(10): 51-55.

Figures/Tables 9

References 17

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PLA和 PVDF的质量比	PLA重复单元数	PVDF重复单元数	PLA和PVDF 分子链数	O₂分子数	CO₂分子数	初始密度/g·cm^-3
1∶9	20	20	1、10	10	10	1.501
3∶7	20	20	3、8	10	10	1.411
5∶5	20	20	7、8	10	10	1.353
7∶3	20	20	2、1	10	10	1.269
9∶1	20	20	8、1	10	10	1.223

PLA和 PVDF的质量比	PLA重复单元数	PVDF重复单元数	PLA和PVDF 分子链数	O₂分子数	CO₂分子数	初始密度/g·cm^-3
1∶9	20	20	1、10	10	10	1.501
3∶7	20	20	3、8	10	10	1.411
5∶5	20	20	7、8	10	10	1.353
7∶3	20	20	2、1	10	10	1.269
9∶1	20	20	8、1	10	10	1.223

PLA和 PVDF的质量比	CO₂的扩散系数/×10¹⁰m²·s^-1	O₂的扩散系数/×10¹⁰ m²·s^-1
1∶9	17.25	17.40
3∶7	7.12	8.46
5∶5	4.22	7.58
7∶3	5.47	9.09
9∶1	3.90	7.48

PLA和 PVDF的质量比	CO₂的扩散系数/×10¹⁰m²·s^-1	O₂的扩散系数/×10¹⁰ m²·s^-1
1∶9	17.25	17.40
3∶7	7.12	8.46
5∶5	4.22	7.58
7∶3	5.47	9.09
9∶1	3.90	7.48

PLA和PVDF的质量比	探头半径/nm
PLA和PVDF的质量比	0	0.1	0.152	0.165
1∶9	37.68	18.42	7.90	6.30
3∶7	38.35	18.70	7.49	5.76
5∶5	37.94	17.41	6.58	4.97
7∶3	39.14	19.50	8.43	6.68
9∶1	38.72	18.52	7.12	5.37

Molecular Dynamics Simulation of Diffusion Behavior of CO₂ and O₂ in PLA/PVDF Blend

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