Computer simulation studies of the miscibility of poly(3-hydroxybutyrate)- based blends

Hua Yang; Ze Sheng Li; Zhong Yuan Lu; Chia Chung Sun

doi:10.1016/j.eurpolymj.2005.06.009

Computer simulation studies of the miscibility of poly(3-hydroxybutyrate)- based blends

Hua Yang, Ze Sheng Li^*, Zhong Yuan Lu, Chia Chung Sun

^*Corresponding author for this work

Jilin University

Research output: Contribution to journal › Article › peer-review

30 Citations (Scopus)

Abstract

By means of the molecular dynamics simulation method, the miscibility of poly(3-hydroxybutyrate)/polyethylene (PHB/PE) blend has been investigated. Two glass transition temperatures of the PHB/PE are found by scrutinizing its volume-temperature curve, and this result is qualitatively in agreement with the experimental results. To further analyze the miscibility of poly(3-hydroxybutyrate)-based blends, the Flory-Huggins parameters of PHB/PE, poly(3-hydroxybutyrate)/poly(ethylene oxide) (PHB/PEO), poly(ethylene oxide)/polyethylene (PEO/PE) have been calculated via a Monte Carlo scheme, and the morphology of the PHB/PEO and the PHB/PE blend has been simulated using dissipative particle dynamics method. The time evolution of dividing interface for PHB/PEO/PE blend shows a dynamic phase separation process. All these results indicate that PHB and PEO tend to mix together, whereas PE aggregates to form PE-rich domains in the PHB/PE and PHB/PEO/PE blends.

Original language	English
Pages (from-to)	2956-2962
Number of pages	7
Journal	European Polymer Journal
Volume	41
Issue number	12
DOIs	https://doi.org/10.1016/j.eurpolymj.2005.06.009
Publication status	Published - Dec 2005
Externally published	Yes

Keywords

Blending
Dissipative particle dynamics
Molecular dynamics

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10.1016/j.eurpolymj.2005.06.009

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@article{0ce1d33c7a1e4ab09e6ec5829d6b0890,

title = "Computer simulation studies of the miscibility of poly(3-hydroxybutyrate)- based blends",

abstract = "By means of the molecular dynamics simulation method, the miscibility of poly(3-hydroxybutyrate)/polyethylene (PHB/PE) blend has been investigated. Two glass transition temperatures of the PHB/PE are found by scrutinizing its volume-temperature curve, and this result is qualitatively in agreement with the experimental results. To further analyze the miscibility of poly(3-hydroxybutyrate)-based blends, the Flory-Huggins parameters of PHB/PE, poly(3-hydroxybutyrate)/poly(ethylene oxide) (PHB/PEO), poly(ethylene oxide)/polyethylene (PEO/PE) have been calculated via a Monte Carlo scheme, and the morphology of the PHB/PEO and the PHB/PE blend has been simulated using dissipative particle dynamics method. The time evolution of dividing interface for PHB/PEO/PE blend shows a dynamic phase separation process. All these results indicate that PHB and PEO tend to mix together, whereas PE aggregates to form PE-rich domains in the PHB/PE and PHB/PEO/PE blends.",

keywords = "Blending, Dissipative particle dynamics, Molecular dynamics",

author = "Hua Yang and Li, \{Ze Sheng\} and Lu, \{Zhong Yuan\} and Sun, \{Chia Chung\}",

year = "2005",

month = dec,

doi = "10.1016/j.eurpolymj.2005.06.009",

language = "English",

volume = "41",

pages = "2956--2962",

journal = "European Polymer Journal",

issn = "0014-3057",

publisher = "Elsevier Ltd.",

number = "12",

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TY - JOUR

T1 - Computer simulation studies of the miscibility of poly(3-hydroxybutyrate)- based blends

AU - Yang, Hua

AU - Li, Ze Sheng

AU - Lu, Zhong Yuan

AU - Sun, Chia Chung

PY - 2005/12

Y1 - 2005/12

N2 - By means of the molecular dynamics simulation method, the miscibility of poly(3-hydroxybutyrate)/polyethylene (PHB/PE) blend has been investigated. Two glass transition temperatures of the PHB/PE are found by scrutinizing its volume-temperature curve, and this result is qualitatively in agreement with the experimental results. To further analyze the miscibility of poly(3-hydroxybutyrate)-based blends, the Flory-Huggins parameters of PHB/PE, poly(3-hydroxybutyrate)/poly(ethylene oxide) (PHB/PEO), poly(ethylene oxide)/polyethylene (PEO/PE) have been calculated via a Monte Carlo scheme, and the morphology of the PHB/PEO and the PHB/PE blend has been simulated using dissipative particle dynamics method. The time evolution of dividing interface for PHB/PEO/PE blend shows a dynamic phase separation process. All these results indicate that PHB and PEO tend to mix together, whereas PE aggregates to form PE-rich domains in the PHB/PE and PHB/PEO/PE blends.

AB - By means of the molecular dynamics simulation method, the miscibility of poly(3-hydroxybutyrate)/polyethylene (PHB/PE) blend has been investigated. Two glass transition temperatures of the PHB/PE are found by scrutinizing its volume-temperature curve, and this result is qualitatively in agreement with the experimental results. To further analyze the miscibility of poly(3-hydroxybutyrate)-based blends, the Flory-Huggins parameters of PHB/PE, poly(3-hydroxybutyrate)/poly(ethylene oxide) (PHB/PEO), poly(ethylene oxide)/polyethylene (PEO/PE) have been calculated via a Monte Carlo scheme, and the morphology of the PHB/PEO and the PHB/PE blend has been simulated using dissipative particle dynamics method. The time evolution of dividing interface for PHB/PEO/PE blend shows a dynamic phase separation process. All these results indicate that PHB and PEO tend to mix together, whereas PE aggregates to form PE-rich domains in the PHB/PE and PHB/PEO/PE blends.

KW - Blending

KW - Dissipative particle dynamics

KW - Molecular dynamics

UR - https://www.scopus.com/pages/publications/26444468047

U2 - 10.1016/j.eurpolymj.2005.06.009

DO - 10.1016/j.eurpolymj.2005.06.009

M3 - Article

AN - SCOPUS:26444468047

SN - 0014-3057

VL - 41

SP - 2956

EP - 2962

JO - European Polymer Journal

JF - European Polymer Journal

IS - 12

ER -

Computer simulation studies of the miscibility of poly(3-hydroxybutyrate)- based blends

Abstract

Keywords

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