Molecular dynamics simulation studies of binary blend miscibility of poly (3-hydroxybutyrate) and poly(ethylene oxide)

Hua Yang; Ze Sheng Li; Hu Jun Qian; Yong Biao Yang; Xiu Bin Zhang; Chia Chung Sun

doi:10.1016/j.polymer.2003.11.021

Molecular dynamics simulation studies of binary blend miscibility of poly (3-hydroxybutyrate) and poly(ethylene oxide)

Hua Yang, Ze Sheng Li^*, Hu Jun Qian, Yong Biao Yang, Xiu Bin Zhang, Chia Chung Sun

^*Corresponding author for this work

Jilin University

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

89 Citations (Scopus)

Abstract

By means of full atomistic molecular dynamics simulation, the solubility parameters for pure poly(3-hydroxybutyrate) and poly(ethylene oxide) are calculated and the results are in agreement with the literature values. Furthermore, in order to reveal the blend property, the volume-temperature curve of the PHB/PEO blend system (1:2 blends in terms of repeated units) is simulated by employing the united atom approximation to obtain the glass transition temperature. From the volume-temperature curve, the glass transition temperature is about 258 K, which is compared well with the experimental results. It should be pointed out that the two simulated solubility parameters are similar and there is only one glass transition of the blend system, these indicate that the studied blend system is miscible.

Original language	English
Pages (from-to)	453-457
Number of pages	5
Journal	Polymer
Volume	45
Issue number	2
DOIs	https://doi.org/10.1016/j.polymer.2003.11.021
Publication status	Published - 15 Jan 2004
Externally published	Yes

Keywords

Molecular dynamics simulation
Poly(3-hydroxybutyrate)
Poly(ethylene oxide)

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10.1016/j.polymer.2003.11.021

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Yang, H., Li, Z. S., Qian, H. J., Yang, Y. B., Zhang, X. B., & Sun, C. C. (2004). Molecular dynamics simulation studies of binary blend miscibility of poly (3-hydroxybutyrate) and poly(ethylene oxide). Polymer, 45(2), 453-457. https://doi.org/10.1016/j.polymer.2003.11.021

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title = "Molecular dynamics simulation studies of binary blend miscibility of poly (3-hydroxybutyrate) and poly(ethylene oxide)",

abstract = "By means of full atomistic molecular dynamics simulation, the solubility parameters for pure poly(3-hydroxybutyrate) and poly(ethylene oxide) are calculated and the results are in agreement with the literature values. Furthermore, in order to reveal the blend property, the volume-temperature curve of the PHB/PEO blend system (1:2 blends in terms of repeated units) is simulated by employing the united atom approximation to obtain the glass transition temperature. From the volume-temperature curve, the glass transition temperature is about 258 K, which is compared well with the experimental results. It should be pointed out that the two simulated solubility parameters are similar and there is only one glass transition of the blend system, these indicate that the studied blend system is miscible.",

keywords = "Molecular dynamics simulation, Poly(3-hydroxybutyrate), Poly(ethylene oxide)",

author = "Hua Yang and Li, {Ze Sheng} and Qian, {Hu Jun} and Yang, {Yong Biao} and Zhang, {Xiu Bin} and Sun, {Chia Chung}",

year = "2004",

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doi = "10.1016/j.polymer.2003.11.021",

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T1 - Molecular dynamics simulation studies of binary blend miscibility of poly (3-hydroxybutyrate) and poly(ethylene oxide)

AU - Yang, Hua

AU - Li, Ze Sheng

AU - Qian, Hu Jun

AU - Yang, Yong Biao

AU - Zhang, Xiu Bin

AU - Sun, Chia Chung

PY - 2004/1/15

Y1 - 2004/1/15

N2 - By means of full atomistic molecular dynamics simulation, the solubility parameters for pure poly(3-hydroxybutyrate) and poly(ethylene oxide) are calculated and the results are in agreement with the literature values. Furthermore, in order to reveal the blend property, the volume-temperature curve of the PHB/PEO blend system (1:2 blends in terms of repeated units) is simulated by employing the united atom approximation to obtain the glass transition temperature. From the volume-temperature curve, the glass transition temperature is about 258 K, which is compared well with the experimental results. It should be pointed out that the two simulated solubility parameters are similar and there is only one glass transition of the blend system, these indicate that the studied blend system is miscible.

AB - By means of full atomistic molecular dynamics simulation, the solubility parameters for pure poly(3-hydroxybutyrate) and poly(ethylene oxide) are calculated and the results are in agreement with the literature values. Furthermore, in order to reveal the blend property, the volume-temperature curve of the PHB/PEO blend system (1:2 blends in terms of repeated units) is simulated by employing the united atom approximation to obtain the glass transition temperature. From the volume-temperature curve, the glass transition temperature is about 258 K, which is compared well with the experimental results. It should be pointed out that the two simulated solubility parameters are similar and there is only one glass transition of the blend system, these indicate that the studied blend system is miscible.

KW - Molecular dynamics simulation

KW - Poly(3-hydroxybutyrate)

KW - Poly(ethylene oxide)

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U2 - 10.1016/j.polymer.2003.11.021

DO - 10.1016/j.polymer.2003.11.021

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VL - 45

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EP - 457

JO - Polymer

JF - Polymer

IS - 2

ER -

Molecular dynamics simulation studies of binary blend miscibility of poly (3-hydroxybutyrate) and poly(ethylene oxide)

Abstract

Keywords

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