Thermal properties of poly(lactic acid) fumed silica nanocomposites: Experiments and molecular dynamics simulations

Jian Zhang; Jianzhong Lou; Shamsuddin Ilias; Parakalan Krishnamachari; Jizhong Yan

doi:10.1016/j.polymer.2008.02.048

Thermal properties of poly(lactic acid) fumed silica nanocomposites: Experiments and molecular dynamics simulations

Jian Zhang
, Jianzhong Lou
, Shamsuddin Ilias
, Parakalan Krishnamachari
, Jizhong Yan

North Carolina Agricultural and Technical State University

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

69 Scopus citations

Abstract

Poly(lactic acid) (PLA) fumed silica nanocomposites were prepared by twin-screw extruder. Thermal properties were investigated by experiments and molecular dynamics simulations. Differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA) were used and 1.34 °C increase of the glass transition temperature (Tg) and 12 °C improvement of thermal stability were observed for PLA-silica nanocomposites as compared to neat PLA. Molecular dynamics simulations (NPT ensemble) were carried out using modified OPLS-AA force field, and Tg and root-mean-square radii of gyration (Rg) were calculated. A good agreement between the simulation results and experiments was obtained. © 2008 Elsevier Ltd.

Original language	English
Pages (from-to)	2381-2386
Number of pages	6
Journal	Polymer
Volume	49
Issue number	9
DOIs	https://doi.org/10.1016/j.polymer.2008.02.048
State	Published - Apr 29 2008

Keywords

Biodegradable polymers
Molecular simulation
Nanocomposites

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10.1016/j.polymer.2008.02.048

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title = "Thermal properties of poly(lactic acid) fumed silica nanocomposites: Experiments and molecular dynamics simulations",

abstract = "Poly(lactic acid) (PLA) fumed silica nanocomposites were prepared by twin-screw extruder. Thermal properties were investigated by experiments and molecular dynamics simulations. Differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA) were used and 1.34 °C increase of the glass transition temperature (Tg) and 12 °C improvement of thermal stability were observed for PLA-silica nanocomposites as compared to neat PLA. Molecular dynamics simulations (NPT ensemble) were carried out using modified OPLS-AA force field, and Tg and root-mean-square radii of gyration (Rg) were calculated. A good agreement between the simulation results and experiments was obtained. {\textcopyright} 2008 Elsevier Ltd.",

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T1 - Thermal properties of poly(lactic acid) fumed silica nanocomposites: Experiments and molecular dynamics simulations

AU - Zhang, Jian

AU - Lou, Jianzhong

AU - Ilias, Shamsuddin

AU - Krishnamachari, Parakalan

AU - Yan, Jizhong

PY - 2008/4/29

Y1 - 2008/4/29

N2 - Poly(lactic acid) (PLA) fumed silica nanocomposites were prepared by twin-screw extruder. Thermal properties were investigated by experiments and molecular dynamics simulations. Differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA) were used and 1.34 °C increase of the glass transition temperature (Tg) and 12 °C improvement of thermal stability were observed for PLA-silica nanocomposites as compared to neat PLA. Molecular dynamics simulations (NPT ensemble) were carried out using modified OPLS-AA force field, and Tg and root-mean-square radii of gyration (Rg) were calculated. A good agreement between the simulation results and experiments was obtained. © 2008 Elsevier Ltd.

AB - Poly(lactic acid) (PLA) fumed silica nanocomposites were prepared by twin-screw extruder. Thermal properties were investigated by experiments and molecular dynamics simulations. Differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA) were used and 1.34 °C increase of the glass transition temperature (Tg) and 12 °C improvement of thermal stability were observed for PLA-silica nanocomposites as compared to neat PLA. Molecular dynamics simulations (NPT ensemble) were carried out using modified OPLS-AA force field, and Tg and root-mean-square radii of gyration (Rg) were calculated. A good agreement between the simulation results and experiments was obtained. © 2008 Elsevier Ltd.

KW - Biodegradable polymers

KW - Molecular simulation

KW - Nanocomposites

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VL - 49

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EP - 2386

JO - Polymer

JF - Polymer

IS - 9

ER -

Thermal properties of poly(lactic acid) fumed silica nanocomposites: Experiments and molecular dynamics simulations

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Keywords

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