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Modeling of polyethylene, poly(l-lactide), and CNT composites: a dissipative particle dynamics study.

Wang YC, Ju SP, Huang TJ, Wang HH - Nanoscale Res Lett (2011)

Bottom Line: Dissipative particle dynamics (DPD), a mesoscopic simulation approach, is used to investigate the effect of volume fraction of polyethylene (PE) and poly(l-lactide) (PLLA) on the structural property of the immiscible PE/PLLA/carbon nanotube in a system.In this work, the interaction parameter in DPD simulation, related to the Flory-Huggins interaction parameter χ, is estimated by the calculation of mixing energy for each pair of components in molecular dynamics simulation.Unlike the blend system, where no relationship exists between the micro-structure and the equilibrated structure, in the di-block copolymer system, the micro-structure and equilibrated structure have specific relationships.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Mechanical and Electro-Mechanical Engineering, Center for Nanoscience and Nanotechnology, National Sun Yat-sen University, Kaohsiung, Taiwan 804. jushin-pon@mail.nsysu.edu.tw.

ABSTRACT
Dissipative particle dynamics (DPD), a mesoscopic simulation approach, is used to investigate the effect of volume fraction of polyethylene (PE) and poly(l-lactide) (PLLA) on the structural property of the immiscible PE/PLLA/carbon nanotube in a system. In this work, the interaction parameter in DPD simulation, related to the Flory-Huggins interaction parameter χ, is estimated by the calculation of mixing energy for each pair of components in molecular dynamics simulation. Volume fraction and mixing methods clearly affect the equilibrated structure. Even if the volume fraction is different, micro-structures are similar when the equilibrated structures are different. Unlike the blend system, where no relationship exists between the micro-structure and the equilibrated structure, in the di-block copolymer system, the micro-structure and equilibrated structure have specific relationships.

No MeSH data available.


The chemical structure of PE and PLLA.
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Figure 1: The chemical structure of PE and PLLA.

Mentions: Molecular dynamics simulation was carried out using the Discover and Amorphous Cell module of Material Studio 4.3, developed by Accelrys Software, Inc (10188 Telesis Court, Suite 100, San Diego, CA 92121, USA). The compass potential and Andersen thermostat were used in our simulation. The time step of 1 fs was set for the time integration. Figure 1 shows the chemical structure of PLLA and PE. To calculate the compressibility, the mixing energy, and the Flory-Huggins parameter, the equilibrium structure of the CNT, PE, PLLA, CNT-PLLA, PLLA-PE, and CNT-PE composite should be obtained from MD. All processes of obtaining the interaction parameters were similar to our previous study [26]. The Flory-Huggins parameter can describe the mixing effect. The relationship between Flory-Huggins parameter and mixing energy is shown below:(1)(2)


Modeling of polyethylene, poly(l-lactide), and CNT composites: a dissipative particle dynamics study.

Wang YC, Ju SP, Huang TJ, Wang HH - Nanoscale Res Lett (2011)

The chemical structure of PE and PLLA.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3211851&req=5

Figure 1: The chemical structure of PE and PLLA.
Mentions: Molecular dynamics simulation was carried out using the Discover and Amorphous Cell module of Material Studio 4.3, developed by Accelrys Software, Inc (10188 Telesis Court, Suite 100, San Diego, CA 92121, USA). The compass potential and Andersen thermostat were used in our simulation. The time step of 1 fs was set for the time integration. Figure 1 shows the chemical structure of PLLA and PE. To calculate the compressibility, the mixing energy, and the Flory-Huggins parameter, the equilibrium structure of the CNT, PE, PLLA, CNT-PLLA, PLLA-PE, and CNT-PE composite should be obtained from MD. All processes of obtaining the interaction parameters were similar to our previous study [26]. The Flory-Huggins parameter can describe the mixing effect. The relationship between Flory-Huggins parameter and mixing energy is shown below:(1)(2)

Bottom Line: Dissipative particle dynamics (DPD), a mesoscopic simulation approach, is used to investigate the effect of volume fraction of polyethylene (PE) and poly(l-lactide) (PLLA) on the structural property of the immiscible PE/PLLA/carbon nanotube in a system.In this work, the interaction parameter in DPD simulation, related to the Flory-Huggins interaction parameter χ, is estimated by the calculation of mixing energy for each pair of components in molecular dynamics simulation.Unlike the blend system, where no relationship exists between the micro-structure and the equilibrated structure, in the di-block copolymer system, the micro-structure and equilibrated structure have specific relationships.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Mechanical and Electro-Mechanical Engineering, Center for Nanoscience and Nanotechnology, National Sun Yat-sen University, Kaohsiung, Taiwan 804. jushin-pon@mail.nsysu.edu.tw.

ABSTRACT
Dissipative particle dynamics (DPD), a mesoscopic simulation approach, is used to investigate the effect of volume fraction of polyethylene (PE) and poly(l-lactide) (PLLA) on the structural property of the immiscible PE/PLLA/carbon nanotube in a system. In this work, the interaction parameter in DPD simulation, related to the Flory-Huggins interaction parameter χ, is estimated by the calculation of mixing energy for each pair of components in molecular dynamics simulation. Volume fraction and mixing methods clearly affect the equilibrated structure. Even if the volume fraction is different, micro-structures are similar when the equilibrated structures are different. Unlike the blend system, where no relationship exists between the micro-structure and the equilibrated structure, in the di-block copolymer system, the micro-structure and equilibrated structure have specific relationships.

No MeSH data available.