A new simulation method of interaction between a liquid crystalline polymer and two serrated walls

Lan He; Kai Leung Yung; Yan Xu; Yun Wen Shen

doi:10.1115/WTC2005-64033

A new simulation method of interaction between a liquid crystalline polymer and two serrated walls

Lan He, Kai Leung Yung, Yan Xu, Yun Wen Shen

Research output: Chapter in book / Conference proceeding › Conference article published in proceeding or book › Academic research › peer-review

Abstract

This paper presents a new molecular model to define the interactions of a liquid crystalline polymer (LCP) flowing between two serrated walls. The wall is modeled by a rough atomic serrated wall. The roughness characteristics are given by the space and height of the serrated wall. Molecular model of the liquid crystalline polymer is described by an improved model that consists of GB (Gay-Berne) sites as rigid segments and LJ (Lennard-Jones) sites. There are two nonlinear springs each connecting from a GB site to a LJ site that situate between two GB sites as flexible segments. This improved model is newly developed to reduce the computational cost from that of the hybrid GB/LJ model, which has provided an effective way to investigate the boundary problems and flowing behaviors of LCPs at nano-scale. The molecular dynamics (MD) simulation using this reduced computational cost method to study the effect of boundary conditions on alignment and Theological properties of the LCP is shown in the result.

Original language	English
Title of host publication	Proceedings of the World Tribology Congress III - 2005
Pages	827-828
Number of pages	2
Volume	2
DOIs	https://doi.org/10.1115/WTC2005-64033
Publication status	Published - 1 Jan 2005
Event	2005 World Tribology Congress III - Washington, D.C., United States Duration: 12 Sept 2005 → 16 Sept 2005

Conference

Conference	2005 World Tribology Congress III
Country/Territory	United States
City	Washington, D.C.
Period	12/09/05 → 16/09/05

Keywords

Simulation
Liquid crystalline polymers

ASJC Scopus subject areas

General Engineering

More information

10.1115/WTC2005-64033

Cite this

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title = "A new simulation method of interaction between a liquid crystalline polymer and two serrated walls",

abstract = "This paper presents a new molecular model to define the interactions of a liquid crystalline polymer (LCP) flowing between two serrated walls. The wall is modeled by a rough atomic serrated wall. The roughness characteristics are given by the space and height of the serrated wall. Molecular model of the liquid crystalline polymer is described by an improved model that consists of GB (Gay-Berne) sites as rigid segments and LJ (Lennard-Jones) sites. There are two nonlinear springs each connecting from a GB site to a LJ site that situate between two GB sites as flexible segments. This improved model is newly developed to reduce the computational cost from that of the hybrid GB/LJ model, which has provided an effective way to investigate the boundary problems and flowing behaviors of LCPs at nano-scale. The molecular dynamics (MD) simulation using this reduced computational cost method to study the effect of boundary conditions on alignment and Theological properties of the LCP is shown in the result.",

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A new simulation method of interaction between a liquid crystalline polymer and two serrated walls. / He, Lan; Yung, Kai Leung; Xu, Yan et al.
Proceedings of the World Tribology Congress III - 2005. Vol. 2 2005. p. 827-828.

Research output: Chapter in book / Conference proceeding › Conference article published in proceeding or book › Academic research › peer-review

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AU - Shen, Yun Wen

PY - 2005/1/1

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N2 - This paper presents a new molecular model to define the interactions of a liquid crystalline polymer (LCP) flowing between two serrated walls. The wall is modeled by a rough atomic serrated wall. The roughness characteristics are given by the space and height of the serrated wall. Molecular model of the liquid crystalline polymer is described by an improved model that consists of GB (Gay-Berne) sites as rigid segments and LJ (Lennard-Jones) sites. There are two nonlinear springs each connecting from a GB site to a LJ site that situate between two GB sites as flexible segments. This improved model is newly developed to reduce the computational cost from that of the hybrid GB/LJ model, which has provided an effective way to investigate the boundary problems and flowing behaviors of LCPs at nano-scale. The molecular dynamics (MD) simulation using this reduced computational cost method to study the effect of boundary conditions on alignment and Theological properties of the LCP is shown in the result.

AB - This paper presents a new molecular model to define the interactions of a liquid crystalline polymer (LCP) flowing between two serrated walls. The wall is modeled by a rough atomic serrated wall. The roughness characteristics are given by the space and height of the serrated wall. Molecular model of the liquid crystalline polymer is described by an improved model that consists of GB (Gay-Berne) sites as rigid segments and LJ (Lennard-Jones) sites. There are two nonlinear springs each connecting from a GB site to a LJ site that situate between two GB sites as flexible segments. This improved model is newly developed to reduce the computational cost from that of the hybrid GB/LJ model, which has provided an effective way to investigate the boundary problems and flowing behaviors of LCPs at nano-scale. The molecular dynamics (MD) simulation using this reduced computational cost method to study the effect of boundary conditions on alignment and Theological properties of the LCP is shown in the result.

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M3 - Conference article published in proceeding or book

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BT - Proceedings of the World Tribology Congress III - 2005

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A new simulation method of interaction between a liquid crystalline polymer and two serrated walls

Abstract

Conference

Keywords

ASJC Scopus subject areas

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