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TECHNICAL PAPERS

# The Effect of Surface Features on Nanorheology of LCP Melts in Nanochannels by MD Simulation

[+] Author and Article Information
Lan He

MailBox 178,  Northwestern Polytechnical University, Xi’An 710072, Chinanpusujie@126.com

Kai Leung Yung, Yan Xu

Department of Industrial and Systems Engineering,  The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong, China

Yun Wen Shen

MailBox 178,  Northwestern Polytechnical University, Xi’An 710072, China

J. Tribol 129(1), 171-176 (Sep 25, 2006) (6 pages) doi:10.1115/1.2401219 History: Received February 27, 2006; Revised September 25, 2006

## Abstract

The effects of wall surface features on the rheological properties and phase orientation of liquid crystalline polymer (LCP) melts flowing in a nanochannel have been first investigated by molecular dynamics (MD) simulations. The surfaces are modeled as rough atomic serrated walls whereby the roughness is characterized by the period and amplitude of serration. The molecular chains of LCPs are depicted by a newly developed molecular model named the GB-spring-bead model. Through simulating the phase formation of LCP melts, the new model was evaluated and the results have shown the new model is efficient and accurate to describe semi-flexible main-chain LCP molecules. MD simulations of the effect of wall surface features on the LCP shear flow were conducted and the results have revealed the surface features affect greatly the rheological properties and phase orientations of LCP melts in a nanochannel (the distance between the upper wall and the lower wall is $12.8nm$). Findings in this study provide very useful information in the injection molding of plastic products with nanofeatures.

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## Figures

Figure 1

Configuration of LCP shear flow in the nanochannel

Figure 2

GB-spring-bead model that represents two units of a LCP molecular chain

Figure 3

Configuration of the LCP molecules with M=8, ns=6 at the system temperature T=350K

Figure 4

(a) Radial distribution function g(r) of GB particles at T=350K; and (b) second-rank orientational distribution function g2(r) of GB particles at T=350K

Figure 5

Shear viscosity against the period (A=0.5nm)

Figure 6

Orientational order parameter against the period (A=0.5nm)

Figure 7

Shear viscosity against the amplitude (P=1.3471nm)

Figure 8

Orientational order parameter against the amplitude (P=1.3471nm)

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