Molecular dynamics simulation of polymer flow in nano-channels

Robert E. Tuzun; Donald W. Noid; Bobby G. Sumpter; Joshua U. Otaigbe

Molecular dynamics simulation of polymer flow in nano-channels

Robert E. Tuzun, Donald W. Noid, Bobby G. Sumpter, Joshua U. Otaigbe

Center for Nanophase Matls Sciences

Research output: Contribution to journal › Conference article › peer-review

2 Scopus citations

Abstract

Progress on simulating the dynamics of the polymer chain flowing in somewhat smaller pores and slits is reported. A switching function technique was used for the derivative calculations in order to get realistic trajectories. With this modification it was possible to investigate the behavior of the polymer chain modeled as polyethylene (PF) beads in various size pores and slits and flow fields. Results revealed that a cylindrical channel induces significant influence on the cooling dynamics of a PE chain through a mechanism that mechanically restricts the large-amplitude longitudinal modes.

Original language	English
Pages (from-to)	585-586
Number of pages	2
Journal	Polymeric Materials Science and Engineering, Proceedings of the ACS Division of Polymeric Materials Science and Engineering
Volume	76
State	Published - 1997
Event	Proceedings of the 1997 Spring ACS Meeting - San Francisco, CA, USA Duration: Apr 13 1997 → Apr 17 1997

Cite this

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title = "Molecular dynamics simulation of polymer flow in nano-channels",

abstract = "Progress on simulating the dynamics of the polymer chain flowing in somewhat smaller pores and slits is reported. A switching function technique was used for the derivative calculations in order to get realistic trajectories. With this modification it was possible to investigate the behavior of the polymer chain modeled as polyethylene (PF) beads in various size pores and slits and flow fields. Results revealed that a cylindrical channel induces significant influence on the cooling dynamics of a PE chain through a mechanism that mechanically restricts the large-amplitude longitudinal modes.",

author = "Tuzun, {Robert E.} and Noid, {Donald W.} and Sumpter, {Bobby G.} and Otaigbe, {Joshua U.}",

year = "1997",

language = "English",

volume = "76",

pages = "585--586",

journal = "Polymeric Materials Science and Engineering, Proceedings of the ACS Division of Polymeric Materials Science and Engineering",

issn = "0743-0515",

note = "Proceedings of the 1997 Spring ACS Meeting ; Conference date: 13-04-1997 Through 17-04-1997",

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T1 - Molecular dynamics simulation of polymer flow in nano-channels

AU - Tuzun, Robert E.

AU - Noid, Donald W.

AU - Sumpter, Bobby G.

AU - Otaigbe, Joshua U.

PY - 1997

Y1 - 1997

N2 - Progress on simulating the dynamics of the polymer chain flowing in somewhat smaller pores and slits is reported. A switching function technique was used for the derivative calculations in order to get realistic trajectories. With this modification it was possible to investigate the behavior of the polymer chain modeled as polyethylene (PF) beads in various size pores and slits and flow fields. Results revealed that a cylindrical channel induces significant influence on the cooling dynamics of a PE chain through a mechanism that mechanically restricts the large-amplitude longitudinal modes.

AB - Progress on simulating the dynamics of the polymer chain flowing in somewhat smaller pores and slits is reported. A switching function technique was used for the derivative calculations in order to get realistic trajectories. With this modification it was possible to investigate the behavior of the polymer chain modeled as polyethylene (PF) beads in various size pores and slits and flow fields. Results revealed that a cylindrical channel induces significant influence on the cooling dynamics of a PE chain through a mechanism that mechanically restricts the large-amplitude longitudinal modes.

UR - http://www.scopus.com/inward/record.url?scp=0030675116&partnerID=8YFLogxK

M3 - Conference article

AN - SCOPUS:0030675116

SN - 0743-0515

VL - 76

SP - 585

EP - 586

JO - Polymeric Materials Science and Engineering, Proceedings of the ACS Division of Polymeric Materials Science and Engineering

JF - Polymeric Materials Science and Engineering, Proceedings of the ACS Division of Polymeric Materials Science and Engineering

T2 - Proceedings of the 1997 Spring ACS Meeting

Y2 - 13 April 1997 through 17 April 1997

ER -

Molecular dynamics simulation of polymer flow in nano-channels

Abstract

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