Atomistic simulation and modeling of ultra fine polymer particles

Kazuhiko Fukui; Bobby G. Sumpter; Mike D. Barnes; Donald W. Noid; Joshua U. Otaigbe

Atomistic simulation and modeling of ultra fine polymer particles

Kazuhiko Fukui, Bobby G. Sumpter, Mike D. Barnes, Donald W. Noid, Joshua U. Otaigbe

Center for Nanophase Matls Sciences

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

6 Scopus citations

Abstract

Nanosize polymer drops for molecular dynamics simulations of polyethylene chains were generated using an efficient method. From the nanosized drops of the particle generated up to 12000 chain atoms, structure and a variety of statistical properties were computed. The results show that the ratio of surface atoms for the polyethylene particles is extremely large and the surface effect is dramatically dependent on the size of the particles. The calculations were focused on the effects of the surface area to volume ratio and comparison with bulk polyethylene system.

Original language	English
Pages (from-to)	612-613
Number of pages	2
Journal	American Chemical Society, Polymer Preprints, Division of Polymer Chemistry
Volume	39
Issue number	2
State	Published - Aug 1998
Event	Proceedings of the 1997 Boston Meeting - Boston, MA, USA Duration: Aug 23 1998 → Aug 27 1998

Cite this

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title = "Atomistic simulation and modeling of ultra fine polymer particles",

abstract = "Nanosize polymer drops for molecular dynamics simulations of polyethylene chains were generated using an efficient method. From the nanosized drops of the particle generated up to 12000 chain atoms, structure and a variety of statistical properties were computed. The results show that the ratio of surface atoms for the polyethylene particles is extremely large and the surface effect is dramatically dependent on the size of the particles. The calculations were focused on the effects of the surface area to volume ratio and comparison with bulk polyethylene system.",

author = "Kazuhiko Fukui and Sumpter, {Bobby G.} and Barnes, {Mike D.} and Noid, {Donald W.} and Otaigbe, {Joshua U.}",

year = "1998",

month = aug,

language = "English",

volume = "39",

pages = "612--613",

journal = "American Chemical Society, Polymer Preprints, Division of Polymer Chemistry",

issn = "0032-3934",

number = "2",

note = "Proceedings of the 1997 Boston Meeting ; Conference date: 23-08-1998 Through 27-08-1998",

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TY - JOUR

T1 - Atomistic simulation and modeling of ultra fine polymer particles

AU - Fukui, Kazuhiko

AU - Sumpter, Bobby G.

AU - Barnes, Mike D.

AU - Noid, Donald W.

AU - Otaigbe, Joshua U.

PY - 1998/8

Y1 - 1998/8

N2 - Nanosize polymer drops for molecular dynamics simulations of polyethylene chains were generated using an efficient method. From the nanosized drops of the particle generated up to 12000 chain atoms, structure and a variety of statistical properties were computed. The results show that the ratio of surface atoms for the polyethylene particles is extremely large and the surface effect is dramatically dependent on the size of the particles. The calculations were focused on the effects of the surface area to volume ratio and comparison with bulk polyethylene system.

AB - Nanosize polymer drops for molecular dynamics simulations of polyethylene chains were generated using an efficient method. From the nanosized drops of the particle generated up to 12000 chain atoms, structure and a variety of statistical properties were computed. The results show that the ratio of surface atoms for the polyethylene particles is extremely large and the surface effect is dramatically dependent on the size of the particles. The calculations were focused on the effects of the surface area to volume ratio and comparison with bulk polyethylene system.

UR - http://www.scopus.com/inward/record.url?scp=0032142571&partnerID=8YFLogxK

M3 - Conference article

AN - SCOPUS:0032142571

SN - 0032-3934

VL - 39

SP - 612

EP - 613

JO - American Chemical Society, Polymer Preprints, Division of Polymer Chemistry

JF - American Chemical Society, Polymer Preprints, Division of Polymer Chemistry

IS - 2

T2 - Proceedings of the 1997 Boston Meeting

Y2 - 23 August 1998 through 27 August 1998

ER -

Atomistic simulation and modeling of ultra fine polymer particles

Abstract

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