Self-consistent integral equation theory for polyolefins: Comparison to molecular dynamics simulations and X-ray scattering

Mathias Pütz; John G. Curro; Gary S. Grest

doi:10.1063/1.1338505

Self-consistent integral equation theory for polyolefins: Comparison to molecular dynamics simulations and X-ray scattering

Mathias Pütz
, John G. Curro
, Gary S. Grest

Research output: Contribution to journal › Article › peer-review

69 Scopus citations

Abstract

The effect of polymer architecture on macroscopic properties were investigated using the self-consistent integral equation theory. Using several types of polyolefin polymers, the results obtained using the self consistent polymer reference interaction site model (PRISM) and molecular dynamics (MD) simulations were compared. The results from the two methods were then compared with experimental X ray scattering data.

Original language	English
Pages (from-to)	2847-2860
Number of pages	14
Journal	Journal of Chemical Physics
Volume	114
Issue number	6
DOIs	https://doi.org/10.1063/1.1338505
State	Published - Feb 8 2001
Externally published	Yes

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title = "Self-consistent integral equation theory for polyolefins: Comparison to molecular dynamics simulations and X-ray scattering",

abstract = "The effect of polymer architecture on macroscopic properties were investigated using the self-consistent integral equation theory. Using several types of polyolefin polymers, the results obtained using the self consistent polymer reference interaction site model (PRISM) and molecular dynamics (MD) simulations were compared. The results from the two methods were then compared with experimental X ray scattering data.",

author = "Mathias P{\"u}tz and Curro, \{John G.\} and Grest, \{Gary S.\}",

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AU - Pütz, Mathias

AU - Curro, John G.

AU - Grest, Gary S.

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Y1 - 2001/2/8

N2 - The effect of polymer architecture on macroscopic properties were investigated using the self-consistent integral equation theory. Using several types of polyolefin polymers, the results obtained using the self consistent polymer reference interaction site model (PRISM) and molecular dynamics (MD) simulations were compared. The results from the two methods were then compared with experimental X ray scattering data.

AB - The effect of polymer architecture on macroscopic properties were investigated using the self-consistent integral equation theory. Using several types of polyolefin polymers, the results obtained using the self consistent polymer reference interaction site model (PRISM) and molecular dynamics (MD) simulations were compared. The results from the two methods were then compared with experimental X ray scattering data.

UR - https://www.scopus.com/pages/publications/0041439402

U2 - 10.1063/1.1338505

DO - 10.1063/1.1338505

M3 - Article

SN - 0021-9606

VL - 114

SP - 2847

EP - 2860

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 6

ER -

Self-consistent integral equation theory for polyolefins: Comparison to molecular dynamics simulations and X-ray scattering

Abstract

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