Properties of short polystyrene chains confined between two gold surfaces through a combined density functional theory and classical molecular dynamics approach

Karen Johnston, Vagelis Harmandaris

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

The properties of atactic short-chain polystyrene films confined between two parallel gold surfaces at a temperature of 503 K are investigated using a combination of density functional theory calculations and classical atomistic simulations. A classical Morse-type potential, used to describe the interaction between the polymer and the gold surface, was parameterized based on the results of density functional calculations. Several polystyrene films were studied, with thicknesses ranging from around 1-10 nm. The structural, conformational and dynamical properties of the films were analysed and compared to the properties of the bulk polystyrene systems. The dynamics of the polystyrene close to the surface was found to be significantly slower than in the bulk.

Original languageEnglish
Pages (from-to)6320-6332
Number of pages13
JournalSoft Matter
Volume8
Issue number23
Early online date9 May 2012
DOIs
Publication statusPublished - 2012

Fingerprint

Polystyrenes
Gold
Density functional theory
Molecular dynamics
polystyrene
gold
molecular dynamics
density functional theory
Polymers
polymers
simulation
interactions
Temperature
temperature

Keywords

  • total-energy calculations
  • glass-transition temperatures
  • augmented-wave method
  • dielectric-relaxation
  • monte-carlo simulations
  • atomistic simulation
  • local dynamics
  • thermal-expansion
  • thin-film
  • polymer melt/solid interface

Cite this

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abstract = "The properties of atactic short-chain polystyrene films confined between two parallel gold surfaces at a temperature of 503 K are investigated using a combination of density functional theory calculations and classical atomistic simulations. A classical Morse-type potential, used to describe the interaction between the polymer and the gold surface, was parameterized based on the results of density functional calculations. Several polystyrene films were studied, with thicknesses ranging from around 1-10 nm. The structural, conformational and dynamical properties of the films were analysed and compared to the properties of the bulk polystyrene systems. The dynamics of the polystyrene close to the surface was found to be significantly slower than in the bulk.",
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journal = "Soft Matter",
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T1 - Properties of short polystyrene chains confined between two gold surfaces through a combined density functional theory and classical molecular dynamics approach

AU - Johnston, Karen

AU - Harmandaris, Vagelis

PY - 2012

Y1 - 2012

N2 - The properties of atactic short-chain polystyrene films confined between two parallel gold surfaces at a temperature of 503 K are investigated using a combination of density functional theory calculations and classical atomistic simulations. A classical Morse-type potential, used to describe the interaction between the polymer and the gold surface, was parameterized based on the results of density functional calculations. Several polystyrene films were studied, with thicknesses ranging from around 1-10 nm. The structural, conformational and dynamical properties of the films were analysed and compared to the properties of the bulk polystyrene systems. The dynamics of the polystyrene close to the surface was found to be significantly slower than in the bulk.

AB - The properties of atactic short-chain polystyrene films confined between two parallel gold surfaces at a temperature of 503 K are investigated using a combination of density functional theory calculations and classical atomistic simulations. A classical Morse-type potential, used to describe the interaction between the polymer and the gold surface, was parameterized based on the results of density functional calculations. Several polystyrene films were studied, with thicknesses ranging from around 1-10 nm. The structural, conformational and dynamical properties of the films were analysed and compared to the properties of the bulk polystyrene systems. The dynamics of the polystyrene close to the surface was found to be significantly slower than in the bulk.

KW - total-energy calculations

KW - glass-transition temperatures

KW - augmented-wave method

KW - dielectric-relaxation

KW - monte-carlo simulations

KW - atomistic simulation

KW - local dynamics

KW - thermal-expansion

KW - thin-film

KW - polymer melt/solid interface

U2 - 10.1039/c2sm25567g

DO - 10.1039/c2sm25567g

M3 - Article

VL - 8

SP - 6320

EP - 6332

JO - Soft Matter

JF - Soft Matter

SN - 1744-683X

IS - 23

ER -