Structure of a thermoset polymer near an alumina substrate as studie by dissipative particle dynamics

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Abstract

We performed dissipative particle dynamics (DPD) simulations to investigate the structure and cross-link formation dynamics of a thermoset polymer while interacting with a metal-oxide surface. For characterizing the polymer–surface interactions we used the surface excess, quantifying the surface selectivity of different functional groups. Mesoscopic polymer–surface interactions are determined by matching the surface excess, as computed with atomistic molecular dynamics (MD), with those for DPD, thus realizing a coupling between the mesoscopic and atomistic scales. In the structure prior to cross-linking, we observe that some functional groups prefer to be located at the interface while others are repelled. This largely determines the final cross-linked structure near the metal-oxide interface. The initial preference for cross-links to form is in the bulk region. However, at longer times toward the equilibrium structure, the trade-off between the epoxy–alumina interactions causes migration of reacted groups to the surface.
Original languageEnglish
Pages (from-to)19038-19047
Number of pages10
JournalJournal of Physical Chemistry C
Volume117
Issue number37
DOIs
Publication statusPublished - 2013

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Aluminum Oxide
Thermosets
Polymers
Alumina
aluminum oxides
polymers
Substrates
Oxides
Functional groups
metal oxides
Metals
interactions
Molecular dynamics
selectivity
molecular dynamics
causes
Computer simulation
simulation

Cite this

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title = "Structure of a thermoset polymer near an alumina substrate as studie by dissipative particle dynamics",
abstract = "We performed dissipative particle dynamics (DPD) simulations to investigate the structure and cross-link formation dynamics of a thermoset polymer while interacting with a metal-oxide surface. For characterizing the polymer–surface interactions we used the surface excess, quantifying the surface selectivity of different functional groups. Mesoscopic polymer–surface interactions are determined by matching the surface excess, as computed with atomistic molecular dynamics (MD), with those for DPD, thus realizing a coupling between the mesoscopic and atomistic scales. In the structure prior to cross-linking, we observe that some functional groups prefer to be located at the interface while others are repelled. This largely determines the final cross-linked structure near the metal-oxide interface. The initial preference for cross-links to form is in the bulk region. However, at longer times toward the equilibrium structure, the trade-off between the epoxy–alumina interactions causes migration of reacted groups to the surface.",
author = "G. Kacar and E.A.J.F. Peters and {With, de}, G.",
year = "2013",
doi = "10.1021/jp406060t",
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Structure of a thermoset polymer near an alumina substrate as studie by dissipative particle dynamics. / Kacar, G.; Peters, E.A.J.F.; With, de, G.

In: Journal of Physical Chemistry C, Vol. 117, No. 37, 2013, p. 19038-19047.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - Structure of a thermoset polymer near an alumina substrate as studie by dissipative particle dynamics

AU - Kacar, G.

AU - Peters, E.A.J.F.

AU - With, de, G.

PY - 2013

Y1 - 2013

N2 - We performed dissipative particle dynamics (DPD) simulations to investigate the structure and cross-link formation dynamics of a thermoset polymer while interacting with a metal-oxide surface. For characterizing the polymer–surface interactions we used the surface excess, quantifying the surface selectivity of different functional groups. Mesoscopic polymer–surface interactions are determined by matching the surface excess, as computed with atomistic molecular dynamics (MD), with those for DPD, thus realizing a coupling between the mesoscopic and atomistic scales. In the structure prior to cross-linking, we observe that some functional groups prefer to be located at the interface while others are repelled. This largely determines the final cross-linked structure near the metal-oxide interface. The initial preference for cross-links to form is in the bulk region. However, at longer times toward the equilibrium structure, the trade-off between the epoxy–alumina interactions causes migration of reacted groups to the surface.

AB - We performed dissipative particle dynamics (DPD) simulations to investigate the structure and cross-link formation dynamics of a thermoset polymer while interacting with a metal-oxide surface. For characterizing the polymer–surface interactions we used the surface excess, quantifying the surface selectivity of different functional groups. Mesoscopic polymer–surface interactions are determined by matching the surface excess, as computed with atomistic molecular dynamics (MD), with those for DPD, thus realizing a coupling between the mesoscopic and atomistic scales. In the structure prior to cross-linking, we observe that some functional groups prefer to be located at the interface while others are repelled. This largely determines the final cross-linked structure near the metal-oxide interface. The initial preference for cross-links to form is in the bulk region. However, at longer times toward the equilibrium structure, the trade-off between the epoxy–alumina interactions causes migration of reacted groups to the surface.

U2 - 10.1021/jp406060t

DO - 10.1021/jp406060t

M3 - Article

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SP - 19038

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JO - Journal of Physical Chemistry C

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SN - 1932-7455

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