TY - JOUR

T1 - Atomistic molecular dynamics simulations of the initial crystallization stage in an SWCNT-polyetherimide nanocomposite

AU - Nazarychev, Victor M.

AU - Larin, Sergey V.

AU - Lyulin, Alexey V.

AU - Dingemans, Theo

AU - Kenny, Jose M.

AU - Lyulin, Sergey V.

PY - 2017/10/24

Y1 - 2017/10/24

N2 - © 2017 by the authors. Crystallization of all-aromatic heterocyclic polymers typically results in an improvement of their thermo-mechanical properties. Nucleation agents may be used to promote crystallization, and it is well known that the incorporation of nanoparticles, and in particular carbon-based nanofillers, may induce or accelerate crystallization through nucleation. The present study addresses the structural properties of polyetherimide-based nanocomposites and the initial stages of polyetherimide crystallization as a result of single-walled carbon nanotube (SWCNT) incorporation. We selected two amorphous thermoplastic polyetherimides ODPA-P3 and aBPDA-P3 based on 3,3',4,4'-oxydiphthalic dianhydride (ODPA), 2,3',3,4'-biphenyltetracarboxylic dianhydride (aBPDA) and diamine 1,4-bis[4-(4-aminophenoxy)phenoxy]benzene (P3) and simulated the onset of crystallization in the presence of SWCNTs using atomistic molecular dynamics. For ODPA-P3, we found that the planar phthalimide and phenylene moieties show pronounced ordering near the CNT (carbon nanotube) surface, which can be regarded as the initial stage of crystallization. We will discuss two possible mechanisms for ODPA-P3 crystallization in the presence of SWCNTs: the spatial confinement caused by the CNTs and π-π interactions at the CNT-polymer matrix interface. Based on our simulation results, we propose that ODPA-P3 crystallization is most likely initiated by favorable π-πinteractions between the carbon nanofiller surface and the planar ODPA-P3 phthalimide and phenylene moieties.

AB - © 2017 by the authors. Crystallization of all-aromatic heterocyclic polymers typically results in an improvement of their thermo-mechanical properties. Nucleation agents may be used to promote crystallization, and it is well known that the incorporation of nanoparticles, and in particular carbon-based nanofillers, may induce or accelerate crystallization through nucleation. The present study addresses the structural properties of polyetherimide-based nanocomposites and the initial stages of polyetherimide crystallization as a result of single-walled carbon nanotube (SWCNT) incorporation. We selected two amorphous thermoplastic polyetherimides ODPA-P3 and aBPDA-P3 based on 3,3',4,4'-oxydiphthalic dianhydride (ODPA), 2,3',3,4'-biphenyltetracarboxylic dianhydride (aBPDA) and diamine 1,4-bis[4-(4-aminophenoxy)phenoxy]benzene (P3) and simulated the onset of crystallization in the presence of SWCNTs using atomistic molecular dynamics. For ODPA-P3, we found that the planar phthalimide and phenylene moieties show pronounced ordering near the CNT (carbon nanotube) surface, which can be regarded as the initial stage of crystallization. We will discuss two possible mechanisms for ODPA-P3 crystallization in the presence of SWCNTs: the spatial confinement caused by the CNTs and π-π interactions at the CNT-polymer matrix interface. Based on our simulation results, we propose that ODPA-P3 crystallization is most likely initiated by favorable π-πinteractions between the carbon nanofiller surface and the planar ODPA-P3 phthalimide and phenylene moieties.

KW - Crystallization

KW - Molecular dynamics

KW - Nanocomposite

KW - Polyetherimides

KW - π-π interactions

UR - http://www.scopus.com/inward/record.url?scp=85033384948&partnerID=8YFLogxK

U2 - 10.3390/polym9100548

DO - 10.3390/polym9100548

M3 - Article

AN - SCOPUS:85033384948

VL - 9

JO - Polymers

JF - Polymers

SN - 2073-4360

IS - 10

ER -