Influence of the Chemical Structure on the Mechanical Relaxation of Dendrimers

Standard

Influence of the Chemical Structure on the Mechanical Relaxation of Dendrimers. / Sheveleva, Nadezhda N. ; Komolkin, Andrei V.; Markelov, Denis A.

In: Polymers, Vol. 15, No. 4, 833, 08.02.2023.

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

BibTeX

@article{58cc39082bc04b17bfc22090622f7958,

title = "Influence of the Chemical Structure on the Mechanical Relaxation of Dendrimers",

abstract = "The rheological properties of macromolecules represent one of the fundamental features of polymer systems which expand the possibilities of using and developing new materials based on them. In this work, we studied the shear-stress relaxation of the second generation PAMAM and PPI dendrimer melts by atomistic molecular dynamics simulation. The time dependences of relaxation modulus G(t) and the frequency dependences of the storage G′(ω) and loss G″(ω) moduli were obtained. The results were compared with the similar dependences for the polycarbosilane (PCS) dendrimer of the same generation. The chemical structure of the dendrimer segments has been found to strongly influence their mechanical relaxation. In particular, it has been shown that hydrogen bonding in PAMAM dendrimers leads to an entanglement of macromolecules and the region is observed where G′(ω) > G″(ω). This slows down the mechanical relaxation and rotational diffusion of macromolecules. We believe that our comprehensive research contributes to the systematization of knowledge about the rheological properties of dendrimers.",

keywords = "dendrimer, shear-stress relaxation, molecular dynamics simulation, PAMAM, PPI",

author = "Sheveleva, {Nadezhda N.} and Komolkin, {Andrei V.} and Markelov, {Denis A.}",

note = "Sheveleva, N.N.; Komolkin, A.V.; Markelov, D.A. Influence of the Chemical Structure on the Mechanical Relaxation of Dendrimers. Polymers 2023, 15, 833. https://doi.org/10.3390/polym15040833",

year = "2023",

month = feb,

day = "8",

doi = "10.3390/polym15040833",

language = "English",

volume = "15",

journal = "Polymers",

issn = "2073-4360",

publisher = "MDPI AG",

number = "4",

}

RIS

TY - JOUR

T1 - Influence of the Chemical Structure on the Mechanical Relaxation of Dendrimers

AU - Sheveleva, Nadezhda N.

AU - Komolkin, Andrei V.

AU - Markelov, Denis A.

N1 - Sheveleva, N.N.; Komolkin, A.V.; Markelov, D.A. Influence of the Chemical Structure on the Mechanical Relaxation of Dendrimers. Polymers 2023, 15, 833. https://doi.org/10.3390/polym15040833

PY - 2023/2/8

Y1 - 2023/2/8

N2 - The rheological properties of macromolecules represent one of the fundamental features of polymer systems which expand the possibilities of using and developing new materials based on them. In this work, we studied the shear-stress relaxation of the second generation PAMAM and PPI dendrimer melts by atomistic molecular dynamics simulation. The time dependences of relaxation modulus G(t) and the frequency dependences of the storage G′(ω) and loss G″(ω) moduli were obtained. The results were compared with the similar dependences for the polycarbosilane (PCS) dendrimer of the same generation. The chemical structure of the dendrimer segments has been found to strongly influence their mechanical relaxation. In particular, it has been shown that hydrogen bonding in PAMAM dendrimers leads to an entanglement of macromolecules and the region is observed where G′(ω) > G″(ω). This slows down the mechanical relaxation and rotational diffusion of macromolecules. We believe that our comprehensive research contributes to the systematization of knowledge about the rheological properties of dendrimers.

AB - The rheological properties of macromolecules represent one of the fundamental features of polymer systems which expand the possibilities of using and developing new materials based on them. In this work, we studied the shear-stress relaxation of the second generation PAMAM and PPI dendrimer melts by atomistic molecular dynamics simulation. The time dependences of relaxation modulus G(t) and the frequency dependences of the storage G′(ω) and loss G″(ω) moduli were obtained. The results were compared with the similar dependences for the polycarbosilane (PCS) dendrimer of the same generation. The chemical structure of the dendrimer segments has been found to strongly influence their mechanical relaxation. In particular, it has been shown that hydrogen bonding in PAMAM dendrimers leads to an entanglement of macromolecules and the region is observed where G′(ω) > G″(ω). This slows down the mechanical relaxation and rotational diffusion of macromolecules. We believe that our comprehensive research contributes to the systematization of knowledge about the rheological properties of dendrimers.

KW - dendrimer

KW - shear-stress relaxation

KW - molecular dynamics simulation

KW - PAMAM

KW - PPI

UR - https://www.mendeley.com/catalogue/f94df32a-1ba8-32f6-948c-e765df1d9eb4/

U2 - 10.3390/polym15040833

DO - 10.3390/polym15040833

M3 - Article

VL - 15

JO - Polymers

JF - Polymers

SN - 2073-4360

IS - 4

M1 - 833

ER -

ID: 103827426