Dipolar and chain-linking effects on the rheology of grafted chains in a nanopore under shear at different grafting densities

Research output: Contribution to journalJournal articlepeer-review

Standard

Dipolar and chain-linking effects on the rheology of grafted chains in a nanopore under shear at different grafting densities. / Jensen, Morten; Mouritsen, Ole G.; Peters, Günther H.

In: Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, Vol. 64, No. 1, 01.01.2001.

Research output: Contribution to journalJournal articlepeer-review

Harvard

Jensen, M, Mouritsen, OG & Peters, GH 2001, 'Dipolar and chain-linking effects on the rheology of grafted chains in a nanopore under shear at different grafting densities', Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, vol. 64, no. 1. https://doi.org/10.1103/PhysRevE.64.011507

APA

Jensen, M., Mouritsen, O. G., & Peters, G. H. (2001). Dipolar and chain-linking effects on the rheology of grafted chains in a nanopore under shear at different grafting densities. Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, 64(1). https://doi.org/10.1103/PhysRevE.64.011507

Vancouver

Jensen M, Mouritsen OG, Peters GH. Dipolar and chain-linking effects on the rheology of grafted chains in a nanopore under shear at different grafting densities. Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 2001 Jan 1;64(1). https://doi.org/10.1103/PhysRevE.64.011507

Author

Jensen, Morten ; Mouritsen, Ole G. ; Peters, Günther H. / Dipolar and chain-linking effects on the rheology of grafted chains in a nanopore under shear at different grafting densities. In: Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 2001 ; Vol. 64, No. 1.

Bibtex

@article{ff1449beae524d01847f80c0260b3e54,
title = "Dipolar and chain-linking effects on the rheology of grafted chains in a nanopore under shear at different grafting densities",
abstract = "Nonequilibrium molecular dynamics simulations are applied to investigate the rheological properties of coplanar nanopore systems of amphiphilic chain molecules with the tails grafted to the walls of the nanopore and with the head-group ends immersed in a solvent inside the nanopore. In particular, the effects of modifying the interaction between the amphiphilic head-groups by repulsive dipolar interactions or directly covalently linking pairs of chains at the head-groups have been studied. Different grafting densities are considered. The chains are modeled by a harmonic bead-spring model, and all particles interact through the repulsive part of a shifted Lennard-Jones potential. Head-group linking is also governed by a bead-spring potential. A harmonic potential models the lattice vibrations of the atomic boundaries. The rheological properties are studied by a shearing process in which the heat generated is conducted away from the system through the walls by applying a Nos{\'e}-Hoover thermostat. Computed geometric parameters such as average chain length and average tilt angle indicate reduction in chain flexibility at large dipole moments. Dipolar repulsion is found to broaden the density profiles of the solvent. This effect is opposed by chain linking. For increasing head-group repulsion, the amphiphile-solvent interfaces become less diffusive that leads to systematic variations in viscosities with increasing dipole moments. Friction forces become stronger at large grafting density and for larger dipole moments. The changes in rheological properties for fixed grafting density are essentially governed by the change in the response of the normal pressure to the applied shear field. The velocity gradients depend strongly on the degree of grafting density but appear to be less sensitive to the strength of the interactions between the head groups.",
author = "Morten Jensen and Mouritsen, {Ole G.} and Peters, {G{\"u}nther H.}",
year = "2001",
month = jan,
day = "1",
doi = "10.1103/PhysRevE.64.011507",
language = "English",
volume = "64",
journal = "Physical Review E",
issn = "2470-0045",
publisher = "American Physical Society",
number = "1",

}

RIS

TY - JOUR

T1 - Dipolar and chain-linking effects on the rheology of grafted chains in a nanopore under shear at different grafting densities

AU - Jensen, Morten

AU - Mouritsen, Ole G.

AU - Peters, Günther H.

PY - 2001/1/1

Y1 - 2001/1/1

N2 - Nonequilibrium molecular dynamics simulations are applied to investigate the rheological properties of coplanar nanopore systems of amphiphilic chain molecules with the tails grafted to the walls of the nanopore and with the head-group ends immersed in a solvent inside the nanopore. In particular, the effects of modifying the interaction between the amphiphilic head-groups by repulsive dipolar interactions or directly covalently linking pairs of chains at the head-groups have been studied. Different grafting densities are considered. The chains are modeled by a harmonic bead-spring model, and all particles interact through the repulsive part of a shifted Lennard-Jones potential. Head-group linking is also governed by a bead-spring potential. A harmonic potential models the lattice vibrations of the atomic boundaries. The rheological properties are studied by a shearing process in which the heat generated is conducted away from the system through the walls by applying a Nosé-Hoover thermostat. Computed geometric parameters such as average chain length and average tilt angle indicate reduction in chain flexibility at large dipole moments. Dipolar repulsion is found to broaden the density profiles of the solvent. This effect is opposed by chain linking. For increasing head-group repulsion, the amphiphile-solvent interfaces become less diffusive that leads to systematic variations in viscosities with increasing dipole moments. Friction forces become stronger at large grafting density and for larger dipole moments. The changes in rheological properties for fixed grafting density are essentially governed by the change in the response of the normal pressure to the applied shear field. The velocity gradients depend strongly on the degree of grafting density but appear to be less sensitive to the strength of the interactions between the head groups.

AB - Nonequilibrium molecular dynamics simulations are applied to investigate the rheological properties of coplanar nanopore systems of amphiphilic chain molecules with the tails grafted to the walls of the nanopore and with the head-group ends immersed in a solvent inside the nanopore. In particular, the effects of modifying the interaction between the amphiphilic head-groups by repulsive dipolar interactions or directly covalently linking pairs of chains at the head-groups have been studied. Different grafting densities are considered. The chains are modeled by a harmonic bead-spring model, and all particles interact through the repulsive part of a shifted Lennard-Jones potential. Head-group linking is also governed by a bead-spring potential. A harmonic potential models the lattice vibrations of the atomic boundaries. The rheological properties are studied by a shearing process in which the heat generated is conducted away from the system through the walls by applying a Nosé-Hoover thermostat. Computed geometric parameters such as average chain length and average tilt angle indicate reduction in chain flexibility at large dipole moments. Dipolar repulsion is found to broaden the density profiles of the solvent. This effect is opposed by chain linking. For increasing head-group repulsion, the amphiphile-solvent interfaces become less diffusive that leads to systematic variations in viscosities with increasing dipole moments. Friction forces become stronger at large grafting density and for larger dipole moments. The changes in rheological properties for fixed grafting density are essentially governed by the change in the response of the normal pressure to the applied shear field. The velocity gradients depend strongly on the degree of grafting density but appear to be less sensitive to the strength of the interactions between the head groups.

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U2 - 10.1103/PhysRevE.64.011507

DO - 10.1103/PhysRevE.64.011507

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JO - Physical Review E

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SN - 2470-0045

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