Atomistic simulation of oligoelectrolyte multilayers growth

Pedro A. Sánchez; Jens Smiatek; Baofu Qiao; Marcello Sega; Christian Holm

doi:10.1007/978-3-319-24633-8_14

Atomistic simulation of oligoelectrolyte multilayers growth

Pedro A. Sánchez, Jens Smiatek, Baofu Qiao, Marcello Sega, Christian Holm

Computational and Soft Matter Physics

Publications: Contribution to book › Chapter › Peer Reviewed

Abstract

We simulate at the atomistic scale the layer-by-layer growth of a four layers thin film of poly(diallyl dimethyl ammonium chloride)/poly(styrene sulfonate sodium salt) oligomers adsorbed on a silica substrate. The simulation is intended to provide atomistic details on the structure of a swollen multilayer in solutions with different concentrations of added salt ions. The scale of the simulated system has been chosen to produce, at a minimum computing cost, a reasonable estimation of some selected mesoscopic structural parameters that are measurable with current experimental techniques.

Original language	English
Title of host publication	High Performance Computing in Science and Engineering '15
Subtitle of host publication	Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2015
Editors	Wolfgang E. Nagel, Dietmar H. Kröner, Michael M. Resch
Publisher	Springer
Pages	215-228
Number of pages	14
ISBN (Electronic)	978-3-319-24633-8
ISBN (Print)	978-3-319-24631-4
DOIs	https://doi.org/10.1007/978-3-319-24633-8_14
Publication status	Published - Feb 2016

Austrian Fields of Science 2012

103006 Chemical physics

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10.1007/978-3-319-24633-8_14

Cite this

Sánchez, P. A., Smiatek, J., Qiao, B., Sega, M., & Holm, C. (2016). Atomistic simulation of oligoelectrolyte multilayers growth. In W. E. Nagel, D. H. Kröner, & M. M. Resch (Eds.), High Performance Computing in Science and Engineering '15: Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2015 (pp. 215-228). Springer. https://doi.org/10.1007/978-3-319-24633-8_14

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abstract = "We simulate at the atomistic scale the layer-by-layer growth of a four layers thin film of poly(diallyl dimethyl ammonium chloride)/poly(styrene sulfonate sodium salt) oligomers adsorbed on a silica substrate. The simulation is intended to provide atomistic details on the structure of a swollen multilayer in solutions with different concentrations of added salt ions. The scale of the simulated system has been chosen to produce, at a minimum computing cost, a reasonable estimation of some selected mesoscopic structural parameters that are measurable with current experimental techniques.",

author = "S{\'a}nchez, \{Pedro A.\} and Jens Smiatek and Baofu Qiao and Marcello Sega and Christian Holm",

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doi = "10.1007/978-3-319-24633-8\_14",

language = "English",

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Atomistic simulation of oligoelectrolyte multilayers growth. / Sánchez, Pedro A.; Smiatek, Jens; Qiao, Baofu et al.
High Performance Computing in Science and Engineering '15: Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2015. ed. / Wolfgang E. Nagel; Dietmar H. Kröner; Michael M. Resch. Springer, 2016. p. 215-228.

Publications: Contribution to book › Chapter › Peer Reviewed

TY - CHAP

T1 - Atomistic simulation of oligoelectrolyte multilayers growth

AU - Sánchez, Pedro A.

AU - Smiatek, Jens

AU - Qiao, Baofu

AU - Sega, Marcello

AU - Holm, Christian

PY - 2016/2

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AB - We simulate at the atomistic scale the layer-by-layer growth of a four layers thin film of poly(diallyl dimethyl ammonium chloride)/poly(styrene sulfonate sodium salt) oligomers adsorbed on a silica substrate. The simulation is intended to provide atomistic details on the structure of a swollen multilayer in solutions with different concentrations of added salt ions. The scale of the simulated system has been chosen to produce, at a minimum computing cost, a reasonable estimation of some selected mesoscopic structural parameters that are measurable with current experimental techniques.

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BT - High Performance Computing in Science and Engineering '15

A2 - Nagel, Wolfgang E.

A2 - Kröner, Dietmar H.

A2 - Resch, Michael M.

PB - Springer

ER -

Atomistic simulation of oligoelectrolyte multilayers growth

Abstract

Austrian Fields of Science 2012

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