TY - GEN
T1 - Ionomer dispersion in dilute solution studied by coarse-grained molecular dynamics
AU - Mabuchi, Takuya
AU - Tokumasu, Takashi
N1 - Funding Information:
This work was supported by the New Energy and Industrial Technology Development Organization (NEDO) of Japan and the Japan Society for the Promotion of Science (JSPS) KAKENHI Grant Number JP17K14600. It was performed, in part, using the supercomputer of the Institute of Fluid Science (IFS) of Tohoku University.
Publisher Copyright:
© 2020 Author(s).
PY - 2020/9/3
Y1 - 2020/9/3
N2 - Ionomer aggregations in a mixture of 1-propanol (NPA) and water have been investigated using coarse-grained molecular dynamics simulations. To perform simulations of larger systems and longer time spans compared with atomistic simulations, the reduced spatial resolution of the bead representation based on the relative free energy difference was used as a coarse-grained model. The dependence of NPA content on the ionomer structures was studied by systematically changing the NPA content in the system. The self-assembly behavior of ionomers into cylindrical bundle-like aggregates was observed for all NPA content solutions, which are in good agreement with the experimental scattering measurements.
AB - Ionomer aggregations in a mixture of 1-propanol (NPA) and water have been investigated using coarse-grained molecular dynamics simulations. To perform simulations of larger systems and longer time spans compared with atomistic simulations, the reduced spatial resolution of the bead representation based on the relative free energy difference was used as a coarse-grained model. The dependence of NPA content on the ionomer structures was studied by systematically changing the NPA content in the system. The self-assembly behavior of ionomers into cylindrical bundle-like aggregates was observed for all NPA content solutions, which are in good agreement with the experimental scattering measurements.
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U2 - 10.1063/5.0013592
DO - 10.1063/5.0013592
M3 - Conference contribution
AN - SCOPUS:85092035083
T3 - AIP Conference Proceedings
BT - 4th International Tropical Renewable Energy Conference, i-TREC 2019
A2 - Kusrini, Eny
A2 - Nugraha, I. Gde Dharma
PB - American Institute of Physics Inc.
T2 - 4th International Tropical Renewable Energy Conference 2019, i-TREC 2019
Y2 - 14 August 2019 through 16 August 2019
ER -