Classical molecular dynamics simulations at the interfaces of two (meth)acrylate polymers, poly(2-methoxyethylacrylate) (PMEA) and poly(methyl methacrylate) (PMMA), upon contact with water are performed to elucidate interfacial molecular structures from the interface-specific nonlinear spectroscopic point of view. PMEA has methoxy oxygen in the side chain, while PMMA does not have it, and its impacts on the interfacial structure are particularly focused on. The force fields of PMEA and PMMA used in the classical simulation are modeled so as to reproduce the radial distribution functions and the vibrational density of states calculated by ab initio molecular dynamics simulations, where a stronger hydrogen-bonding interaction between water and methoxy oxygen of PMEA than the conventional molecular modeling predicts is found. The imaginary part of the second order nonlinear susceptibility is theoretically calculated for these two interfaces, showing a definite difference between them. The origin of the spectral difference is discussed on the basis of the decomposition analysis of the spectra and the interfacial molecular structures.
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28 January 2019
Research Article|
January 30 2019
Molecular structure and vibrational spectra at water/poly(2-methoxyethylacrylate) and water/poly(methyl methacrylate) interfaces: A molecular dynamics simulation study Available to Purchase
Special Collection:
Nonlinear Spectroscopy and Interfacial Structure and Dynamics
Sho Kishinaka;
Sho Kishinaka
1
Department of Applied Chemistry, Graduate School of Science and Engineering, University of Toyama
, Toyama 930-8555, Japan
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Akihiro Morita
;
Akihiro Morita
2
Department of Chemistry, Graduate School of Science, Tohoku University
, Sendai 980-8578, Japan
and Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University
, Kyoto 615-8520, Japan
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Tatsuya Ishiyama
Tatsuya Ishiyama
a)
1
Department of Applied Chemistry, Graduate School of Science and Engineering, University of Toyama
, Toyama 930-8555, Japan
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Sho Kishinaka
1
Akihiro Morita
2
Tatsuya Ishiyama
1,a)
1
Department of Applied Chemistry, Graduate School of Science and Engineering, University of Toyama
, Toyama 930-8555, Japan
2
Department of Chemistry, Graduate School of Science, Tohoku University
, Sendai 980-8578, Japan
and Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University
, Kyoto 615-8520, Japan
a)
Electronic mail: [email protected]
Note: This article is part of the Special Topic “Nonlinear Spectroscopy and Interfacial Structure and Dynamics” in J. Chem. Phys.
J. Chem. Phys. 150, 044707 (2019)
Article history
Received:
October 22 2018
Accepted:
December 24 2018
Citation
Sho Kishinaka, Akihiro Morita, Tatsuya Ishiyama; Molecular structure and vibrational spectra at water/poly(2-methoxyethylacrylate) and water/poly(methyl methacrylate) interfaces: A molecular dynamics simulation study. J. Chem. Phys. 28 January 2019; 150 (4): 044707. https://doi.org/10.1063/1.5074144
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