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Chapter 6
Summary and future work
In this thesis, the theoretical and experimental studies of liquid structure
using soft x-rays are presented. First, experimental soft x-ray spectra of
oxalic acid, the simplest dicarboxylic acid, in aqueous solution were
theoretically reproduced. The spectra of reflect properties that are not present
in the monocarboxylic acetic acid, indicating that it can be adapted for use
in more complex molecules. Soft x-ray experiments require a high intensity
light source, which limits the number of places where such experiments can
be conducted. Therefore, it is expected to obtain information via soft x-rays
without experiments by using chemical informatics (CI), which has attracted
attention in recent years. However, in order to perform CI, information on
the emission from basic functional groups is necessary, but this information
is still lacking. By using this technique for other simple molecules, we obtain
information on the electronic state and the structure of molecules in liquids.
Soft x-ray spectroscopy has been considered an important tool for
advancing the analysis of the structure of liquids, but the interpretation of its
spectra has long been divided. In this thesis, by combining experiments and
theoretical calculations in liquid ethanol and water, we showed that the
hydrogen bonding structure has a significant effect on the spectrum. It was
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also shown that the h-bonding structure has a significant effect on the
relaxation dynamics after excitation. We analyzed h-bonding in a single
component, but in many cases, liquids are mixed with other substances and
interact with them. In the future, we will work on the analysis of hydrogen
bonding in mixtures.
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Acknowledgments
The present works were carried out at Department of Chemistry, Graduate
School of Science, Hiroshima University, under the supervision of Professors
Osamu Takahashi. The synchrotron radiation experiments were performed on
the BL17SU and BL07SUL at SPring-8. We would like to thank the Research
Center for Computational Science, Okazaki, Japan for use of their Fujitsu
PRIMERGY system, and the Research Institute for Information Technology
at Kyushu University, Fukuoka, Japan for use of their HITACHI HA8000-tc
system.
First of all, I would like to express my deep gratitude to Professor Takahashi
for his dedicated instructions for as long as 5 years. I am also deeply grateful
to the professors who guided me at Department of Chemistry, and School of
Integrated Arts and Sciences, Hiroshima University. Especially, I am deeply
grateful to Professor Akihiko Toda, who is the supervision in undergraduate
school.
The authors would also like to thank Dr. Takashi Tokushima at Lund
University, Professor Yoshihisa Harada at Tokyo University, Dr. Kosuke
Yamazoe at ISSP, Dr. Jun Miyawaki at QST, Professor Yuka Horikawa at
Yamaguchi University and Dr. Masaki Oura at RIKEN for experimental
measurements, Professor Lars Pettersson for theoretical advises. I would like
to thank the people who have supported my research. Especially, I would like
to thank the members of the laboratory of structural physical chemistry, in
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Japanese, kouzoubutsurikagaku, Professor Takayuki Ebata, Professor Yoshiya
Inokuchi, Professor Satoru Muramatsu, Taiga Suenaga, Takashi Koga,
Nozomu Futamata, Kento Akihiro, Shotaro Yamaguchi, Kyoko Ito, Takuma
Ohnishi, Shin-nosuke Kinoshita, and Motoki Kida.
Finally, I sincerely thank my friends and family, who are always my spiritual
supports.
Ryosuke Yamamura
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