2019 Fiscal Year Final Research Report
Study of molecular structure and dynamics at water interfaces, and its application to study of biomembrane
| Project/Area Number |
16H04095
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | University of Toyama |
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Principal Investigator |
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| Project Period (FY) |
2016-04-01 – 2020-03-31
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| Keywords | 水界面 / 水素結合 / 分子動力学シミュレーション / 和周波発生分光法 / 脂質膜 |
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| Outline of Final Research Achievements |
The molecular structure and hydrogen bonding (H-bonding) network at the water and the ice surfaces and interfaces attract broad interest in many fields of science because of its physical, chemical, and biological relevance. Vibrational sum frequency generation (VSFG) spectroscopy has become a very powerful probe to enable discussion of the detailed interfacial structures involved in monolayer sensitivity. The molecular dynamics (MD) computer simulation technique combined with direct calculation of VSFG spectra is now a powerful tool for the interpretation of the measured spectra. In this study, we mainly elucidate i) the detailed structure of ice surface in a wide range of temperature from 100 K to 270 K, and ii) the molecular structure at two representative zwitterionic biomembrane/water interfaces such as phosphatidylcholine/water and phosphatidylethanolamine/water by MD simulation combined with VSFG calculation.
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| Free Research Field |
界面分子科学
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| Academic Significance and Societal Importance of the Research Achievements |
氷表面の分子構造の解明は，大気科学分野の研究と深いつながりがある。例えば，オゾンホール形成に関わる大気反応過程は，大気中のエアロゾル粒子表面で生じる不均質反応過程であることが分かってきたが，その詳細についてはまだ分かっていないことが多い。それは，エアロゾル表面の分子構造が良く分かっていない事も原因のひとつである。成層圏温度は水の融点以下の温度であるため，氷表面の分子構造の詳細を解明することが環境問題に関わる大気反応過程の理解への鍵となる。さらに，生体膜界面の分子構造の解明は，私達の体内で起こる化学反応過程を理解する上で重要となる。本研究成果は，これらの問題の基礎的知見を与えるものである。
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