2023 Fiscal Year Final Research Report
Development of simulation method about swelling soft structure by intercalation
| Project/Area Number |
21K14705
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| Research Category |
Grant-in-Aid for Early-Career Scientists
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| Allocation Type | Multi-year Fund |
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| Review Section |
Basic Section 36010:Inorganic compounds and inorganic materials chemistry-related
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| Research Institution | Kogakuin University |
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Principal Investigator |
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| Project Period (FY) |
2021-04-01 – 2024-03-31
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| Keywords | 分子動力学法 / 層状粘土鉱物 / 有機粘土 / 吸着 / 低次元材料 |
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| Outline of Final Research Achievements |
By molecular dynamics simulation and Monte Carlo method, method for modeling of water-immersed organoclay was developed. The water content was first estimated from the corresponding thermogravimetry data. However, a novel method for the estimation was developed by analyzing the intercalated water thermodynamically. The water content estimated by our analysis was well consistent with the corresponding experimental value.
The adsorption site was discussed based on the nanostructure and diffusivity of the adsorbate, and it was found that the site was dependent on the organocation, especially its length of the alkyl chain. The adsorption selectivity observed experimentally was reproduced by solvation free energy analysis.
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| Free Research Field |
計算化学
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| Academic Significance and Societal Importance of the Research Achievements |
本研究では実験はまったく行わずに計算化学（分子シミュレーション）によって研究を遂行した．これによって，実験では解明不可能なナノ構造や，層間における分子の物性などを詳細に明らかにすることができた．また，含水率と吸着選択性については，実験結果を再現する計算化学的手法を開発した．特に有機粘土の含水率については，XRDを用いた測定が数例報告されているのみで，任意の種類の有機粘土についてその値がデータベースのように整理されているわけではないため，シミュレーションの実行時に大きな障壁となっていた．本研究ではこれらの問題を解決しており，実験をしなくても物性を予測することが可能となった．
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