2/18 [IGER Seminar] Computational Studies of Aqueous and Ionic Liquids Interfaces

■ 講演者名
Liem X. Dang教授
■ 所属
PNNL(米国)
■ 紹介
2月18日(月)16時から、PNNL(米国)のLiem X. Dang教授をお招きして、「卓越した大学院拠点形成支援補助金」講演会を開催いたします。 Dang先生は、最近注目を集めて いるイオン液体のMDシミュレーションの分野において、世界を先導しておられる 著名な先生です。
皆様お誘いあわせの上、ご参加お待ちしております。

[Abstract]
We carried out a systematic study of ions distribution in solution and at the aqueous interface. We demonstrated that the computed interfacial properties are sensitive to the ion-ion interactions. The simulation, in which the computed ion-ion pmf has no contact ion-pair, quantitatively captured the experimental X-ray results of the aqueous salt interface. The results clearly demonstrated that the number density of anions is enhanced at the interface as compared to the bulk phase. We developed a dynamical, molecular-scale picture of the gas dissolution and interfacial processes in RTILs using molecular simulations. These simulations can provide the free energies associated with transporting a gas solute across various RTIL interfaces and physical insights into the interfacial properties and transport molecular mechanism of gas sorption processes. We also show the significant impact of ionic-liquid chemical structures on the gas sorption process, and we discuss their influence on the H2O transport mechanism. Our works also show that anion type, in addition to affecting the free energy of solvation into RTILs, should also significantly influence the uptake mechanism.
■ ポスター
ポスターファイル(PDF)
■ 日時
2013年2月18日(月) 時間 16:00〜17:00
■ 会場
野依記念物質科学研究館2階 ケミストリーギャラリー
■ 連絡先
大内幸雄 Tel:052-789-2485

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