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Citation: ZHOU Ai-Song, ZHOU Li-Chuan, LI Shen-Min. Mixed Quantum-Classical Dynamics Method Study of the Vibrational Frequency Shift of I₂ in the Water Pool of Reverse Micelles[J]. Acta Physico-Chimica Sinica, ;2009, 25(08): 1572-1580. doi: 10.3866/PKU.WHXB20090747 shu

Mixed Quantum-Classical Dynamics Method Study of the Vibrational Frequency Shift of I₂ in the Water Pool of Reverse Micelles

1.
Key Laboratory of Bio-organic Chemistry of Liaoning Province, Dalian University, Dalian 116622, Liaoning Province, P. R. China

Received Date: 10 March 2009
Available Online: 22 May 2009

A new approach to rapidly obtain a stable topological structure of a reverse micelle was investigated using a mathematical method combined with a Monte Carlo simulation. The vibrational frequency shift and the spectral distribution of I2, which was confined in a water pool of two different sizes in reverse micelles (RMs), were calculated by mixed quantum-classical molecular dynamics simulations. Results indicate that the vibrational frequency is blue-shifted for both RMs studied compared to the vibrational frequency for I2 in bulk water. This difference is not obviously related to RM size. By analysis of the interactions of I2 with its surroundings, the instantaneous frequency shift of I2 may consist of contributions from the water pool, the surfactant, and the organic solvent while the data provide detailed mechanistic information. The induced contribution and spatial distribution of water molecules confined in the water pool suggest that the induced frequency shift of I2 mainly originates from the first solvation layer, which is composed of contributions from 4 blue-shifted and 2 red-shifted water molecules.
- Vibrational frequency shift,
- Mixed quantum-classical molecular dynamics,
- Reverse micelle,
- Confined water pool,
- Spectrum distribution
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Mixed Quantum-Classical Dynamics Method Study of the Vibrational Frequency Shift of I2 in the Water Pool of Reverse Micelles

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通讯作者: 陈斌, bchen63@163.com

Mixed Quantum-Classical Dynamics Method Study of the Vibrational Frequency Shift of I₂ in the Water Pool of Reverse Micelles