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Citation: MAO Rong-Rong, LV Yang, ZHOU Li-Chuan, LI Qin-Ning, LI Shen-Min. Molecular Dynamics Simulation of the Vibrational Energy Relaxation of I₂ in Nano-confined Ar n Solution[J]. Acta Physico-Chimica Sinica, ;2008, 24(08): 1451-1458. doi: 10.3866/PKU.WHXB20080821 shu

Molecular Dynamics Simulation of the Vibrational Energy Relaxation of I₂ in Nano-confined Ar n Solution

1.
Liaoning Key Laboratory of Bioorganic Chemistry, Dalian University, Dalian 116622, Liaoning Province, P. R. China

Received Date: 26 February 2008
Available Online: 18 June 2008

The vibrational energy transfer of I2 in ar n solution confined in a nano-spherical cavity has been simulated by the equilibriummolecular dynamics (EMD) approach. The solute vibrational energy relaxation time T1, as a function of the radius of the spherical cavity and the solvent density, is calculated and discussed. According to the analysis of intermolecular interactions at atomic and molecular level, the reason of T1 increasing with the cavity radius decreasing is explored. The results showed that the geometry confinement and surface effect played an important role in the solvent distribution, which would influence the vibrational relaxation significantly. In addition, the simulations of bulk system indicated the values of T1 obtained by EMD and non-equilibrium molecular dynamics (NEMD)
were in od agreement for I2/Ar system.
- Nano-confined solution; Equilibriummolecular dynamics; Vibrational energy relaxation time; Radial density distribution; Non-equilibriummolecular dynamics
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Molecular Dynamics Simulation of the Vibrational Energy Relaxation of I2 in Nano-confined Ar n Solution

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通讯作者: 陈斌, bchen63@163.com

Molecular Dynamics Simulation of the Vibrational Energy Relaxation of I₂ in Nano-confined Ar n Solution