有机小分子溶液的红外吸收光谱的分子动力学模拟

Molecular Dynamics Simulation of Infrared Absorption Spectrum of Small Organic Molecular Liquids

在AMOEBA极化力场下对水、甲醇和乙醇溶液的红外吸收光谱进行了分子动力学模拟,与传统力场的计算结果相比,更好地符合了实验结果。这主要由于考虑了电多极矩效应和诱导偶极矩效应,AMOEBA力场对静电相互作用进行精确的描述,进而较好地模拟了化学键的弯曲振动和伸缩振动。

The aim of this paper is to study the infrared spectrum of water, methanol and ethanol liquids by molecular dynamics simulations. Compared with the results by the simulations based on the traditional force fields, the results from the simulations with the AMOEBA polarizable force field are more in line with the experiment results. The critical reason is that AMOEBA force field describes the electrostatic interaction much better than others force fields due to the electric multipole effects and the induced dipole effect considered in the field, and makes the bend vibration and the stretch vibration of molecular bonds more accurately determined in the simulation.