CAJ | 학술논문

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.
재 AMOEBA 겁화력장하대수、갑순화을순용액적홍외흡수광보진행료분자동역학모의,여전통력장적계산결과상비,경호지부합료실험결과.저주요유우고필료전다겁구효응화유도우겁구효응, AMOEBA력장대정전상호작용진행정학적묘술,진이교호지모의료화학건적만곡진동화신축진동.
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.