CAJ | 학술논문

本研究采用分子动力学的方法对醋酸在饱和气相中的缔合进行模拟，模拟的温度范围为303.15 K~443.15 K。通过对饱和醋酸气相的径向分布函数进行结构分析可以知道，低温下醋酸在气相中的缔合较为明显；随着温度的升高，氢键遭到破坏，醋酸的缔合逐渐减弱。在气相中醋酸多以二聚体的形式存在，通过对模拟结果的分析，得到不同状态点下醋酸在饱和气相中不同二聚体构型的比例及其分布。结果发现在模拟的温度区间范围内，醋酸二聚体主要以4种构型存在于气相，其中以羰基氧和羟基氢所形成的2个氢键的环状醋酸二聚体在气相中的比例最大，约40%~60%。
본연구채용분자동역학적방법대작산재포화기상중적체합진행모의，모의적온도범위위303.15 K~443.15 K。통과대포화작산기상적경향분포함수진행결구분석가이지도，저온하작산재기상중적체합교위명현；수착온도적승고，경건조도파배，작산적체합축점감약。재기상중작산다이이취체적형식존재，통과대모의결과적분석，득도불동상태점하작산재포화기상중불동이취체구형적비례급기분포。결과발현재모의적온도구간범위내，작산이취체주요이4충구형존재우기상，기중이탄기양화간기경소형성적2개경건적배상작산이취체재기상중적비례최대，약40%~60%。
The association of acetic acid in saturated vapor phase was studied by the method of molecular dynamics simulation, the temperature ranging from 303.15 K to 443.15 K. Through the analysis of the radial distribution function of acetic acid saturation gas phase, we could know the association of acetic acid in the gas phase was relatively apparent at low temperature; as the temperature increased, hydrogen bond was destroyed, the associating of acetic acid gradually weakened. The dimers were the mainly form in the acetic acid gas phase, and through the analysis of the simulation results, we could also get the different proportion of dimer configuration and distribution at different state point the acetic acid in saturated gas phase. The results showed that acetic acid dimer mainly formed four configurations in gas phase at the simulated temperature situation. Among them the acetic acid dime structure , which was formed by the two hydrogen bonding ring of dimer with carbonyl oxygen and hydroxyl hydrogen in gas phase, occypied most, about 40%~50%.