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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%。
In this study, molecular dynamics method was used to simulate the association of acetic acid in a saturated gas phase. The simulated temperature range was 303.15 K ~ 443.15 K. Through the structural analysis of the radial distribution function of saturated acetic acid gas phase, it can be seen that the association of acetic acid in the gas phase is obvious at low temperature. With the increase of temperature, the hydrogen bond is destroyed and the association of acetic acid is gradually weakened. In the gas phase, acetic acid exists mainly in the form of dimer. Through the analysis of simulation results, the proportion and distribution of different dimer configurations of acetic acid in saturated gas phase under different state points are obtained. As a result, it was found that in the simulated temperature range, acetic acid dimer mainly exists in the gas phase in four configurations in which the ratio of the cyclic hydrogenated dimer of two hydrogen bonds formed by carbonyl oxygen and hydroxyl hydrogen in the gas phase The largest, about 40% to 60%.