高温高压下苯酚水溶液的分子动力学模拟

Molecular Dynamics Simulation of Phenol Solutions at High Temperatures and High Pressure

采用分子动力学（MD）模拟的方法对近临界和超临界（T=503．2～683．2K，p=23MPa）条件下苯酚、空气和水体系进行了研究。模拟发现在所研究条件下，温度的变化对体系微观结构影响很大；苯酚分子周围集聚的水分子数随温度升高而升高，当温度达到600K时开始波动；超临界条件下，苯酚分子和水分子之间作用力非常强。本研究为苯酚的超临界水氧化工业的应用情形提供了分子水平的解释，并为建立相应的热力学模型提供依据。

Supereritical water oxidation （SCWO） is a new technique for waste treatment. Some toxic organic materials can be oxidized rapidly into H2 O, CO2, N2 and other nontoxic inorganic materials. Phenol is a typical material oxidized by SCWO. The experimental data about phenol in supercritical water are difficult to be obtained. Microstruetures of phenol solutions with air under supercritical and near critical conition （ T = 503.2-683.2 K,p =23 MPa） have been investigated by molecular dynamics simulation. The results show that the change of temperature has great effect on the radial distribution function of C6 H5 OH-H2 O; the number of water molecules clustering around the phenol molecule increases with temperature and begins to fluctuate when the temperature reaches 600 K; the interactional force is strong between the water molecules and the phenol molecule. The simulation results can provide valuable information to guide the practical operation, and these are valuable information for further establishment of molecular thermodynamic models.