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ժҪ ��÷��Ӷ��ѧ(MD)ģ��ķ��Խ��ٽ�ͳ��ٽ�(T=503.2~683.2 K,p=23 MPa)��±��ӡ��ˮ��ϵ��о��ģ�ⷢ��о��,�¶ȵı仯��ϵ΢�۽ṹӰ��ܴ�;��ӷ��Χ��۵�ˮ��¶��߶��,��¶ȴﵽ600 Kʱ��ʼ��;��ٽ��,��ӷ��Ӻ�ˮ��֮��ǳ�ǿ��о�Ϊ��ӵĳ��ٽ�ˮ��ҵ��Ӧ��ṩ�˷��ˮƽ�Ľ��,��Ϊ��Ӧ��ѧģ��ṩ��ݡ�

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�ؼ���� ΢�۽ṹ ��ٽ�ˮ ��Ӷ��ѧģ��

Abstract�� Supercritical water oxidation(SCWO) is a new technique for waste treatment.Some toxic organic materials can be oxidized rapidly into H_2O,CO_2,N_2 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.Microstructures 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 C_6H_5OH-H_2O;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.

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Received 2007-05-15; published 2007-05-15

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��Ӣ��;��;��;.��¸�ѹ�±��ˮ��Һ�ķ��Ӷ��ѧģ��[J]. ��ѧ��ҵ�빤��, 2007,24(3): 222-225

YU Ying-zhe,DONG Xiu-qin,ZHANG Min-hua.Molecular Dynamics Simulation of Phenol Solutions at High Temperatures and High Pressure[J]. Chemcial Industry and Engineering, 2007,24(3): 222-225

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