普遍化的基于LJ流体的自扩散系数预测模型  

GENERALIZED PREDICTIVE SELF-DIFFUSION COEFFICIENT EQUATION BASED ON LENNARD-JONES FLUID

作　　者：朱宇[1] 周健[1] 陆小华[1] 王延儒[1] 时钧[1] 

机构地区：[1]南京工业大学化工学院,江苏南京210009

出　　处：《化工学报》2002年第7期765-768,共4页CIESC Journal

基　　金：江苏省自然科学基金 (No .BK9712 4);国家杰出青年科学基金 (No .2 992 5 616)资助项目

摘　　要：A new equation of self-diffusion coefficients for real fluids is proposed over wide temperature and density ranges.The new equation is derived from the molecular dynamics simulation data of LJ model fluid in literature,which could be applied to gas,liquid and supercritical fluid (0≤ ρ * ≤1.0,0.8≤ T *≤4.0) with AAD 4.95% .With a generalized expression for the LJ parameters of pure real fluids according to the corresponding state principle and critical properties,the proposed equation is extended to pure real substances with the prediction accuracy 18.83%.Correlated LJ parameters are also used for comparison and the total AAD is 3.43% for 19 pure substances and 1299 data points.The new self-diffusion equation could be used in process design and development.A new equation of self-diffusion coefficients for real fluids is proposed over wide temperature and density ranges.The new equation is derived from the molecular dynamics simulation data of LJ model fluid in literature,which could be applied to gas,liquid and supercritical fluid (0≤ ρ * ≤1.0,0.8≤ T *≤4.0) with AAD 4.95% .With a generalized expression for the LJ parameters of pure real fluids according to the corresponding state principle and critical properties,the proposed equation is extended to pure real substances with the prediction accuracy 18.83%.Correlated LJ parameters are also used for comparison and the total AAD is 3.43% for 19 pure substances and 1299 data points.The new self-diffusion equation could be used in process design and development.

关 键 词：预测模型 自扩散系数 Lennard-Jones流体 分子动力学 扩散方程 普遍化分子参数 

分 类 号：TQ021.4[化学工程]