two equations for the calculation of surface tension of pure liquids are derived based on statistical thermodyanics by expressing the intermolecular potential as lennard-Jones pair potential.This method is simple,accu...two equations for the calculation of surface tension of pure liquids are derived based on statistical thermodyanics by expressing the intermolecular potential as lennard-Jones pair potential.This method is simple,accurate and easy to use.The calculation results for the 22 pure liquids show that these equations are superior to the empirical forula and other theoretical equations.The average relative deviations for these two equations are within 5% and 1.5% respectively.展开更多
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 literatur...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.展开更多
文摘two equations for the calculation of surface tension of pure liquids are derived based on statistical thermodyanics by expressing the intermolecular potential as lennard-Jones pair potential.This method is simple,accurate and easy to use.The calculation results for the 22 pure liquids show that these equations are superior to the empirical forula and other theoretical equations.The average relative deviations for these two equations are within 5% and 1.5% respectively.
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
文摘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.
