改进SAFT方程用于链状分子流体PVT性质的计算.pdfVIP

17 1 Vol! 17 , No! 1 2000 1 2 8 Co mpu ers and Applied Chem si ry J anuar y, 1999 SAFT PVT 冯嵬 温浩 ( 100080) : Chiew , SAFT P V T , SA FT , , , : , , P VT : O 622 Calculation of Pvt Behaviors for Fluids Containing ChainLike Molecules Using Modified Saft Equation of State FENG Wei WEN Hao (Laboratory of Comp uter Chemistry , I nstitute of Chemical Metallurgy , Chinese A cademy of Sciences, Beijing 100080) Abstract A modif ica ion on SA FT equa ion of s a e is proposed, in w hich he Chiew s hardspherechain equa ion of s a e is applied f or improving he descrip ion of in ermolecular repulsion. Calcula ions on he PV T behaviors of alkan es, cy cloalkanes, aroma ics, ke ones, halohy drocarbons and poly mers are perf ormed. M ore accura e calcula ions of P VT behavior can be appeared w i h he modif ied SA FT equa ion of s a e , accompany ing w i h he low er sensi ivi y on he ini ial values. T he regulari y of he parame ers show s he po en ial of predic ion on phase equilibrium f or polymer solu ion by he modified SA FT equa ion of s a e. Key words Equa ion of s a e , Hardspherechain, P VT behavior [ 1] , F lory , , , ,