物理化学学报2001，Vol.17Issue(5)：416-421,6.
链状分子状态方程的推导及热容的推算
New Perturbation Theory Model for Chain like Molecule Fluid and the Predicted Heat Capacity
梁世强 1张秉坚 1路映红 1胡文暄 2金之钧3
作者信息
- 1. 浙江大学化学系 ,
- 2. 南京大学地球科学系 ,
- 3. 石油大学盆地与油藏研究中心 ,
- 折叠
摘要
Abstract
A model for the freely jointed square well chain fluid is developed based on the thermodynamic perturbation theory of Barker Henderson,Zhang and Wertheim.The analytic representations of square well monomer by Zhang are extended to obtain a series of representations for thermodynamic properties of square well chain fluids using the incorporating structural information for square well monomer of Wertheim's TPT1 model.The same work has been done using incorporating structural information for the diatomic square well fluid of TPT D model.The calculated results of compressibility factor,residual internal energy and constant volume heat capacity of 4 mer,8 mer and 16 mer chain fluids are tested against the MC results and a careful comparison between the model from TPT1 and that from TPT D has been made.The former agree with MC results much better than the later,especially for internal energy.To obtain the constant volume heat capacity,NVT MC simulations have been performed.关键词
链分子/方阱势/微扰理论/热力学性质/MC模拟分类
化学化工引用本文复制引用
梁世强,张秉坚,路映红,胡文暄,金之钧..链状分子状态方程的推导及热容的推算[J].物理化学学报,2001,17(5):416-421,6.
