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Citation: Liang Shi-Qiang, Zhang Bing-Jian, Lu Ying-Hong, Hu Wen-Xuan, Jin Zhi-Jun. New Perturbation Theory Model for Chainlike Molecule Fluid and the Predicted Heat Capacity[J]. Acta Physico-Chimica Sinica, ;2001, 17(05): 416-421. doi: 10.3866/PKU.WHXB20010508 shu

New Perturbation Theory Model for Chainlike Molecule Fluid and the Predicted Heat Capacity

1.
Department of Chemistry,Zhejiang University,Hangzhou　310027;Department of Earth Sciences,Nanjing University,Nanjing　210093;Basin and Reservoir Research Center,China Petroleum University,Beijing　102200

Received Date: 21 September 2000
Available Online: 15 May 2001

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.
- Chain-like molecule;Square-well potential;Perturbation theory;　Thermodynamic property;Monte Carlo simulation
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