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Study on the Equation of State for Square-Well Chain Fluids

机译:方井链流体的状态方程研究

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An equation of state for homonuclear chain molecules is formulated on the basis of thermodynamic perturbation theory of Wertheim. It yields a very accurate prediction of the compressibility factor of different chain molecules including square-well monomers and square-well dimers as well as flexible chains with up to 15 bonds in a molecule. A large number of molecular simulation results are used to test our equation. Good agreement between the calculated and the computer simulation data can be obtained from our equation.
机译:基于Wertheim的热力学扰动理论,建立了同核链分子的状态方程。它可以非常准确地预测包括方孔单体和方孔二聚体在内的不同链分子以及分子中具有多达15个键的柔性链的可压缩因子。大量的分子模拟结果被用来检验我们的方程。可以从我们的方程中获得计算结果与计算机仿真数据之间的良好一致性。

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