Mi Jianguo, Tang Yiping, Zhong Chongli
Department of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, China.
J Chem Phys. 2008 Feb 7;128(5):054503. doi: 10.1063/1.2828720.
On the basis of the first-order mean spherical approximation (FMSA) theory the behavior of Sutherland fluids with a number of parameters (gamma=3.1-36) is investigated. The investigation includes its modification by the simplified exponent approximation, renormalization group (RG) transformation, and density functional theory (DFT). For long-range parameters, the original FMSA is found sufficiently good to describe the global phase behavior, including inside the critical region. For short-range parameters, the modified FMSA by the simplified exponent approximation outside the critical region and RG transform inside the critical region are applied. For extremely short-range forces, the success is achieved by its combination with the DFT. This work gives a general sense about the capability of a theory for different ranges of potential, as well as for different thermodynamic states.
基于一阶平均球近似(FMSA)理论,研究了具有多个参数(γ = 3.1 - 36)的萨瑟兰流体的行为。研究内容包括通过简化指数近似、重整化群(RG)变换和密度泛函理论(DFT)对其进行修正。对于长程参数,发现原始的FMSA足以描述全局相行为,包括临界区域内的情况。对于短程参数,在临界区域外采用简化指数近似修正的FMSA,在临界区域内采用RG变换。对于极短程力,通过将其与DFT相结合取得了成功。这项工作给出了一种理论对于不同势能范围以及不同热力学状态的能力的总体认识。