切向双原子流体的热力学一致性参考相互作用位模型理论
Thermodynamically consistent Reference Interaction Site Model theory of the tangent diatomic fluid
摘要：
在参考相互作用位点模型（RISM）理论的框架下，结合改进的超网链封闭，研究了正切双原子流体的热力学和结构性质.详细描述了该理论内部热力学一致性的实施。我们得到的结果几乎定量同意可用或新生成的模拟数据。我们设想的可能性，以延长一致的RISM形式主义的通用，更现实的分子流体。
英文摘要：
Thermodynamic and structural properties of the tangent diatomic fluid are studied in the framework provided by the Reference Interaction Site Model (RISM) theory, coupled with a Modified Hypernetted Chain closure. The enforcement of the internal thermodynamic consistency of the theory is described in detail. The results we obtain almost quantitatively agree with available or newly generated simulation data. We envisage the possibility to extend the consistent RISM formalism to generic, more realistic molecular fluids.
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