A non-additive repulsive contribution in an equation of state: The development for homonuclear square well chains equation of state validated against Monte Carlo simulation
Overview & Synopsis
This work consists of the adaptation of a non-additive hard sphere theory inspired by Malakhov and Volkov, Polym. Sci. Ser. A. 2007;49(6):745-756 to a square-well chain. Using the thermodynamic perturbation theory, an additional term is proposed that describes the effect of perturbing the chain of square well spheres by a non-additive parameter. In order to validate this development, NPT Monte Carlo simulations of thermodynamic and structural properties of the non-additive square well (NASW) for a pure chain and a binary mixture of chains are performed. Good agreements are observed between the compressibility factor originating from the theory and those from molecular simulations.
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hal.science)
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Document Information
| Document Title | A non-additive repulsive contribution in an equation of state: The development for homonuclear square well chains equation of state validated against Monte Carlo simulation |
|---|---|
| Author / Organization | Thi-Kim-Hoang Trinh, Jean-Philippe Passarello, Jean-Charles de Hemptinne, Rafael Lugo, Véronique Lachet |
| Subject & Discipline | Multidisciplinary Academic Open Research |
| Categories | Science & Mathematics |
| Publication Year | 2016 |
| License / Rights | Open Access / Creative Commons |
| Resource Verification | Listed PDF (Verification Pending) |
| Original Host Website |
HAL Open Science
(hal.science)
|
| File Format | application/pdf (Portable Document Format) |
| Language | EN |
| Catalog ID | DOC-245714 |
| Original Source Link | Visit Source Page on hal.science » |