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Thermodynamic properties of interacting like-rod chains: entropic sampling simulations
Chemical Physics ( IF 2.3 ) Pub Date : 2018-10-12 , DOI: 10.1016/j.chemphys.2018.10.002
Lucas S. Ferreira , Álvaro A. Caparica , Lucas N. Jorge , Minos A. Neto

In this work we apply the transfer matrix method to obtain exact solutions for a rod-like interacting unidimensional system and carry out entropic simulations to obtain the same results. A joint density of states is adopted, such that it depends not only of the energy, but also of the total number of dimers and the number of interactions between interacting dimers. We estimate the density of dimers and vacancies, along with the number of interacting links per site, and compare with the exact results. The concordance is excellent.



中文翻译:

相互作用的类似杆链的热力学性质:熵采样模拟

在这项工作中,我们应用传递矩阵方法来获得杆状相互作用一维系统的精确解,并进行熵仿真以获得相同的结果。采用状态的联合密度,使得其不仅取决于能量,而且取决于二聚体的总数以及相互作用的二聚体之间的相互作用的数目。我们估计二聚体和空位的密度,以及每个站点的相互作用链接的数量,并与确切结果进行比较。一致性非常好。

更新日期:2018-10-12
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