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首页> 外文期刊>The Journal of Chemical Physics >A numerical test of a high-penetrability approximation for the one-dimensional penetrable-square-well model
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A numerical test of a high-penetrability approximation for the one-dimensional penetrable-square-well model

机译:一维可穿透方阱模型的高渗透性近似数值试验

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The one-dimensional penetrable-square-well fluid is studied using both analytical tools and specialized Monte Carlo simulations. The model consists of a penetrable core characterized by a finite repulsive energy combined with a short-range attractive well. This is a many-body one-dimensional problem, lacking an exact analytical solution, for which the usual van Hove theorem on the absence of phase transition does not apply. We determine a high-penetrability approximation complementing a similar low-penetrability approximation presented in previous work. This is shown to be equivalent to the usual Debye-Hückel theory for simple charged fluids for which the virial and energy routes are identical. The internal thermodynamic consistency with the compressibility route and the validity of the approximation in describing the radial distribution function is assessed by a comparison against numerical simulations. The Fisher-Widom line separating the oscillatory and monotonic large-distance behaviors of the radial distribution function is computed within the high-penetrability approximation and compared with the opposite regime, thus providing a strong indication of the location of the line in all possible regimes. The high-penetrability approximation predicts the existence of a critical point and a spinodal line, but this occurs outside the applicability domain of the theory. We investigate the possibility of a fluid-fluid transition by the Gibbs ensemble Monte Carlo techniques, not finding any evidence of such a transition. Additional analytical arguments are given to support this claim. Finally, we find a clustering transition when Ruelle's stability criterion is not fulfilled. The consequences of these findings on the three-dimensional phase diagrams are also discussed.
机译:使用分析工具和专门的蒙特卡洛模拟研究一维可渗透方井流体。该模型由可渗透的岩心组成,该岩心的特征在于有限的排斥能量和短距离引力井。这是一个多主体的一维问题,缺少精确的解析解,因此对于不存在相变的常规van Hove定理不适用。我们确定了高渗透率近似值,以补充先前工作中提出的类似的低渗透率近似值。这显示出与简单的带电荷流体的Debye-Hückel理论是等价的,对于这种简单带电荷的流体,其能量路径和能量路径相同。通过与数值模拟的比较,评估了内部热力学与可压缩性路线的一致性以及在描述径向分布函数时近似方法的有效性。在高渗透率近似范围内计算将径向分布函数的振荡和单调大距离行为分开的费舍尔-维多姆线,并将其与相反的状态进行比较,从而在所有可能的状态中有力地表明了该线的位置。高渗透率近似值预测了临界点和旋节线的存在,但这发生在理论的适用范围之外。我们研究了通过吉布斯合奏蒙特卡洛技术进行流体-流体转变的可能性,但没有找到这种转变的任何证据。给出了其他分析论据以支持这一主张。最后,当不满足Ruelle的稳定性标准时,我们发现了一个聚类转换。还讨论了这些发现对三维相图的影响。

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