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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Sphere Encapsulated Monte Carlo: Obtaining Minimum Energy Configurations of Large Aromatic Systems
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Sphere Encapsulated Monte Carlo: Obtaining Minimum Energy Configurations of Large Aromatic Systems

机译：球体封装的蒙特卡罗：获得大型芳香系统的最小能量配置

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摘要

We introduce a simple global optimization approach that is able to find minimum energy configurations of clusters containing aromatic molecules. The translational and rotational perturbations required in Monte Carlo-based methods often lead to unrealistic configurations within which two or more molecular rings intersect, causing many of the computational steps to be rejected and the optimization process to be inefficient. Here we develop a modification of the basin-hopping global optimization procedure tailored to tackle problems with intersecting molecular rings. Termed the Sphere Encapsulated Monte Carlo (SEMC) method, this method introduces sphere-based rearrangement and minimization steps at each iteration, and its performance is shown through the exploration of potential energy landscapes of polycyclic aromatic hydrocarbon (PAH) clusters, systems of interest in combustion and astrophysics research. The SEMC method provides clusters that are accurate to 5% mean difference of the minimum energy at a 10-fold speed up compared to previous work using advanced molecular dynamics simulations. Importantly, the SEMC method captures key structural characteristics and molecular size partitioning trends as measured by the molecular radial distances and coordination numbers. The advantages of the SEMC method are further highlighted in its application to previously unstudied heterogeneous PAH dusters.
机译：我们介绍了一种简单的全局优化方法，能够找到包含芳香分子的簇的最小能量配置。蒙特卡罗的方法所需的平移和旋转扰动通常导致不切实际的配置在其中两个或更多个分子环相交，导致许多被拒绝的计算步骤以及优化过程效率低下。在这里，我们制定了对盆地跳跃全球优化程序的修改，以解决与交叉分子环的解决问题。该方法称为球体封装的蒙特卡罗（SEMC）方法，在每次迭代中引入基于球的重排和最小化步骤，并通过探索多环芳烃（PAH）集群，感兴趣系统的潜在能量景观来显示其性能。燃烧和天体物理学研究。与先前的使用先进的分子动力学模拟相比，SEMC方法提供了10倍的最小能量的簇，其10倍的最小能量差异为10倍。重要的是，SEMC方法捕获通过分子径向距离和配位数量测量的关键结构特征和分子大小分区趋势。在其应用中进一步突出了SEMC方法的优点，以前不孤立的异构PAH粉尘。

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