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Clustering in nondemixing mixtures of repulsive particles

机译:在排斥颗粒的非脱模混合物中聚集

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Using classical density functional theory (DFT), we investigate the phase behavior of binarymixtures, in which the interactions between all particles are described by ultrasoft, repulsivepotentials. In the pure case, one of the species, species 2, forms clusters, and freezes into a clustercrystal at sufficiently high density, while the other, species 1, does not cluster and remains liquid atall densities of interest. For some mixtures, DFT predicts two instabilities in the liquid with respectto modulations of differing periodicities. One instability results from the cluster-crystal formingtendency of species 2. In concentrated species 2 mixtures, we find species 1 clusters in response tospecies 2 cluster formation, eventually freezing either on, or between the species 2 lattice sites. Thesecond instability arises when the interaction between unlike species is either more favorable, or lessfavorable, than the interaction between like species; when less favorable, the particles form a highlydelocalized cluster crystal. We examine the structure of the liquid and crystal phases. In addition, weexplore the effect of the cross-interaction potential on the structure of the cluster crystal.
机译:使用经典密度泛函理论(DFT),我们研究了二元混合物的相态行为,其中所有粒子之间的相互作用都由超软排斥势来描述。在纯净的情况下,一个物种(物种2)形成簇,并以足够高的密度冻结成簇状晶体,而另一个物种(物种1)却没有簇聚,并且在所有感兴趣的密度下都保持液态。对于某些混合物,DFT预测了液体在不同周期性调制方面的两种不稳定性。一种不稳定性是由于物种2的团簇晶体形成趋势导致的。在浓缩的物种2混合物中,我们发现物种1的团簇响应物种2的团簇形成,最终在物种2的晶格位置上或之间冻结。当不同物种之间的相互作用比相似物种之间的相互作用更好或更不利时,就会出现第二种不稳定性。当不太有利时,颗粒形成高度离域的团簇晶体。我们研究了液相和结晶相的结构。此外,我们探索了交互作用电位对团簇晶体结构的影响。

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