The Li@C₆₀ endohedral fullerene is particularly interesting because of its near-spherical shape, which has been the subject of some new experiments in recent years. In this study, we have examined the effect of positioning of Li⁺@C₆₀ endohedral and pure C₆₀ fullerenes between parallel graphene surfaces with flat and cross-sectional configurations at different external pressures in the desalination process using molecular dynamics (MD) simulations. Another membrane was also modeled by positioning of five graphene layers in the flat configuration as a layer-by-layer membrane. Our results showed that the salt rejection rate increases as the number of the confined fullerene increases. The presence of one Li⁺@C₆₀ fullerene increases the rejection rate two times more than the empty system. The presence of nine Li⁺@C₆₀ fullerenes leads to the complete rejection rate. The Li⁺@C₆₀ endohedral fullerenes also show more rejection rate than the pure C₆₀ fullerenes, which is due to the stronger fullerene–ion interactions. Although the presence of confined fullerenes between graphene plates decreases the water flux, the layer-by-layer configuration increases the water flux four times more than the one-layer system. Our results also indicated that the water flux is much smaller in the cross-sectional configuration than the flat one, which is due to the confined mobile fullerenes between the graphene plates. The ion rejection is also much greater in the cross-sectional configuration so that we have complete ion rejection in the five confined endohedral fullerene system. Our results have been also approved by the potential of mean force and self-diffusion coefficients.

中文翻译：

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利用限制在石墨烯板之间的 Li@C60 富勒烯进行海水淡化过程的分子动力学模拟

Li@C ₆₀内嵌富勒烯因其接近球形的形状而特别令人感兴趣，这已成为近年来一些新实验的主题。在本研究中，我们使用分子动力学（MD）模拟研究了在不同外部压力下，在海水淡化过程中，Li ⁺ @C ₆₀内嵌和纯C ₆₀富勒烯在具有平坦和横截面构型的平行石墨烯表面之间的定位效果。另一种膜也通过将五个石墨烯层放置在平面结构中作为逐层膜来建模。我们的结果表明，脱盐率随着限制富勒烯数量的增加而增加。一个Li ⁺ @C ₆₀富勒烯的存在使废品率比空系统增加两倍。九个Li ⁺ @C ₆₀富勒烯的存在导致完全拒绝率。 Li ⁺ @C ₆₀内嵌富勒烯还表现出比纯C ₆₀富勒烯更高的排斥率，这是由于更强的富勒烯-离子相互作用。尽管石墨烯板之间存在的受限富勒烯降低了水通量，但逐层配置使水通量比单层系统增加了四倍。我们的结果还表明，横截面结构中的水通量比平面结构中的水通量小得多，这是由于石墨烯板之间的移动富勒烯受到限制。横截面结构中的离子排斥也大得多，因此我们在五个限域内嵌富勒烯系统中具有完全的离子排斥。我们的结果也得到了平均力和自扩散系数潜力的认可。