球形纳米粒子的有效对势
Effective pair potentials for spherical nanoparticles
摘要：
对点粒子流体中的球形纳米粒子进行了有效的描述。假设纳米粒子内部的点和点粒子通过球对称的加性对势相互作用，而纳米粒子内部的点的分布被认为是球对称的和光滑的。由此产生的有效对之间的相互作用的纳米粒子和点粒子，以及两个纳米粒子，然后由球对称的潜力。如果允许粒子之间的重叠，有效势通常有非解析点，但对于每个有效势，不同重叠情况的表达式可以用一个解析辅助势来表示。空心纳米粒子（适当的，例如巴基球）的有效电位也被认为是相关的固体纳米粒子。最后，给出了由幂律和指数形式的基本对势以及常用的London-Van der Waals势、Morse势、Buckingham势和Lennard-Jones势导出的有效势的显式表达式。后者的适用性通过与具有内部面心立方结构的纳米粒子的原子描述的比较来证明。
英文摘要：
An effective description for spherical nanoparticles in a fluid of point particles is presented. The points inside the nanoparticles and the point particles are assumed to interact via spherically symmetric additive pair potentials, while the distribution of points inside the nanoparticles is taken to be spherically symmetric and smooth. The resulting effective pair interactions between a nanoparticle and a point particle, as well as between two nanoparticles, are then given by spherically symmetric potentials. If overlap between particles is allowed, the effective potential generally has non-analytic points, but for each effective potential the expressions for different overlapping cases can be written in terms of one analytic auxiliary potential. Effective potentials for hollow nanoparticles (appropriate e.g. for buckyballs) are also considered, and shown to be related to those for solid nanoparticles. Finally, explicit expressions are given for the effective potentials derived from basic pair potentials of power law and exponential form, as well as from the commonly used London-Van der Waals, Morse, Buckingham, and Lennard-Jones potential. The applicability of the latter is demonstrated by comparison with an atomic description of nanoparticles with an internal face centered cubic structure.
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