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arXiv 0704.0474cond-mat.mtrl-scicond-mat.stat-mech
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Ewald求和法在长程色散力中的应用

Application of Ewald summations to long-range dispersion forces

Pieter J. in 't Veld, Ahmed E. Ismail, Gary S. Grest

摘要:

我们目前的结果说明使用明确的求和项的$r^{-6}$分散项的Lennard-Jones流体和SPC/E水的界面性质的影响。对于Lennard-Jones流体,我们发现使用长程求和,即使具有短的“交叉半径”,也会产生与使用大截止半径的模拟一致的结果。SPC/E水的模拟表明,长程色散力是次要的库仑力。在这两种情况下,我们发现,盒子大小$L_{\parallel}$的交叉半径$r_{\rm c}^{\mathbf k}$的比例起着重要的作用,在确定的幅度的远程色散校正,虽然它的效果是次要的库仑相互作用时,也存在。

英文摘要:

We present results illustrating the effects of using explicit summation terms for the $r^{-6}$ dispersion term on the interfacial properties of a Lennard-Jones fluid and SPC/E water. For the Lennard-Jones fluid, we find that the use of long-range summations, even with a short ``crossover radius,'' yields results that are consistent with simulations using large cutoff radii. Simulations of SPC/E water demonstrate that the long-range dispersion forces are of secondary importance to the Coulombic forces. In both cases, we find that the ratio of box size $L_{\parallel}$ to crossover radius $r_{\rm c}^{\mathbf k}$ plays an important role in determining the magnitude of the long-range dispersion correction, although its effect is secondary when Coulombic interactions are also present.

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