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arXiv 1209.4248cond-mat.mes-hallcond-mat.soft
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计算分子与石墨烯片相互作用的简单函数

A simple function for calculating the interaction between a molecule and a graphene sheet

Xiongce Zhao

摘要:

我们提出了一个新的势模型来计算分子和单个石墨烯片之间的相互作用。流体分子与石墨烯片之间的色散/排斥、诱导、偶极-四极、四极-四极相互作用由仅取决于分子与石墨烯之间沿其平面法线的分离的积分函数描述。导出的势函数与计算要求高的原子显式求和方法非常一致。与精确的原子显式求和相比,积分势在能量最小值处的典型误差小于2%。为了检验新开发的函数的实际有效性,进行蒙特卡罗模拟以使用积分势和原子显式势两者来模拟石墨烯片中的两种代表性气体的吸附。积分势的结果相同的吸附等温线和密度分布的吸附相,而它只需要微不足道的计算时间相比,使用原子显式方法。新开发的势函数提供了一种简单而准确的方法来计算分子和石墨烯片之间的物理相互作用。

英文摘要:

We present a novel potential model for calculating the interaction between a molecule and a single graphene sheet. The dispersion/repulsion, induction, dipole-quadrupole, quadrupole-quadrupole interactions between a fluid molecule and a graphene sheet are described by integrated functions that are only dependent on the separation between the molecule and the graphene along its planar normal. The derived potential functions are in excellent agreement with the computationally demanding atom-explicit summation method. Typical errors of the integrated potential are less than 2% in the energy minimum compared with the exact atom-explicit summation. To examine the practical effectiveness of the newly developed functions, Monte Carlo simulations were performed to model the adsorption of two representative gases in graphene sheets using both the integrated and atom-explicit potentials. The integrated potential results in same adsorption isotherms and density profiles for the adsorbed phase while it only requires negligible computing time compared with that using the atom-explicit method. The newly developed potential functions provide a simple and accurate approach to calculating the physical interaction between molecules and graphene sheets.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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