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荷电流体中静电关联效应的有效势模型*
Effective p otential mo del for the electrostatic correlation in charged fluids
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摘要: 基于Nordholm关于等离子体的库仑关联孔穴的概念，提出了描述荷电流体的有效库仑势模型。采用经典密度泛函理论，计算了受限于纳米微腔中荷电流体的平衡结构。通过对比计算结果，研究了粒子间的关联效应对体系平衡密度分布和剩余吸附量的影响。此外，计算并研究了较大尺寸受限空间中荷电粒子的关联效应对体系结构的影响。研究结果表明：本文提出的有效两体势模型可有效地预测荷电粒子间的库仑关联对体系结构和物理化学性质的影响。研究结果可为研究和理解其他复杂的势模型体系中的关联效应提供可能的线索。Abstract: Based on the Nordholm’s concept of Coulomb repulsive hole for plasma, a model of effective Coulomb potential is proposed to describe the charged fluids. Employing the classical density functional theory, the equilibrium structures of charged fluids confined in nano-cavities are calculated. Through the comparison with the numerical results, the effect of Coulomb correlation on the structure and excess adsorption is studied. In addition, the influence of Coulomb correlation on the structure is also calculated and studied under the condition of larger confinement. It is shown that the effective pair potential proposed here can be successfully used to predict the effects of Coulomb correlation on the structure and other physical chemical properties. Results obtained can provide some useful clues to the understanding of the correlation in other complex model potential system.
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