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首页> 外文会议>Modeling: from education of physical phenomena to applications in design >Design of Nanoporous Carbons as Anode Materials for Sodium (Na) Ion Batteries
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Design of Nanoporous Carbons as Anode Materials for Sodium (Na) Ion Batteries

机译：钠（Na）离子电池负极材料纳米多孔碳的设计

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Molecular dynamics simulations have been employed to study the structural properties of non-aqueous (organic) electrolyte solutions confined within carbon nanopores. The effects of pore size and surface charge density were quantified by calculating ionic density profiles and concentration within the pores. Graphene slit pores of widths 0.72-10 nm were considered. The graphene surfaces were charged with densities ranging from 0 (neutral pores), -0.8em~2, -1.2em~2 , -2em~2. As the surface charge density increases, more Na~+ ions enter the pores. When the graphene surface is highly charged the Na~+ ions are adsorbed due to counterion condensation effect.
机译：分子动力学模拟已被用来研究限制在碳纳米孔内的非水（有机）电解质溶液的结构特性。孔大小和表面电荷密度的影响通过计算离子密度分布和孔内浓度来量化。考虑了宽度为0.72-10nm的石墨烯狭缝孔。石墨烯表面的电荷密度为0（中性孔），-0.8e / nm〜2，-1.2e / nm〜2，-2e / nm〜2。随着表面电荷密度的增加，更多的Na〜+离子进入孔中。当石墨烯表面带高电荷时，由于抗衡离子的缩合作用，Na〜+离子被吸附。

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