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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Cation Mobility and the Sorption of Chloroform in Zeolite NaY:Molecular Dynamics Study
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Cation Mobility and the Sorption of Chloroform in Zeolite NaY:Molecular Dynamics Study

机译：NaY沸石中阳离子的迁移和对氯仿的吸附：分子动力学研究

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摘要

Molecular dynamics simulations at temperatures of 270,330,and 390 K have been carried out to address the question of cation migration upon chloroform sorption in sodium zeolite Y.The results show that sodium cations located in different sites exhibit different types of mobility.These may be summarized as follows:(1) SII cations migrate toward the center of the supercage upon sorption,due to interactions with the polar sorbate molecules.(2) SI' cations hop from the sodalite cage into the supercage to fill vacant SII sites.(3) SI' cations migrate to other SI' sites within the same sodalite cage.(4) SI cations hop out of the double six-rings into SI' sites.In some instances,concerted motion of cations is observed.Furthermore,former SI' and SI cations,having crossed to SII sites,may then further migrate within the supercage,as in (1).The cation motion is dependent on the level of sorbate loading,with 10 molecules per unit cell not being enough to induce significant cation displacements,whereas the sorption of 40 molecules per unit cell results in a number of cations being displaced from their original positions.Further rearrangement of the cation positions is observed upon evacuation of the simulation cell,with some cations reverting back to sites normally occupied in bare NaY.
机译：为了解决钠沸石Y中氯仿吸附时阳离子迁移的问题，在270,330和390 K的温度下进行了分子动力学模拟，结果表明，位于不同位置的钠阳离子表现出不同的迁移率类型。如下：（1）SII阳离子在吸附时由于与极性被吸附物分子的相互作用而向超级笼的中心迁移。（2）SI'阳离子从方钠石笼中跳入超级笼中以填充空的SII位点。（3） SI'阳离子迁移到同一方钠石笼内的其他SI'部位。（4）SI阳离子从双六环跳出到SI'部位。在某些情况下，观察到阳离子的一致运动。与（II）交叉的SI阳离子可能会在超笼中进一步迁移，如（1）中所示。阳离子的运动取决于吸附剂的负载水平，每个晶胞10个分子不足以引起明显的阳离子置换， e因为每单位细胞40个分子的吸附会导致许多阳离子从其原始位置转移。在撤离模拟细胞后观察到阳离子位置的进一步重排，其中一些阳离子返回到裸NaY中通常占据的位置。

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