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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Equilibrium and Dynamical Aspects of Solvation of Coumarin-151 in Polar Nanoclusters
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Equilibrium and Dynamical Aspects of Solvation of Coumarin-151 in Polar Nanoclusters

机译：香豆素151在极性纳米团簇中的平衡和动力学性质

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摘要

Molecular dynamics experiments have been performed to study equilibrium aspects of the solvation of Coumarin-151 in polar nanoclusters containing N_s = 5, 10, and 50 water and methanol molecules. In small aggregates, both solvents show preferential solvation of the amino group of the solute. Whereas in aqueous aggregates the dye molecule shows a propensity to reside on the cluster surface for all sizes investigated, the 50 methanol cluster exhibits clear signs of more uniform, bulklike solvation. Using nonequilibrium simulations, we also studied the solvation dynamics upon an electronic excitation of the probe. At temperatures close to T = 200 K, small clusters exhibit two well differentiated equilibrium solvation structures for the excited states of the solute. Interconversions between these structures take place in a time scale much longer than the one characterizing the solvation relaxation. In N_s = 5 clusters, the nonequilibrium responses are exclusively dominated by a fast inertial relaxation lasting less that 0.1 ps; for N_s = 50, the relaxations exhibit a slow diffusional regime that dominates the long time behavior as well. The overall response of the largest clusters is also analyzed in terms of linear response theories.
机译：已经进行了分子动力学实验来研究香豆素-151在含有Ns = 5、10和50的水和甲醇分子的极性纳米簇中的溶剂化平衡方面。在小的聚集体中，两种溶剂均显示出溶质氨基的优先溶剂化。尽管在水性聚集体中，对于所有研究的尺寸，染料分子都倾向于驻留在簇表面上，但50个甲醇簇显示出更均匀，块状溶剂化的明显迹象。使用非平衡模拟，我们还研究了探针电子激发后的溶剂化动力学。在接近T = 200 K的温度下，小团簇表现出两个不同的溶质激发态平衡溶剂化结构。这些结构之间的相互转换发生的时间尺度比表征溶剂化弛豫的尺度长得多。在N_s = 5个簇中，非平衡响应主要由持续时间小于0.1 ps的快速惯性弛豫控制。当N_s = 50时，弛豫表现出缓慢的扩散状态，这也支配了长时间的行为。还根据线性响应理论分析了最大群集的总体响应。

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