Collisions of sodium atoms with liquid glycerol: insights into solvation and ionization.
Collisions of sodium atoms with liquid glycerol: insights into solvation and ionization.
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钠原子与液体甘油的碰撞：溶剂化和电离的见解。
DOI：
10.1021/ja4106144
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发表时间：
2014
影响因子：
15
通讯作者：
G. Schatz
中科院分区：
文献类型：
--
作者：
Justin P. Wiens;G. Nathanson;W. Alexander;T. Minton;S. Lakshmi;G. Schatz
采用气液散射实验和从头算分子动力学（AIMD）方法研究了钠原子在甘油中的反应吸附和电离过程。在670 K下，将一束近发散的Na原子束射到真空中的液体甘油上，用可旋转质谱仪检测散射的Na原子。Na的速度和角分布意味着所有在表面上热平衡的撞击Na原子都留在后面，可能电离成e（-）和Na（+）。Na原子进入甘油的反应性吸收被确定为大于75%。Na撞击17分子甘油簇的补充AIMD模拟表明，当Na原子与簇接触并开始聚集时，甘油羟基在Na原子周围重新取向。虽然完全电离没有发生在10 ps的模拟过程中，电离的程度，Na（+）和e（-）之间的分离，溶剂配位，Na原子和电子的结合能之间的明显的相关性进行了观察。实验和模拟的结合表明，钠原子沉积提供了一个低能量的路径，产生溶剂化电子在近界面区域的质子液体。
The reactive uptake and ionization of sodium atoms in glycerol were investigated by gas-liquid scattering experiments and ab initio molecular dynamics (AIMD) simulations. A nearly effusive beam of Na atoms at 670 K was directed at liquid glycerol in vacuum, and the scattered Na atoms were detected by a rotatable mass spectrometer. The Na velocity and angular distributions imply that all impinging Na atoms that thermally equilibrate on the surface remain behind, likely ionizing to e(-) and Na(+). The reactive uptake of Na atoms into glycerol was determined to be greater than 75%. Complementary AIMD simulations of Na striking a 17-molecule glycerol cluster indicate that the glycerol hydroxyl groups reorient around the Na atom as it makes contact with the cluster and begins to ionize. Although complete ionization did not occur during the 10 ps simulation, distinct correlations among the extent of ionization, separation between Na(+) and e(-), solvent coordination, and binding energies of the Na atom and electron were observed. The combination of experiments and simulations indicates that Na-atom deposition provides a low-energy pathway for generating solvated electrons in the near-interfacial region of protic liquids.
影响因子：
15
作者：
Sagar, D. M.;Bain, Colin D.;Verlet, Jan R. R.
通讯作者：
Verlet, Jan R. R.
乙醇中的钠微溶剂化：Na(HO-R)n (R=H、CH3、C2H5)簇的共同特征
DOI：
10.1021/jp110584s
发表时间：
2011
期刊：
The journal of physical chemistry. A
影响因子：
--
作者：
R. M. Forck;I. Dauster;U. Buck;T. Zeuch
通讯作者：
T. Zeuch
钠掺杂氢键团簇：溶剂化电子和尺寸选择
影响因子：
2.8
作者：
T. Zeuch;U. Buck
通讯作者：
U. Buck