多孔二氧化硅中水的辐解：物理化学产率的模拟研究
Radiolysis of water confined in porous silica: A simulation study of the physicochemical yields
摘要：
我们调查的辐解液态水限制在多孔硅基质的电子渗透在这个复合系统的事件通过事件的蒙特卡罗模拟。我们专注于在皮秒范围内发生的物理和物理化学效应，在自由基开始扩散和反应之前。我们确定了由充满水的圆柱形孔隙组成的系统在宽范围的孔隙半径$R_{\rm C}$内的主要物质的辐解产率。我们表明，在这两种材料的导带边缘$V_0$的相对位置起着重要的作用，在复合系统的辐解。由于与二氧化硅相比其较低的$V_0$，水充当低能电子的收集器，这导致$R_{\rm C} \leq$ 100 nm的溶剂化电子产率的巨大增强。该限制也对自由基的空间分布有显著影响，当$R_{\rm C}$降低时，自由基在非常大量的孔中变得孤立。
英文摘要：
We investigate the radiolysis of liquid water confined in a porous silica matrix by means of an event-by-event Monte Carlo simulation of electron penetration in this composite system. We focus on the physical and physicochemical effects that take place in the picosecond range, before the radicals start to diffuse and react. We determine the radiolytic yields of the primary species for a system made of cylindrical pores filled with water over a wide range of pore radii $R_{\rm C}$. We show that the relative position of the conduction band edge $V_0$ in both materials plays a major role in the radiolysis of composite systems. Due to its lower $V_0$ as compared to that of silica, water acts as a collector of low-energy electrons, which leads to a huge enhancement of the solvated electron yields for $R_{\rm C} \leq$ 100 nm. The confinement has also a marked effect on the spatial distribution of the radicals, which become isolated in a very large number of pores as $R_{\rm C}$ decreases.
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