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On the computer simulation of silicate glass surfaces

机译:在硅酸盐玻璃表面的计算机模拟中

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The surface layer of xNa(2)O(1-x)SiO2 (x=0.245) was simulated by the molecular dynamics. The glass transition temperatures T-g (for the molecular dynamics time scale) in the bulk and for the surface layer were determined by the method of inherent structures. In the bulk T-g is larger than at the surface. The isotherm of adsorption of CO2 was also simulated on that model surface by grand canonical Monte Carlo. The isotherm for the unannealed surface lies higher than that on the annealed one but the difference between them is considerably smaller than that for the corresponding surfaces of silica. The correlation between the stability (chemical durability) of the surface and physical adsorption is discussed. It is shown that molecules of CO2 can penetrate more than 2 nm under the surface of the silicate. (C) 2001 American Institute of Physics. [References: 27]
机译:通过分子动力学模拟了xNa(2)O(1-x)SiO2(x = 0.245)的表面层。本体和表面层中的玻璃化转变温度T-g(对于分子动力学时间标度)通过固有结构的方法确定。整体中的T-g大于表面处的T-g。还通过大正则蒙特卡罗在该模型表面上模拟了CO2的吸附等温线。未退火表面的等温线高于退火表面的等温线,但它们之间的差异远小于相应二氧化硅表面的等温线。讨论了表面的稳定性(化学耐久性)与物理吸附之间的关系。结果表明,CO2分子可以在硅酸盐表面下穿透2 nm以上。 (C)2001美国物理研究所。 [参考:27]

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