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首页> 外文期刊>The Journal of Chemical Physics >Static and dynamic properties of supercooled water in small nanotubes
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Static and dynamic properties of supercooled water in small nanotubes

机译:小纳米管中过冷水的静态和动态特性

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The static and dynamic properties of water in small silicon-carbide and carbon nanotubes have been studied over the temperature range 100 K-298 K, using extensive molecular dynamics simulations. The computed properties include the radial distribution function, the cage correlation function, the space-time autocorrelation function, the velocity autocorrelation function, and the self-diffusivity. They all indicate that, under the conditions that we study, water does not freeze in small nanotubes; the Stokes-Einstein relation breaks down, and the self-diffusivity exhibits a transition around 230 K, very close to 228 K, the temperature at which a fragile-to-strong dynamic crossover is supposed to happen. The cage correlation function C(t) decays according to a stretched-exponential function, C( t) similar to exp[-(t/tau)(beta)], where tau is a relaxation time and beta is a topological exponent. Published by AIP Publishing.
机译:使用广泛的分子动力学模拟,研究了在100 K-298 K温度范围内小型碳化硅和碳纳米管中水的静态和动态特性。计算出的特性包括径向分布函数,保持架相关函数,时空自相关函数,速度自相关函数和自扩散性。它们都表明,在我们研究的条件下,水不会在小纳米管中冻结;反之,斯托克斯-爱因斯坦关系破裂,自扩散率在230 K附近发生转变,非常接近228 K,这是应该发生脆弱到强烈的动态交叉的温度。笼子相关函数C(t)根据类似于exp [-(t / tau)β]的拉伸指数函数C(t)衰减,其中tau是驰豫时间,β是拓扑指数。由AIP Publishing发布。

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