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首页> 外文期刊>The Journal of Chemical Physics >Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models:TIP4P/Ew,TIP4P/2005,and TIP4P/ice
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Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models:TIP4P/Ew,TIP4P/2005,and TIP4P/ice

机译:汽液平衡从三点一直到临界点,这是新一代TIP4P样机的模型:TIP4P / Ew,TIP4P / 2005和TIP4P / ice

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The vapor-liquid equilibria of three recently proposed water models have been computed using Gibbs-Duhem simulations.These models are TIP4P/Ew,TIP4P/2005,and TIP4P/ice and can be considered as modified versions of the TIP4P model.By design TIP4P reproduces the vaporization enthalpy of water at room temperature,whereas TIP4P/Ew and TIP4P/2005 match the temperature of maximum density and TIP4P/ice the melting temperature of water.Recently,the melting point for each of these models has been computed,making it possible for the first time to compute the complete vapor-liquid equilibria curve from the triple point to the critical point.From the coexistence results at high temperature,it is possible to estimate the critical properties of these models.None of them is capable of reproducing accurately the critical pressure or the vapor pressures and densities.Additionally,in the cases of TIP4P and TIP4P/ice the critical temperatures are too low and too high,respectively,compared to the experimental value.However,models accounting for the density maximum of water,such as TIP4P/Ew and TIP4P/2005 provide a better estimate of the critical temperature.In particular,TIP4P/2005 provides a critical temperature just 7 K below the experimental result as well as an extraordinarily good description of the liquid densities from the triple point to the critical point.All TIP4P-like models present a ratio of the triple point temperature to the critical point temperature of about 0.39,compared with the experimental value of 0.42.As is the case for any effective potential neglecting many body forces,TIP4P/2005 fails in describing simultaneously the vapor and the liquid phases of water.However,it can be considered as one of the best effective potentials of water for describing condensed phases,both liquid and solid.In fact,it provides a completely coherent view of the phase diagram of water including fluid-solid,solid-solid,and vapor-liquid equilibria.
机译:使用Gibbs-Duhem模拟计算了三个最近提出的水模型的气液平衡,这些模型分别是TIP4P / Ew,TIP4P / 2005和TIP4P / ice,可以视为TIP4P模型的修改版本。再现了室温下水的汽化焓,而TIP4P / Ew和TIP4P / 2005匹配最大密度温度,而TIP4P / ice匹配水的熔化温度。最近,已经对这两种模型的熔点进行了计算,使其首次可以计算出从三点到临界点的完整的气液平衡曲线。根据高温下的共存结果,可以估算出这些模型的临界特性。它们都无法复制此外,在TIP4P和TIP4P / ice情况下,临界温度分别过低和过高但是,考虑到水的最大密度的模型(例如TIP4P / Ew和TIP4P / 2005)可以更好地估算临界温度。特别是TIP4P / 2005提供的临界温度仅比实验结果低7 K,例如所有类似TIP4P的模型都显示出三点温度与临界点温度之比约为0.39,而实验值为0.42。如果是任何有效电位都忽略了许多力的情况,TIP4P / 2005不能同时描述水的蒸气和液相。但是,它可以被视为描述冷凝相(包括液体和液体)的最佳水有效电位之一。实际上,它提供了水相图的完全连贯视图,包括流固平衡,固固平衡和汽液平衡。

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