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Infrared-Thermodynamics Conversion as a Function of Temperature: Towards Confined Water

机译：红外热力学转换与温度的关系：向承压水

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An experimental method has been developed to calculate the thermo-dynamic properties of water from its vibrational properties, relevant to study (in near future) the properties of adsorbed or confined water. The infrared absorption of the intra-molecular OH stretching mode of liquid water has been measured over a wide range of temperature (from-10 to 90 ℃). The corresponding large band has been decomposed into three Gaussian components standing for three different water connectivities (percolation model) that feature the liquid state as a function of temperature: network, intermediate, and multimer water. Measurements evidenced that the components are differently shifted with temperature, giving a quantitative insights into the internal energy change of liquid. A vibrational partition function has been used to calculate the corresponding thermodynamic properties, neglecting all energy components except the present intra-molecular vibrational mode. Interestingly, the vibrational free enthalpy thus computed differs of the total free enthalpy only by a multiplicative constant all along the thermal range.
机译：已经开发了一种实验方法，可以根据其振动特性来计算水的热力学特性，该特性与研究（在不久的将来）吸附或承压水的特性有关。在很宽的温度范围（-10到90℃）下测量了液态水的分子内OH拉伸模式的红外吸收。相应的大波段已分解为三个高斯分量，代表三个不同的水连通性（渗流模型），它们的特征是液相随温度而变：网络水，中间水和多聚体水。测量表明，组分随温度变化的方式不同，从而可以定量了解液体的内部能量变化。振动分配函数已用于计算相应的热力学性质，忽略了除当前分子内振动模式以外的所有能量分量。有趣的是，这样计算出的振动自由焓在整个温度范围内总自由焓仅相乘一个常数。

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