There is a need for molecular-structure-based predictive models that guide the molecular design of materials with desired properties. Herein, we developed a general model based on group-contribution (GC) theory and vibrational theory that predicts the thermal conductivity of different types of liquids which are used as working media in energy conversion and environmental protection, including three types of organic molecular liquids, ionic liquids, and their mixtures. We also derive the pressure dependencies of the thermal conductivities of these liquids for the first time. The GC model is extended to determining the thermal conductivities of mixtures by developing a group division method and mixing rules that operate without knowing the thermal conductivity of each component. The excellent performance of the presented model is verified by comparing the predicted thermal conductivities with experimental data and those from other models. On the basis of the developed model, group sequences are established according to their contributions to thermal conductivity, and the sensitivity of thermal conductivity to temperature and pressure is analyzed to guide the molecular design of liquids.

中文翻译：

---

预测液体分子设计的热导率

需要基于分子结构的预测模型，以指导具有所需特性的材料的分子设计。在此，我们基于基团贡献（GC）理论和振动理论开发了一个通用模型，该模型可预测用作能量转换和环境保护工作介质的不同类型液体的导热率，其中包括三种类型的有机分子液体，离子液体及其混合物。我们还首次导出了这些液体的导热系数与压力的关系。通过开发组划分方法和混合规则，GC模型扩展为确定混合物的热导率，而这些规则在不知道每个组分的热导率的情况下运行。通过将预测的热导率与实验数据以及其他模型的热导率进行比较，验证了所提出模型的出色性能。在建立的模型的基础上，根据它们对热导率的贡献建立了基团序列，并分析了热导率对温度和压力的敏感性，以指导液体的分子设计。