A universal cohesive energy estimation equation for neutral molecules based on COSMO (COSMO‐UCE) was developed in this work; which comprises contributions from dispersive (nonpolar), polar (electrostatic) and hydrogen‐bonding interactions, and takes into account the influence of local segment surface charge density profile and entire molecule stereo charge distribution (dipole and quadrupole moment) on coulombic and hydrogen‐bonding interaction energy calculations. We have examined this model for the molar cohesive energy of pure liquids, gases, and ionic liquids (ILs) with successful results, which indicates that this model is reliable for calculating the molar cohesive energy of conventional fluids (nonpolar, polar, and hydrogen‐bonding liquids and gases) and ILs. This model can be used for solubility parameter calculations and solvent selections for chemical separation process (gas absorption and liquid–liquid extraction).

中文翻译：

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基于COSMO的通用内聚能量估计方程

在这项工作中，开发了基于COSMO的中性分子通用内聚能估计方程（COSMO-UCE）；其中包括色散（非极性），极性（静电）和氢键相互作用的贡献，并考虑了局部链段表面电荷密度分布和整个分子立体电荷分布（偶极和四极矩）对库仑键和氢键的影响相互作用能计算。我们已经检查了该模型的纯液体，气体和离子液体（IL）的摩尔内聚能，并获得了成功的结果，这表明该模型对于计算常规流体（非极性，极性和氢-）的摩尔内聚能是可靠的。键合液体和气体）和IL。