硫脲在12种有机溶剂中的固液溶解行为溶解度实验，数据关联，溶剂分析，和分子模拟

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-04-18 DOI:10.1016/j.molliq.2025.127622

Natthapol Traiwongsa , Natthawan Srinam , Vanee Mohdee , Ura Pancharoen , Wikorn Punyain , Kasidit Nootong

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引用次数: 0

摘要

本文介绍了硫脲在12种有机溶剂中的平衡溶解度、热力学性质和分子模拟。结果表明，硫脲在纯溶剂中的溶解度符合修正的Apelblat方程、λh方程、Van 't Hoff方程和NRTL模型，四种热力学模型的平均相对偏差（ARD）均为<；5%。采用NRTL模型对所选溶剂中硫脲的热力学性质进行了分析，表明硫脲在有机溶剂中的混合过程是自发的。为了确定溶剂效应对溶解度的影响，研究了12种有机溶剂的理化性质。为了在原子水平上观察其溶解度行为，利用密度泛函理论（DFT）进行了分子模拟。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Solid–liquid solubility behavior of thiourea in twelve organic solvents; solubility experiments, data correlation, solvent analysis, and molecular simulations

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Solid–liquid solubility behavior of thiourea in twelve organic solvents; solubility experiments, data correlation, solvent analysis, and molecular simulations

This work presents the equilibrium solubility, thermodynamic properties, and molecular simulation of thiourea in twelve organic solvents. The results demonstrate that the solubility of thiourea in pure solvents fits well with the modified Apelblat equation, λh equation, Van’t Hoff equation, and the NRTL model, with <5% average relative deviation (ARD) for all the four thermodynamic models. The thermodynamic properties of thiourea found in the selected solvents are analyzed by the NRTL model, indicating that the mixing process of thiourea in organic solvents is spontaneous. To determine the effect of solvent effects on solubility, the physicochemical properties of the twelve organic solvents are examined. To observe the solubility behavior at atomic level, the molecular simulations were investigated via density functional theory (DFT).

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.