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首页> 外文期刊>Fluid Phase Equilibria >Surface tensions of esters from a combination of the gradient theory with the CPA EoS
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Surface tensions of esters from a combination of the gradient theory with the CPA EoS

机译：结合了梯度理论和CPA EoS的酯的表面张力

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摘要

Ester compounds are widely used in applications such as solvents, plasticizers, polymers, lubricants, cosmetics, medicinals, agrochemicals, soaps and other surface active agents, to mention a few. In many of these applications the simultaneous knowledge of the phase behavior and interfacial properties is an advantage for designing better products and improved processes. The van der Waals density gradient theory is an interesting theory providing such information. In this work it is applied for the first time to compute the surface tension of esters in a broad temperature range. A total of 37 ester compounds were evaluated, including formates, acetates, methyl, ethyl, propyl, butyl and unsaturated methyl esters. For calculating the Helmholtz energy density and the bulk properties, the cubic-plus-association equation of state was used. It is demonstrated that ester surface tensions can be estimated within 1.5% deviation to the experimental data using a simple correlation for the temperature dependence of the gradient theory influence parameter. Whenever the influence parameters are considered to be temperature independent only slightly higher deviations, below 5%, were obtained. The results suggest that the proposed methodology can be a valuable tool for modeling surface and interfacial tensions of esters and ester mixtures such as biodiesels.
机译：酯化合物广泛用于诸如溶剂，增塑剂，聚合物，润滑剂，化妆品，药​​物，农用化学品，肥皂和其他表面活性剂等应用中。在许多这些应用中，同时了解相行为和界面特性是设计更好的产品和改进工艺的一个优势。范德华斯密度梯度理论是提供此类信息的有趣理论。在这项工作中，它是第一次在宽温度范围内计算酯的表面张力。总共评估了37种酯化合物，包括甲酸酯，乙酸酯，甲基，乙基，丙基，丁基和不饱和甲基酯。为了计算亥姆霍兹能量密度和整体性质，使用了立方加缔合状态方程。结果表明，使用与梯度理论影响参数的温度相关性的简单相关性，可以估算酯表面张力与实验数据的偏差为1.5％。只要将影响参数视为与温度无关，则仅会获得略高的偏差（低于5％）。结果表明，所提出的方法学可能是用于建模酯和酯混合物（例如生物柴油）的表面和界面张力的有价值的工具。

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