A guideline on determining Langmuir constants in van der Waals-Platteeuw model for gas hydrate equilibrium calculations

IF 2.7 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Fluid Phase Equilibria Pub Date : 2026-03-01 Epub Date: 2025-10-06 DOI:10.1016/j.fluid.2025.114603

Xin Chen , Benbiao Li

{"title":"A guideline on determining Langmuir constants in van der Waals-Platteeuw model for gas hydrate equilibrium calculations","authors":"Xin Chen , Benbiao Li","doi":"10.1016/j.fluid.2025.114603","DOIUrl":null,"url":null,"abstract":"<div><div>The van der Waals-Platteeuw (vdW-P) model employs the Langmuir constants to distinguish the ability of guest gases for forming hydrates. The selections of the equations of states (EOSs) and Kihara potential theories play critical roles in the determinations of Langmuir constants. Hence, this study would combine the Soave-Redlich-Kwong (S-R-K), Peng-Robinson (P-R) and perturbed-chain statistical associating fluid theory (PC-SAFT) EOSs with the single-shell, triple-shell and multi-layered potential theories, respectively, and investigate their effects on the vdW-P model parameter optimizations and hydrate equilibrium calculations. Based on the results for reproducing the gas-mixture and pure-gas hydrate equilibria, the P-R EOS and single-shell potential theory are more recommended to be used in the vdW-P model. Besides, the sensitive analyses revealed that the wrong combinations of vdW-P model parameters with incompatible EOSs and Kihara potential theories led to high calculation errors or even non-convergence issues for predicting hydrate equilibria. Finally, a series of simplified correlations for calculating Langmuir constants have been updated. It is hoped that this study works as a guideline on the proper usage of vdW-P model and the precise predictions of the gas hydrate equilibria.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"602 ","pages":"Article 114603"},"PeriodicalIF":2.7000,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Fluid Phase Equilibria","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0378381225002742","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/10/6 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

The van der Waals-Platteeuw (vdW-P) model employs the Langmuir constants to distinguish the ability of guest gases for forming hydrates. The selections of the equations of states (EOSs) and Kihara potential theories play critical roles in the determinations of Langmuir constants. Hence, this study would combine the Soave-Redlich-Kwong (S-R-K), Peng-Robinson (P-R) and perturbed-chain statistical associating fluid theory (PC-SAFT) EOSs with the single-shell, triple-shell and multi-layered potential theories, respectively, and investigate their effects on the vdW-P model parameter optimizations and hydrate equilibrium calculations. Based on the results for reproducing the gas-mixture and pure-gas hydrate equilibria, the P-R EOS and single-shell potential theory are more recommended to be used in the vdW-P model. Besides, the sensitive analyses revealed that the wrong combinations of vdW-P model parameters with incompatible EOSs and Kihara potential theories led to high calculation errors or even non-convergence issues for predicting hydrate equilibria. Finally, a series of simplified correlations for calculating Langmuir constants have been updated. It is hoped that this study works as a guideline on the proper usage of vdW-P model and the precise predictions of the gas hydrate equilibria.

查看原文本刊更多论文

天然气水合物平衡计算中范德华-普拉提模型中Langmuir常数的确定指南

范德华-普拉特（vdW-P）模型采用朗缪尔常数来区分客体气体形成水合物的能力。状态方程（eos）和Kihara势理论的选择在确定Langmuir常数中起着至关重要的作用。因此，本研究将sove - redlich - kwong （S-R-K）、Peng-Robinson （P-R）和微动链统计关联流体理论（PC-SAFT） eos分别与单壳层、三壳层和多层势理论相结合，研究它们对vdW-P模型参数优化和水合物平衡计算的影响。基于混合气和纯气水合物平衡的再现结果，建议在vdW-P模型中使用P-R方程和单壳势理论。此外，敏感性分析表明，vdW-P模型参数与不相容的eos和Kihara势理论的错误组合导致水合物平衡预测的计算误差很大，甚至出现不收敛问题。最后，更新了计算朗缪尔常数的一系列简化关系式。希望本研究对正确使用vdW-P模型和准确预测天然气水合物平衡具有指导意义。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Fluid Phase Equilibria 工程技术-工程：化工

CiteScore

5.30

自引率

15.40%

发文量

223

审稿时长

53 days

期刊介绍： Fluid Phase Equilibria publishes high-quality papers dealing with experimental, theoretical, and applied research related to equilibrium and transport properties of fluids, solids, and interfaces. Subjects of interest include physical/phase and chemical equilibria; equilibrium and nonequilibrium thermophysical properties; fundamental thermodynamic relations; and stability. The systems central to the journal include pure substances and mixtures of organic and inorganic materials, including polymers, biochemicals, and surfactants with sufficient characterization of composition and purity for the results to be reproduced. Alloys are of interest only when thermodynamic studies are included, purely material studies will not be considered. In all cases, authors are expected to provide physical or chemical interpretations of the results. Experimental research can include measurements under all conditions of temperature, pressure, and composition, including critical and supercritical. Measurements are to be associated with systems and conditions of fundamental or applied interest, and may not be only a collection of routine data, such as physical property or solubility measurements at limited pressures and temperatures close to ambient, or surfactant studies focussed strictly on micellisation or micelle structure. Papers reporting common data must be accompanied by new physical insights and/or contemporary or new theory or techniques.