Application of PC-SAFT EoS and SCFT for the modeling of thermophysical properties comprising deep eutectic solvent and alcohols

IF 1.7 4区工程技术 Q3 ENGINEERING, CHEMICAL Asia-Pacific Journal of Chemical Engineering Pub Date : 2024-01-28 DOI:10.1002/apj.3031

Ncomeka Mgxadeni, Bakusele Kabane, Ariel Hernández, Indra Bahadur, Faruq Mohammad, Ahmed Abdullah Soleiman, Hamed Hashemi, Mwadham M. Kabanda

{"title":"Application of PC-SAFT EoS and SCFT for the modeling of thermophysical properties comprising deep eutectic solvent and alcohols","authors":"Ncomeka Mgxadeni, Bakusele Kabane, Ariel Hernández, Indra Bahadur, Faruq Mohammad, Ahmed Abdullah Soleiman, Hamed Hashemi, Mwadham M. Kabanda","doi":"10.1002/apj.3031","DOIUrl":null,"url":null,"abstract":"Zinc (II) chloride based deep eutectic solvent (DES) were formed by mixing zinc (II) chloride with phosphoric acid. Fourier-transform infrared spectroscopy was used to identify any possible shifts when the two compounds were assorted, and differential scanning calorimetry (SDT Q600 V20.9 Build 2D) was utilized to evaluate the formation of deep eutectic solvent. Densities, \n<math>\n <mi>ρ</mi></math>, and speed of sound, u, of [ZnCl2][phosphoric acid] 1:2.5 with methanol, ethanol, or propanol have been measured at T = (293.15, 303.15, 308.15, and 313.15) K and at atmospheric pressure. Excess molar volumes (\n<math>\n <msubsup>\n <mi>V</mi>\n <mi>m</mi>\n <mi>E</mi>\n </msubsup></math>), isentropic compressibilities (\n<math>\n <msub>\n <mi>κ</mi>\n <mi>s</mi>\n </msub></math>), deviation in isentropic compressibility (\n<math>\n <mi>Δ</mi>\n <msub>\n <mi>κ</mi>\n <mi>s</mi>\n </msub></math>), and intermolecular free length (\n<math>\n <msub>\n <mi>L</mi>\n <mi>f</mi>\n </msub></math>) were calculated from the densities, and speed of sound, respectively. To fit the excess molar volumes and deviation in isentropic compressibilities, the Redlich–Kister smoothing polynomial was used. Also, we have used perturbed chain statistical associating fluid theory equation of state (PC-SAFT EoS) for modeling the densities of the binary mixtures, and Schaaff's collision factor theory (SCFT) and Nomoto's relation (NR) were used for modeling the speed of sounds for the binary mixtures.","PeriodicalId":49237,"journal":{"name":"Asia-Pacific Journal of Chemical Engineering","volume":"19 3","pages":""},"PeriodicalIF":1.7000,"publicationDate":"2024-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Asia-Pacific Journal of Chemical Engineering","FirstCategoryId":"5","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/apj.3031","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"ENGINEERING, CHEMICAL","Score":null,"Total":0}

引用次数: 0

Abstract

Zinc (II) chloride based deep eutectic solvent (DES) were formed by mixing zinc (II) chloride with phosphoric acid. Fourier-transform infrared spectroscopy was used to identify any possible shifts when the two compounds were assorted, and differential scanning calorimetry (SDT Q600 V20.9 Build 2D) was utilized to evaluate the formation of deep eutectic solvent. Densities, $ρ$ , and speed of sound, u, of [ZnCl₂][phosphoric acid] 1:2.5 with methanol, ethanol, or propanol have been measured at T = (293.15, 303.15, 308.15, and 313.15) K and at atmospheric pressure. Excess molar volumes ( $V_{m}^{E}$ ), isentropic compressibilities ( $κ_{s}$ ), deviation in isentropic compressibility ( $Δ κ_{s}$ ), and intermolecular free length ( $L_{f}$ ) were calculated from the densities, and speed of sound, respectively. To fit the excess molar volumes and deviation in isentropic compressibilities, the Redlich–Kister smoothing polynomial was used. Also, we have used perturbed chain statistical associating fluid theory equation of state (PC-SAFT EoS) for modeling the densities of the binary mixtures, and Schaaff's collision factor theory (SCFT) and Nomoto's relation (NR) were used for modeling the speed of sounds for the binary mixtures.

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

应用 PC-SAFT EoS 和 SCFT 建立包含深共晶溶剂和醇类的热物理性质模型

氯化锌（II）与磷酸混合形成了基于氯化锌（II）的深共晶溶剂（DES）。傅立叶变换红外光谱法用于确定两种化合物混合时可能发生的偏移，差示扫描量热法（SDT Q600 V20.9 Build 2D）用于评估深共晶溶剂的形成。在 T = (293.15、303.15、308.15 和 313.15) K 和大气压力下测量了[ZnCl2][磷酸] 1:2.5 与甲醇、乙醇或丙醇的密度、ρ$$ \uprho $$和声速 u。过剩摩尔体积 (VmE$$ {V}_m^E $$)、等熵压缩率 (κs$$ {\kappa}_s $$)、等熵压缩率偏差 (Δκs$$ \varDelta {\kappa}_s $$)和分子间自由长度 (Lf$$ {L}_f $$)分别由密度和声速计算得出。为了拟合过剩摩尔体积和等熵压缩率偏差，我们使用了 Redlich-Kister 平滑多项式。此外，我们还使用扰动链统计关联流体理论状态方程（PC-SAFT EoS）来模拟二元混合物的密度，并使用 Schaaff 碰撞因子理论（SCFT）和 Nomoto 关系（NR）来模拟二元混合物的声速。

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分钟内获得全文去求助

来源期刊

Asia-Pacific Journal of Chemical Engineering ENGINEERING, CHEMICAL-

自引率

11.10%

发文量

111

期刊介绍： Asia-Pacific Journal of Chemical Engineering is aimed at capturing current developments and initiatives in chemical engineering related and specialised areas. Publishing six issues each year, the journal showcases innovative technological developments, providing an opportunity for technology transfer and collaboration. Asia-Pacific Journal of Chemical Engineering will focus particular attention on the key areas of: Process Application (separation, polymer, catalysis, nanotechnology, electrochemistry, nuclear technology); Energy and Environmental Technology (materials for energy storage and conversion, coal gasification, gas liquefaction, air pollution control, water treatment, waste utilization and management, nuclear waste remediation); and Biochemical Engineering (including targeted drug delivery applications).