Tammisetty Ankaiah, Sreenivasulu Karlapudi, Shaik Nagulshareef, Sridhar Battuluri, Doupati Bala Karuna Kumar, Kasibhatta Siva Kumar, Indra Bahadur*, Ariel Hernández, Faruq Mohammad, Ahmed Abdullah Soleiman and Neelam Yugandhar Sreedhar*,
{"title":"乳酸乙酯与取代乙醇或乙酸乙酯之间的相互作用:热力学、傅立叶变换红外光谱、DFT 方法和 PC-SAFT EoS 研究","authors":"Tammisetty Ankaiah, Sreenivasulu Karlapudi, Shaik Nagulshareef, Sridhar Battuluri, Doupati Bala Karuna Kumar, Kasibhatta Siva Kumar, Indra Bahadur*, Ariel Hernández, Faruq Mohammad, Ahmed Abdullah Soleiman and Neelam Yugandhar Sreedhar*, ","doi":"10.1021/acs.jced.3c00344","DOIUrl":null,"url":null,"abstract":"<p >In the present study, measurements of the experimental density (ρ), speed of sound (<i>c</i>), and refractive index (<i>n</i><sub>D</sub>) of binary liquid mixtures of ethyl lactate (EL) with 2-aminoethanol (2-AE), 2-chloroethanol (2-CE), and ethyl acetate (EA) have been carried out within the temperature range from 298.15 to 323.15 K with an interval of 5 K and at 0.1 MPa. Excess volume (<i>V</i><sup>E</sup>), isentropic compressibility (<i>k</i><sub>s</sub>), excess isentropic compressibility (<i>k</i><sub>s</sub><sup>E</sup>), and excess refractive index (<i>n</i><sub>D</sub><sup>E</sup>) for the above liquid mixtures were calculated from the experimental measurements and they were correlated with the Redlich–Kister equation. Also, we obtained good fitting results in the computation of the density with perturbed chain statistical associating fluid theory equation of state and predictive results in the computation of the refractive index and speed of sound with several mixing rules and Nomoto’s relation, respectively. Further, we measured the Fourier-transform infrared (FT-IR) spectral data of pure liquids and their mixtures at different concentrations and simulated the molecular interactions using density functional theory (DFT) calculations for the 3 sets of binary systems with the ADF 2020.102 package at the GGA BP86-D3 level of theory with TZP. Apart from these, the type and nature of molecular interactions and structural effects were studied between the component molecules with the aid of excess thermodynamic properties, FT-IR measurements, and DFT calculations.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":null,"pages":null},"PeriodicalIF":2.0000,"publicationDate":"2024-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.3c00344","citationCount":"0","resultStr":"{\"title\":\"Interactions between Ethyl Lactate and Substituted Ethanols or Ethyl Acetate: Thermodynamic, FT-IR Spectroscopic, DFT Method, and PC-SAFT EoS Studies\",\"authors\":\"Tammisetty Ankaiah, Sreenivasulu Karlapudi, Shaik Nagulshareef, Sridhar Battuluri, Doupati Bala Karuna Kumar, Kasibhatta Siva Kumar, Indra Bahadur*, Ariel Hernández, Faruq Mohammad, Ahmed Abdullah Soleiman and Neelam Yugandhar Sreedhar*, \",\"doi\":\"10.1021/acs.jced.3c00344\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >In the present study, measurements of the experimental density (ρ), speed of sound (<i>c</i>), and refractive index (<i>n</i><sub>D</sub>) of binary liquid mixtures of ethyl lactate (EL) with 2-aminoethanol (2-AE), 2-chloroethanol (2-CE), and ethyl acetate (EA) have been carried out within the temperature range from 298.15 to 323.15 K with an interval of 5 K and at 0.1 MPa. Excess volume (<i>V</i><sup>E</sup>), isentropic compressibility (<i>k</i><sub>s</sub>), excess isentropic compressibility (<i>k</i><sub>s</sub><sup>E</sup>), and excess refractive index (<i>n</i><sub>D</sub><sup>E</sup>) for the above liquid mixtures were calculated from the experimental measurements and they were correlated with the Redlich–Kister equation. Also, we obtained good fitting results in the computation of the density with perturbed chain statistical associating fluid theory equation of state and predictive results in the computation of the refractive index and speed of sound with several mixing rules and Nomoto’s relation, respectively. Further, we measured the Fourier-transform infrared (FT-IR) spectral data of pure liquids and their mixtures at different concentrations and simulated the molecular interactions using density functional theory (DFT) calculations for the 3 sets of binary systems with the ADF 2020.102 package at the GGA BP86-D3 level of theory with TZP. Apart from these, the type and nature of molecular interactions and structural effects were studied between the component molecules with the aid of excess thermodynamic properties, FT-IR measurements, and DFT calculations.</p>\",\"PeriodicalId\":42,\"journal\":{\"name\":\"Journal of Chemical & Engineering Data\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.0000,\"publicationDate\":\"2024-03-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.3c00344\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical & Engineering Data\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.jced.3c00344\",\"RegionNum\":3,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical & Engineering Data","FirstCategoryId":"1","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.jced.3c00344","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Interactions between Ethyl Lactate and Substituted Ethanols or Ethyl Acetate: Thermodynamic, FT-IR Spectroscopic, DFT Method, and PC-SAFT EoS Studies
In the present study, measurements of the experimental density (ρ), speed of sound (c), and refractive index (nD) of binary liquid mixtures of ethyl lactate (EL) with 2-aminoethanol (2-AE), 2-chloroethanol (2-CE), and ethyl acetate (EA) have been carried out within the temperature range from 298.15 to 323.15 K with an interval of 5 K and at 0.1 MPa. Excess volume (VE), isentropic compressibility (ks), excess isentropic compressibility (ksE), and excess refractive index (nDE) for the above liquid mixtures were calculated from the experimental measurements and they were correlated with the Redlich–Kister equation. Also, we obtained good fitting results in the computation of the density with perturbed chain statistical associating fluid theory equation of state and predictive results in the computation of the refractive index and speed of sound with several mixing rules and Nomoto’s relation, respectively. Further, we measured the Fourier-transform infrared (FT-IR) spectral data of pure liquids and their mixtures at different concentrations and simulated the molecular interactions using density functional theory (DFT) calculations for the 3 sets of binary systems with the ADF 2020.102 package at the GGA BP86-D3 level of theory with TZP. Apart from these, the type and nature of molecular interactions and structural effects were studied between the component molecules with the aid of excess thermodynamic properties, FT-IR measurements, and DFT calculations.
期刊介绍:
The Journal of Chemical & Engineering Data is a monthly journal devoted to the publication of data obtained from both experiment and computation, which are viewed as complementary. It is the only American Chemical Society journal primarily concerned with articles containing data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials, including complex mixtures of known compositions. While environmental and biological samples are of interest, their compositions must be known and reproducible. As a result, adsorption on natural product materials does not generally fit within the scope of Journal of Chemical & Engineering Data.