Journal of Molecular Liquids最新文献

{"title":"Molecular insights into dual competitive modes of CH4/CO2 in shale nanocomposites: Implications for CO2 sequestration and enhanced gas recovery in deep shale reservoirs","authors":"Qiujie Chen ,&nbsp;Liang Huang ,&nbsp;Qin Yang ,&nbsp;Zhenyao Xu ,&nbsp;Baohua Tian ,&nbsp;Xinni Feng ,&nbsp;Xingdong Qiu ,&nbsp;Lu Wang ,&nbsp;Yisheng Liu ,&nbsp;Zhengfu Ning ,&nbsp;Bei Liu","doi":"10.1016/j.molliq.2024.126359","DOIUrl":"10.1016/j.molliq.2024.126359","url":null,"abstract":"<div><div>CO₂ enhanced shale gas recovery has significant potential for improving the recovery rate of adsorbed gas and facilitating the geological sequestration of CO₂. Nevertheless, the feasibility and microscopic mechanisms of CO₂ enhanced gas recovery in deep shale gas reservoirs remain to be elucidated. In this study, a quartz-kerogen slit model was constructed to represent the shale composite nanopores of deep shale reservoirs. Utilizing the grand canonical Monte Carlo and molecular dynamics methods, the adsorption and diffusion behavior of CH₄, CO₂ and their mixtures was investigated under high-temperature and high-pressure conditions representative of deep shale reservoirs. The influences of temperature, pressure and aperture size were analyzed. The microscopic mechanisms governing the CH₄/CO₂ competitive adsorption in deep shale nanopores were uncovered by considering the competitive interactions between different rock constituents and quantifying the various gas storage states. The results show that the adsorption capacity of CO₂ is greater than that of CH₄ under the deep shale reservoir conditions. The replacement efficiency of CH₄ by CO₂ is higher in small shale pores. High temperature has a more significant negative impact on the adsorption of CO₂ compared to that of CH₄. Compared to mid-deep shale reservoirs, the nanopores of deep shale reservoirs have a higher proportion of free CH₄/CO₂ states. Quartz exhibits greater affinity for CH₄/CO₂ than kerogen, but kerogen possesses a larger specific surface area, resulting in a higher adsorption capacity per unit volume. The hierarchy of CH₄/CO₂ diffusion capacity in various storage states is as follows: dissolved gas in the kerogen matrix &lt; adsorbed gas on the quartz surface &lt; adsorbed gas on the kerogen surface &lt; free gas in the pore center. This study improves the understanding of CO₂ enhanced gas recovery in deep shale gas reservoirs.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"415 ","pages":"Article 126359"},"PeriodicalIF":5.3,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657295","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Surfactant-enhanced dispersion stability of cellulose nanocrystals and enhanced oil recovery performance","authors":"Cailing Zheng ,&nbsp;Zi Wang ,&nbsp;Xinying Zhang ,&nbsp;Yanping Wang ,&nbsp;Longli Zhang","doi":"10.1016/j.molliq.2024.126357","DOIUrl":"10.1016/j.molliq.2024.126357","url":null,"abstract":"<div><div>Cellulose nanocrystals (CNCs) have attracted more and more attention in EOR. CNCs are abundant and renewable, with nanoscale dimensions, excellent rheological properties, and easy-to-modify surface properties. However, the colloid stability of CNCs under high salinity conditions is poor, which limits their application in enhanced oil recovery (EOR). In order to improve the stability of CNCs in the salt environment, the effect of the mixed system of sodium dodecyl benzenesulfonate (SDBS) and polyoxyethylene sorbitan monooleate (Tween 80) on the dispersion stability of CNCs in the presence of different valence salt ions was investigated systematically. The dispersion stability of CNCs was investigated by using the ζ-potential and dynamic light scattering (DLS) techniques. The mixed surfactants improved the dispersion stability of CNCs within the studied salt ion concentration range (Na⁺ ≤ 300 mM, Ca²⁺ ≤ 10 mM, Mg²⁺ ≤ 10 mM). The stabilization mechanism of CNCs was explained by the electrostatic effect and spatial stabilization effect. In the presence of salt ions, the adsorption behavior of mixed surfactants on the surface of CNCs in the presence and absence of crude oil was revealed through molecular dynamics (MD) simulations. Microscopic displacement experiments indicated that due to the small particle size of CNCs in salt environments, the pores were not blocked, resulting in a significant improvement in the oil displacement performance.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"415 ","pages":"Article 126357"},"PeriodicalIF":5.3,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142571800","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and evaluation of anticorrosive properties of cationic benzenesulphonamide surfactants on carbon steel under sweet conditions: Empirical and computational investigations","authors":"Kamal Shalabi ,&nbsp;Hany M. Abd El-Lateef ,&nbsp;Mohamed M. Hammouda ,&nbsp;Ahmed H. Tantawy","doi":"10.1016/j.molliq.2024.126363","DOIUrl":"10.1016/j.molliq.2024.126363","url":null,"abstract":"<div><div>In this study, three cationic surfactants bearing a benzenesulphonamide moiety as corrosion inhibitors (PSA-8, PSA-10, PSA-12) were synthesized using a straightforward two-step process. Their chemical structures were investigated via spectroscopic tools such as ¹H and ¹³C NMR. The surface activity of as-prepared cationic surfactants was examined. To evaluate the effectiveness of these surfactants in the corrosion protection of carbon steel pipelines (C1018-steel) in a CO₂-3.5 % NaCl environment, several techniques were used, including electrochemical measurements (potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) techniques), surface morphology examinations applying X-ray photoelectron spectroscopy (XPS) analysis, density functional theory (DFT) calculations, and Monte Carlo (MC) simulations. Notably, the corrosion efficiency of the PSA surfactants was compared with previously reported cationic surfactants containing the CN group (i.e., an electron-withdrawing group). The experimental results showed excellent inhibition performance of the PSA surfactants, with inhibition capacities ranging from 92.8 % to 97.0 %. This indicates that removing the CN group has significantly enhanced the corrosion inhibition efficiency, shedding light on the electronic effect<!--> <!-->as well as the adsorption and corrosion processes. Analysis of the Tafel data indicated that these surfactants functioned as mixed-type inhibitors and followed the Langmuir isotherm model in their adsorption on the carbon steel interface and the corrosive medium. XPS analysis confirmed the establishment of a shielding barrier at the interface of the carbon steel. DFT calculations were employed to establish the correlations between theoretical parameters and experimental observations, thereby validating their connection. Moreover, the employment of MC simulations validated the efficacy of the adsorption properties of the synthesized surfactants on the iron (1<!--> <!-->1<!--> <!-->0) surface. Ultimately, this investigation provides substantial insights into the development and formulation of bioactive inhibitors characterized by their potent inhibitory effectiveness.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"415 ","pages":"Article 126363"},"PeriodicalIF":5.3,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142571795","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comparison of liquid–liquid phase equilibrium behavior of acetonitrile–water system using choline chloride salt and water-based deep eutectic solvent","authors":"Safie Farahi ,&nbsp;Hamid Reza Mortaheb ,&nbsp;Babak Mokhtarani ,&nbsp;Kourosh Tabar Heydar","doi":"10.1016/j.molliq.2024.126330","DOIUrl":"10.1016/j.molliq.2024.126330","url":null,"abstract":"<div><div>The liquid–liquid equilibrium (LLE) data for the ternary systems of (acetonitrile (ACN) + water (W) + choline chloride <strong>(</strong>ChCl)) and (ACN + W + water-based deep eutectic solvent (WDES) consisting of ChCl:W (1:3)) were measured at 298 K. The consistency of tie-lines was verified by the Bachman and Othmer–Tobias correlations. ChCl as an organic salt and its WDES (within the water content range of less than 50 w%) as green extractants represent feasible performances in terms of selectivity and distribution coefficients for separation of water from acetonitrile-water system in comparison to other inorganic salts and hydrophobic DESs. ChCl in the (ACN + W + ChCl) system can separate water from the solution in the form of hydrate ions while WDES in the (ACN + W + WDES) system tends to absorb water by intermolecular forces. The experimental data of the (ACN + W + ChCl) system was correlated using the symmetric electrolyte non-random two liquid (e-NRTL) model while the equilibrium data of the (ACN + W + WDES) system was correlated using NRTL and universal quasi-chemical activity coefficient (UNIQUAC) models. ChCl in the form of salt represents a better separation performance than WDES for water removal from the acetonitrile mixture. Meanwhile, WDES might be considered to be superior compared to ChCl in terms of regeneration energy consumption and operating considerations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"415 ","pages":"Article 126330"},"PeriodicalIF":5.3,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142593512","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel synthesis of GG-g-PAN based hydrolyzed products exclusion of congo red and methylene blue dyes undertaken aqueous medium for spectroscopic investigations","authors":"Ishika Pal ,&nbsp;Lalita Chopra ,&nbsp;Sasireka Rajendran ,&nbsp;P. Lalitha ,&nbsp;Kaushik Pal ,&nbsp;Nidhi Asthana ,&nbsp;María Gabriela Paraje","doi":"10.1016/j.molliq.2024.126346","DOIUrl":"10.1016/j.molliq.2024.126346","url":null,"abstract":"<div><div>Untreated industrial waste discharged to the surrounding water streams comprises of harmful contaminants which can harm the environment. In this work, GG-g-PAN and hydrolyzed grafted copolymers were tested for their ability to remove Congo-red (CR) and methylene blue (MB) dyes from water. GG was modified through graft copolymerization of acrylonitrile (AN) and subsequent hydrolysis to attain the GG-<em>g</em>-2HPAN and GG-<em>g</em>-4HPAN respectively. Physico-chemical changes and surface morphology were elucidated by x-ray diffraction (XRD), scanning electron microscopy (SEM), high-resolution scanning electron microscopy (HR-TEM), thermogravimetric analysis (TGA), energy dispersive x-ray spectroscopy (EDS), Fourier transform infrared spectroscopy (FTIR) and swelling. In relation to different process variables, the adsorption capacity for CR and MB dyes was investigated and modelled using suitable adsorption isotherms and kinetic models. The highest adsorption capacity exhibited by GG-g-4HPAN was 81% for congo red and 94.31% for methylene blue dye. The Langmuir isotherm, pseudo-second-order KM, Boyd’s KM, Elovich KM and WM IPD model were the best-fitted models for the adsorption equilibria and kinetic data respectively. Reusability studies were carried out for four consecutive cycles to comprehend environmental sustainability.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126346"},"PeriodicalIF":5.3,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655191","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The adsorption of p-hydroxybenzoic acid on graphene oxide under different pH and in-situ desorption in direct current electric field","authors":"Pengcheng Zou,&nbsp;Sisi Cheng,&nbsp;Xueyu Wang,&nbsp;MingJun Chen,&nbsp;Xiaoxuan Wei,&nbsp;Guangcai Ma,&nbsp;Haiying Yu","doi":"10.1016/j.molliq.2024.126369","DOIUrl":"10.1016/j.molliq.2024.126369","url":null,"abstract":"<div><div>The development and ongoing optimization of measures to reduce and eliminate <em>p</em>-hydroxybenzoic acid (<em>p</em>-HBA) in industrial wastewater are significant due to its potential carcinogenic effect and bio-recalcitrant. Graphene oxide (GO) is an ideal adsorbent for removing aromatic acids and achieving adsorbent recovery and resource conservation. In this study, the adsorption properties of <em>p</em>-HBA onto GO at different pH values and the regeneration mechanism of adsorbent under varying electric field intensities were analyzed using molecular dynamics (MD) simulation. The simulation results demonstrate that GO exhibits preferable adsorption capabilities for <em>p</em>-HBA at low pH, and van der Waals (vdW) interaction plays a leading role. However, the adsorption stability decreases at high pH (particularly pH &gt; 9.3) with most <em>p</em>-HBA desorption from the GO surface. When an electric field of 1.0 V/nm is applied to the acidic system (HGO_HBA_HBA⁻), the total adsorption interaction energy between GO and <em>p</em>-HBA decreases but remains high (−1836.93 kJ/mol). When a 0.6 V/nm electric field is added to the alkaline system (GO²⁻_HBA²⁻), the vdW and electrostatic interaction energies are recorded as −35.34 kJ/mol and 3546.97 kJ/mol. The vdW interaction is weak, and electrostatic repulsion increases, facilitating the desorption of <em>p</em>-HBA from the GO surface. This work aims to share insights into the microscopic removal mechanism of <em>p</em>-HBA on the GO surface under different pH values and provide a theoretical perspective on the regeneration mechanism of GO.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"415 ","pages":"Article 126369"},"PeriodicalIF":5.3,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142561240","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular mechanism and process of efficient separation of tert-butanol and water azeotrope using tetraethylammonium chloride-based deep eutectic solvents","authors":"Jun Li,&nbsp;Renting Li,&nbsp;Suying Chu,&nbsp;Xuebin Liu,&nbsp;Lei Li,&nbsp;Zhanhua Ma,&nbsp;Lanyi Sun","doi":"10.1016/j.molliq.2024.126343","DOIUrl":"10.1016/j.molliq.2024.126343","url":null,"abstract":"<div><div>Tert-butanol (TBA) is a crucial solvent in the chemical and pharmaceutical industries. However, an azeotrope forms with water during its production process, making separation via traditional distillation methods challenging. This study employed the COSMO-Segment Activity Coefficient (COSMO-SAC) model to screen deep eutectic solvents (DESs) for the separation of the TBA-water azeotrope via extractive distillation (ED). Three DESs were selected and prepared: DES1 (tetraethylammonium chloride (TEAC): acetamide (1:2 M ratio)), DES2 (TEAC: ethylene glycol (EG) (1:2 M ratio)), and DES3 (TEAC: imidazole: EG (1:2:1 M ratio)). Vapor-liquid equilibrium (VLE) data for the TBA-water-DES systems were measured at 101.3 kPa. The results indicated that at 20 % (mole fraction) DES, all DESs disrupted the azeotrope, with DES3 proving the most effective. The Non-Random Two-Liquid (NRTL) model accurately fitted the experimental data. Quantum chemical analysis showed stronger interactions between the DES and water compared to TBA, leading to the disruption of the azeotrope. Process optimization of DES3-ED, using total annual cost (TAC) as the objective function, revealed significantly better economic performance compared to the conventional EG-ED process.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"415 ","pages":"Article 126343"},"PeriodicalIF":5.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554416","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Phase behavior and biological activity of lyotropic liquid crystal systems doped with 1,2,3-triazole derivative","authors":"Natalia Selivanova ,&nbsp;Marina Shulaeva ,&nbsp;Alexandra Voloshina ,&nbsp;Vyacheslav Semenov","doi":"10.1016/j.molliq.2024.126352","DOIUrl":"10.1016/j.molliq.2024.126352","url":null,"abstract":"<div><div>Heterocyclic compounds are important for the synthesis of pharmaceuticals, especially substituted triazoles, which have high biological activity. The development of approaches to the creation of delivery systems for bioactive heterocyclic compounds is of particular importance for improving the biopharmaceutical aspects of therapy. In this work, we report synthesis and characterization of a new 1,2,3-triazole: ethyl 2-((1-decyl-1H-1,2,3-triazol-4-yl)methyl)-3-oxobutanoate (TR). The efficient incorporation into lyotropic mesophases as a drug delivery platform demonstrated. Polarized optical microscopy studies confirmed formation of a lyotropic mesophase in the binary P123/TR system as well as in tertiary systems with added water, ethanol, and DMSO. This allows to dope 5 % of triazole into lyomesophases. IR and UV spectroscopy studies detected intermolecular interactions occurring in the P123/TR system. Release of TR from binary and tertiary lyomesophases was studied. Impacts of composition and temperature on the release time were analyzed. Evaluation of cytotoxicity to M-Hela and HuTu-80 cancer lines and Chang Liver living cells revealed antitumor properties of the studied substituted 1,2,3-triazole. The lowest IC₅₀ of TR is 57 μg·mL⁻¹ toward HuTu-80. This is at the level of the reference drug Fluconazol. For the P123/DMSO/TR LLC system in concentration range of 31.3–124 µg·ml⁻¹, the viability percentage of liver cells is comparable to those of cancer cells. These results demonstrate the potential opportunity for application LLC P123/DMSO used as a TR delivery for and enhance its antitumor effect.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"415 ","pages":"Article 126352"},"PeriodicalIF":5.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142553531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of the advancing contact angle on coal particle–bubble detachment at the mesoscopic scale","authors":"Bo Hao ,&nbsp;Minqiang Fan ,&nbsp;Zhihong Li ,&nbsp;Haipeng Li ,&nbsp;Panpan Fan ,&nbsp;Lianping Dong ,&nbsp;An Liu","doi":"10.1016/j.molliq.2024.126351","DOIUrl":"10.1016/j.molliq.2024.126351","url":null,"abstract":"<div><div>Improving particle–bubble adhesion stability and reducing particle–bubble detachment are crucial in froth flotation processes. In this study, a nonequilibrium molecular dynamics approach is applied to investigate the dynamic detachment process of low-rank coal particles adhering with/without a collector from bubbles under different pull forces at the mesoscopic scale. Results indicate that a collector oil film on the surface of a low-rank coal particle can considerably increase the advancing contact angle and counteract the contraction of the three-phase contact line, enabling the particle to withstand a greater detachment force. Conversely, the residual water clusters on the particle surface tend to cause contraction of the contact line. Force analysis of the liquid surrounding the particle and the contact line indicates that the maximum static capillary force between the particle and the bubble is equivalent to the capillary force when the bending angle of the liquid surface reaches the advancing contact angle. When the bending angle of the liquid surface exceeds the forward contact angle, the force on the liquid around the contact line becomes unbalanced, causing the contact line to move to decrease the bending angle of the liquid surface and restore balance to the surrounding liquid. Hence, on mesoscopic scales of ten to tens of nanometers, the advancing contact angle still determines particle–bubble detachment. The study of particle–bubble detachment mechanisms at the mesoscopic scale is expected to establish a relation between microscopic mechanisms at the molecular scale and macroscopic experimental studies at the micrometer to millimeter scale.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"415 ","pages":"Article 126351"},"PeriodicalIF":5.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554414","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Research on separation of higher-rank phenols from coal tar: A combination of liquid-liquid extraction experiments and mechanism analysis","authors":"Houchun Yan ,&nbsp;Yujie Zhen ,&nbsp;Anle Zhang ,&nbsp;Tao Li ,&nbsp;Wenxue Lu ,&nbsp;Qingsong Li","doi":"10.1016/j.molliq.2024.126366","DOIUrl":"10.1016/j.molliq.2024.126366","url":null,"abstract":"<div><div>To separate higher-rank phenols from coal tar model compound, the quantum chemistry calculation, solvent power, and selectivity analysis evaluated the separation efficiency of polyols as solvents, and the liquid–liquid equilibrium data of toluene + {4-ethylphenol, 2-allylphenol, guaiacol, or 2-isopropylphenol} + ethylene glycol were measured in 303.2 K and 101.3 kPa. The distribution coefficient and separation factor were calculated to compare the efficiency of extracting different phenols using ethylene glycol. The molecular dynamics (MD) method investigated the mechanism of extraction of phenols by ethylene glycol, and the results are consistent with the experimental results, indicating that ethylene glycol can be used as an extractant for the extraction of higher-rank phenols from coal tar, and the extraction effect in the 4-ethylphenol-toluene system is the best. The non-bonded interaction energy, radial distribution function, and self-diffusion coefficient were discussed, which shows that the interaction force between phenols and ethylene glycol is mainly provided by electrostatic force.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"415 ","pages":"Article 126366"},"PeriodicalIF":5.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554421","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}