Journal of Molecular Liquids最新文献

{"title":"Hydrophobic solvation and liquid water: A theoretical investigation using thermodynamic perturbation and integral equations theory","authors":"Umesh C. Roy ,&nbsp;Pradipta Bandyopadhyay ,&nbsp;Tomaz Urbic","doi":"10.1016/j.molliq.2025.127408","DOIUrl":"10.1016/j.molliq.2025.127408","url":null,"abstract":"<div><div>In this paper we have investigated the thermodynamic and structural properties of liquid water and hydrophobic solvation using thermodynamic perturbation theory (TPT) and integral equation theory (IET). In the study a three-dimensional Mercedes-Benz (3D MB) water model was used. 3D MB model is a coarse-grained representation of water, designed to capture essential properties of hydrogen bonding and the tetrahedral structure of liquid water. This model provides a simplified yet effective approach to studying water's unique thermodynamic and structural properties. Our study explores both pure water and the solvation of nonpolar solutes and we have found that the 3D MB model effectively captures key aspects of hydrophobic solvation, including the temperature dependence of solvation thermodynamics for noble gases. These results show qualitative agreement with experimental data, validating the model's ability to combine computational efficiency with physical accuracy. Using Kirkwood-Buff theory, we provide deeper insights into solvation dynamics and local structural changes in water induced by nonpolar solutes. This work shows that the 3D MB model is a great option for studying molecular-scale phenomena in water and hydrophobic solvation. It also establishes a foundation for extending the model to more complex systems, such as polar solutes, confined environments, and dynamic properties like diffusion and transport. The approach presented here offers broad applications across biophysics, materials science, and the chemical sciences.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127408"},"PeriodicalIF":5.3,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685802","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Slip flow of concentrated emulsions in microchannels: Effects of surface wettability","authors":"Ssu-Kai Li ,&nbsp;Bo-Sheng Lai ,&nbsp;Heng-Kwong Tsao ,&nbsp;Yu-Jane Sheng","doi":"10.1016/j.molliq.2025.127441","DOIUrl":"10.1016/j.molliq.2025.127441","url":null,"abstract":"<div><div>Concentrated emulsions in microchannels exhibit complex flow characteristics, with wall slippage often being prominent. In this work, the slip flow of monodisperse concentrated emulsions, affected by the surface wettability of channel walls, is investigated using dissipative particle dynamics simulations. The effects of surface wettability, defined by the intrinsic contact angle (CA), on wall slippage, measured by the slip velocity, are systematically examined under identical external forces. Two scenarios modifying surface wettability are considered: (i) changing wall-continuous phase affinity and (ii) changing wall-dispersed phase affinity. It is found that for various wettabilities, the flow behavior varies significantly near the wall, while essentially remaining the same away from the wall. This result can be attributed to the microstructure near the wall, which generally consists of crowded, adhered droplets rather than forming a lubricated layer. In the adsorbed layer, the apparent CA of adhered droplets differs from the intrinsic CA, and their local volume fraction differs from the bulk volume fraction. Even the same intrinsic CA, resulting from various combinations of wall-liquid affinities, may yield different microstructures and, consequently, different slip velocities. Finally, a simple model based on the sum of both wall-water and wall-oil contributions is proposed to successfully depict the simulation results.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127441"},"PeriodicalIF":5.3,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143704432","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":"A new interpretation of the Einstein-Stokes-Smoluchowski relationship based on the forced harmonic oscillator model","authors":"Fernando C.M. Freire,&nbsp;Arthur E.T. Silva,&nbsp;Adriel J. Santana","doi":"10.1016/j.molliq.2025.127427","DOIUrl":"10.1016/j.molliq.2025.127427","url":null,"abstract":"<div><div>The movement of ions in electrolytic solutions determines the conductivity of the fluid and, therefore, the impedance of the solution. Models explaining this behavior have been proposed for many years, such as circuit and diffusive models. Our modeling differs slightly from these two mentioned, but it contains all the necessary ingredients for understanding impedance and it is built upon an electro-mechanical model of damped and forced harmonic oscillation. It was possible to solve the problem analytically and obtain the dynamic behavior of the charged particles responsible for the electrical conduction of the medium, such as displacement and velocity amplitudes. We also provide a new interpretation for the Einstein-Stokes-Smoluchowski relations. Two variants of electro-mechanical model of increasing complexity are presented here in order to interprete and underline new results. The work provides a panoramic view of the dynamic behavior of the charged particles moving in an ionic fluid and, as a result, also provides extensions to the Einstein-Smoluchowski relations when analyzing viscosity, and therefore mobility and diffusion.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127427"},"PeriodicalIF":5.3,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685140","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":"High yield activated carbon from corn husk-sucrose prepared by chemical and physicochemical activation processes: Adsorption study of methylene blue dye","authors":"Aline A.R. Andrade ,&nbsp;Marcela C. Silva ,&nbsp;Lucas H.S. Crespo ,&nbsp;Tais L. Silva ,&nbsp;André L. Cazetta ,&nbsp;Lucas Spessato ,&nbsp;Vitor C. Almeida","doi":"10.1016/j.molliq.2025.127435","DOIUrl":"10.1016/j.molliq.2025.127435","url":null,"abstract":"<div><div>Activated carbons (ACs) are porous material used in adsorption processes and can be prepared from the several renewable sources. The mass yield values of ACs consist of an important parameter for their applicability and which is often neglected in the works. In this study, ACs with high yield were prepared from the mixture of renewable sources, corn husk and sucrose, as carbon precursor, using the physicochemical (H₂SO₄ and CO₂) and chemical (H₂SO₄) activation methods. ACs were prepared from a mixture of corn husk and sucrose in ratio 1:1 (m:m) and characterized from the various analysis techniques and methodologies. The results showed that AC prepared in the ratio of 1:1 (corn husk:sucrose, m:m) and chemical activation (AC_1:1-C) presented the highest yield and highest index S_BET and yield (I_SBET-Y = 18,864). This I_SBET-Y was firstly proposed herein. Additionally, the ACs prepared with sucrose showed characteristics of higher thermal stability and surface chemical characteristics close to the neutrality (pH ≈ 7.0). AC_1:1-C was applied in the adsorption study of methylene blue (MB) dye showing the monolayer adsorption maximum capacity of 199.4 mg g⁻¹, and adsorption process considered exothermic, spontaneous and governed mainly by physisorption. The results showed the possibility to increase the yield of ACs from the use the mixture of precursor containing sucrose, and which presented high adsorption capacity to MB dye.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127435"},"PeriodicalIF":5.3,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685760","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 dynamics of water nanodroplet collisions of equal size: The key role of temperature","authors":"Mauricio L. Mora Reyes,&nbsp;Javier T. Hernández,&nbsp;Leslie C. Camacho,&nbsp;M. del Pilar García Loman,&nbsp;Gerardo Odriozola","doi":"10.1016/j.molliq.2025.127397","DOIUrl":"10.1016/j.molliq.2025.127397","url":null,"abstract":"<div><div>We investigate the collision dynamics of two equal-sized nanodroplets in a vacuum using molecular dynamics simulations across various droplet sizes. To systematically characterize the outcomes, we construct an off-center distance–Weber number chart based on constant-energy simulations of small nanodroplets. The simulation results — coalescence, shattering, and separation — are mapped onto this chart. For head-on collisions, where the off-center distance is zero, the outcomes are limited to either coalescence or shattering at low and high Weber numbers, respectively. In the coalescence regime, energy conservation allows us to determine the final nanodroplet temperature by considering vapor and liquid densities, surface tension, and the enthalpy of vaporization. We find that the transition between coalescence and shattering occurs when the final temperature reaches a certain value, independent of the nanodroplet size. This insight enables the prediction of the coalescence Weber number for transition based solely on thermodynamic properties. The off-center distance–Weber number chart exhibits a size dependence. However, a simple transformation of both axes collapses the data onto a universal master curve. Furthermore, taking into account rotational energy and imposing angular momentum conservation to the equations provides an estimate of the final temperature within the coalescence region of the chart. Finally, we highlight the excellent agreement between the predictions from a general expression based on macroscopic thermodynamic properties obtained from equilibrium simulations and the results of an out-of-equilibrium collision of nanodroplets.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127397"},"PeriodicalIF":5.3,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685142","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 of thiol and dodecyl functionalized silica nanoparticles to stabilize Pickering emulsion for enhanced oil recovery","authors":"Zhe Wang ,&nbsp;Han Jia ,&nbsp;Xinbo Geng ,&nbsp;Shijie Wen ,&nbsp;Xuehao Zhang ,&nbsp;Xiaolong Wen ,&nbsp;Qiuyu Xie ,&nbsp;Pan Huang","doi":"10.1016/j.molliq.2025.127439","DOIUrl":"10.1016/j.molliq.2025.127439","url":null,"abstract":"<div><div>In recent years, silica nanoparticles (SNPs) attracted increasing attention in across various fields, especially in enhancing oil recovery (EOR). Herein, the thiol and dodecyl functionalized silica nanoparticles (fSNPs) grafted with different molar ratios of 3-mercaptopropyl trimethoxy-silane (KH590)/dodecyl trimethoxysilane (DTMS) (1:0, 1:0.2, 1:0.4, 1:0.8, 1:1.6 and 1:4.0) were successfully synthesized via a facile two-step method and subsequently employed to stabilize emulsions for EOR. The SNPs were characterized by the Fourier transform infrared spectroscopy (FTIR), energy dispersive X-ray spectrometer (EDS), thermogravimetric analysis (TGA) and transmission electron microscope (TEM). The water contact angle and interfacial tension (IFT) measurements confirmed the amphiphilicity of the fSNPs. Notably, the fSNPs (1:1.6) grafted with a moderate molar ratio of KH590/DTMS significantly decreased the IFT of n-octane/water interface from 51.0 mN/m to 15.0 mN/m. Both the optical microscopy and static multiple light scattering were utilized for systematical stability evaluation of the fSNPs-stabilized emulsions. The fSNPs (1:1.6) stabilized emulsion exhibited excellent stability and remarkable resifstance to temperature and salinity, which should be attributed to the rigid interfacial film generated by the amphiphilic fSNPs. Moreover, core-flooding experiments demonstrated that the fSNPs (1:1.6)-stabilized emulsion effectively plugged the pore throats and enhanced oil recovery by 18.63 %, confirming its excellent potential in EOR applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127439"},"PeriodicalIF":5.3,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685759","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 applications in oil and gas industry: Efficiency, toxicity, and remediation techniques","authors":"Afeez Gbadamosi ,&nbsp;Suaibu O. Badmus ,&nbsp;Kabiru Haruna ,&nbsp;Shirish Patil ,&nbsp;Muhammad Shahzad Kamal ,&nbsp;Mohamed Mahmoud ,&nbsp;Tawfik A. Saleh","doi":"10.1016/j.molliq.2025.127440","DOIUrl":"10.1016/j.molliq.2025.127440","url":null,"abstract":"<div><div>Herein, an overview of the utilization of surfactants in the petroleum industry is presented. Generally, surfactants have demonstrated sterling performance as an additive in drilling fluids, emulsification and demulsification process, corrosion inhibitors, oil remediation and enhanced oil recovery (EOR). Firstly, existing and new classes of surfactants applied in the oil and gas industry were appraised. Thereafter, the mechanism and efficiency of the surfactants during their application for various processes were assessed. From the review of literature, the molecular structure of a surfactant has a pronounced effect on the efficiency of their application in oil and gas processes. Also, the toxicity concern associated with their use and remediation techniques were elucidated. Finally, gaps in research were discerned and recommendations for future research were proffered.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127440"},"PeriodicalIF":5.3,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143704431","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":"Complexation of PFAS derivatives by scorpiand type ligands: Determination of the stability constants by DFT method","authors":"Mihály Purgel,&nbsp;Malek Sadatsharifi","doi":"10.1016/j.molliq.2025.127424","DOIUrl":"10.1016/j.molliq.2025.127424","url":null,"abstract":"<div><div>Scorpiand type macrocyclic ligands having an anthracene functionalized tail form complexes with anions like phosphate and benzoate. Their stability constants were determined by cellmetry method to determine the appropriate cell sizes used for the plane wave DFT calculations. Based on the results, some modified scorpiand ligands were studied which form stable complexes with the perfluorobutane sulfonate and perfluoropentyl acetate PFAS derivatives.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127424"},"PeriodicalIF":5.3,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143704337","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":"Full FTIR, FT-Raman assignments of natural quinine alkaloid combined with DFT and SQMFF calculations","authors":"María V. Castillo,&nbsp;Leonardo A. Pereyra,&nbsp;Pablo G. Cataldo,&nbsp;Elida Romano,&nbsp;Silvia Antonia Brandán","doi":"10.1016/j.molliq.2025.127437","DOIUrl":"10.1016/j.molliq.2025.127437","url":null,"abstract":"<div><div>Here, experimental vibrational spectra of natural quinine alkaloid have been combined with hybrid B3LYP/6-311++G** and SQMFF calculations to perform full assignments of the expected 138 vibration modes. Scaled force constants are also reported. One of two optimized structures corresponds to the experimental reported. The diminishing of scaled force constants in water is justified because both acceptors of H bonds, N atoms of quinuclidine and quinoline rings, and the O atom of O-CH₃ group are hydrated in solution. Topological properties confirm the high stability observed for quinine by using NBO calculations and reveal higher densities of three fused quinuclidine rings than the quinoline one. The high reactivity observed for quinine in aqueous solution (3.631 eV) is supported by the high <em>ω</em> value and by its solvation energy (−75.98 kJ/mol) observed in this medium. The UV spectra of quinine in ethanol show electronic and vibronic signatures when the concentration of the solution is 1 mg/mL and reveal that the positions peaks change with the concentration due to the effects of interactions.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127437"},"PeriodicalIF":5.3,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685799","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":"Mechanistic study of fouling hybrid PES-ionic liquid ultrafilter membrane during oily wastewater treatment; effect of surfactant type, salinity, and pH","authors":"Mohammad Tajik ,&nbsp;Mostafa Lashkarbolooki ,&nbsp;Majid Peyravi","doi":"10.1016/j.molliq.2025.127320","DOIUrl":"10.1016/j.molliq.2025.127320","url":null,"abstract":"<div><div>Every day, a large amount of oily wastewater is produced by various industries, which, if not treated, will bring many environmental risks. Membrane-based filtration processes showed excellent performance but suffer from fouling phenomena that severely affect membrane performance and lifespan. Even though the PES-ionic liquid hybrid ultrafilter membrane can improve the flux, rejection, and fouling resistance, the influence of wastewater conditions on the fouling phenomenon and its mechanism and type has not been evaluated yet. To reveal the type of deposition, in addition to modeling the flux data using one- and two-parameter Hermia equations, FESEM, zeta potential, interfacial tension, and contact angle before and after deposition were evaluated to reveal the mechanism and cause of deposition in two cases including the hybrid PES-ionic liquid membranes made by [C₁₂mim][Cl] and [C₁₈mim][Cl] ionic liquids, named M5-CL12 and M0.5-CL18, respectively. To achieve the goal, effluents were prepared with different types of surfactants (from three families of anionic, cationic, and non-ionic) and in different salinities of sodium chloride (10, 50, and 100 mM) and acidic and alkaline pH. Implementing alterations in wastewater leads to modifications in wastewater properties like zeta potential and average particle size, which significantly affect particle-membrane interactions, including electrostatic interactions, and subsequently impact fouling. In addition, the effect of the chain length of ionic liquids induced on the membrane in different states was investigated. M5-CL12 membrane had higher flux in all conditions except for the alkaline solution (pH = 11). Fouling in the one-parameter state was primarily due to cake layer formation, while in the two-parameter state, cake-complete blocking and cake-intermediate blocking mechanisms were dominant. The fouling mechanism is mainly affected by the surface charge, particle size, and the propensity of particles to adhere to the membrane surface, determining the type of fouling observed. The membranes showed their best performance for oily effluents containing anionic surfactants, no salinity, and high pH with a flux of 496.03 L/m².h and 505.95 L/m².h for M5-CL12 and M0.5-CL18 membranes.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127320"},"PeriodicalIF":5.3,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143704332","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}