Journal of Molecular Liquids最新文献

{"title":"Investigation of the structure, electronic properties and bioactivity of indeno[1,2-b]indolones synthesized via ZrO₂/CuO nanocomposites: a comprehensive study using 2D NMR spectroscopy, DFT analysis and molecular docking","authors":"Azam Moazeni Bistgani,&nbsp;Erfan Ansari,&nbsp;Leila Moradi","doi":"10.1016/j.molliq.2025.128563","DOIUrl":"10.1016/j.molliq.2025.128563","url":null,"abstract":"<div><div>In this study, a green and low-cost ZrO₂/CuO nanocomposite (ZrO₂/CuO NC) was synthesized via a simple co-precipitation method and employed as a heterogeneous catalyst for the one-pot and multi-component synthesis of indeno[1,2-<em>b</em>]indolone derivatives. The catalyst, composed of spherical nanoparticles with an average diameter of approximately 38 nm, facilitated the reactions with high product yields, remarkable atom economy and excellent recyclability and showing less than a 10 % decrease in yield after five consecutive cycles. The structures and purities of the synthesized derivatives were confirmed using conventional methods and advanced techniques, including 2D NMR and mass spectrometry. To theoretically evaluate the bioactive potential of the compounds, molecular docking studies were conducted to assess their interactions with protein 3C13, a well-studied therapeutic target associated with breast cancer. The results indicated that compound <strong>4</strong> <strong>g</strong> forms stable and effective interactions with this protein and can inhibit its enzymatic activity. Finally, DFT-based theoretical calculations using the PBE functional with Grimme's dispersion corrections provided complementary insights into the electronic structure and reactivity of the compounds, corroborating the other findings.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128563"},"PeriodicalIF":5.2,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216978","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":"Probing the effect of acidic NH and C(2)-H protons of imidazolium cation on ionic liquids thermal decomposition","authors":"Ilya Nikolaev,&nbsp;Alexander Kachmarzhik,&nbsp;Dmitrii Bolmatenkov,&nbsp;Semen Lapuk,&nbsp;Alexander Gerasimov","doi":"10.1016/j.molliq.2025.128588","DOIUrl":"10.1016/j.molliq.2025.128588","url":null,"abstract":"<div><div>Knowledge of thermal stability and understanding how it depends on the structure are crucial for practical application of ionic liquids (ILs). Most studies dedicated to structure–thermal stability relationships separately consider two subclasses of ILs – aprotic and protic ones, which differ from each other by the presence of an acidic proton in the structure. In contrast, comparative studies of thermal stability of both ILs classes are much less common in the literature. The effect of acidic protons on the kinetics of thermal decomposition of imidazolium-based ILs has been aimed to study within the framework of current research. For this purpose, we have selected four ILs that are composed of the same anion but a cation with changing amounts of N<img>H and C(2)-H acidic protons. The treatment of thermogravimetric analysis (TGA) data in terms of isoconversional methodology has allowed us to evaluate relative reactivities of ILs under consideration. TGA coupled with infrared spectroscopy (IR) of gaseous products has been performed in order to gain mechanistic insights into the acceleration effect of acidic protons. Taking into account both kinetic and mechanistic data, we have suggested the explanation of the effect of N<img>H and C(2)-H acidic protons on the thermal stability of imidazolium ionic liquids.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128588"},"PeriodicalIF":5.2,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154225","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":"Surface property-driven nanoscale rheological behavior of kaolinite: a molecular dynamics study","authors":"Jinsong Shen ,&nbsp;Xiongying Ma ,&nbsp;Mingyue Chen ,&nbsp;Yu Liu ,&nbsp;Hemei Sun ,&nbsp;Xin Kang","doi":"10.1016/j.molliq.2025.128582","DOIUrl":"10.1016/j.molliq.2025.128582","url":null,"abstract":"<div><div>Understanding the nanoscale rheological behavior exhibited by clay suspensions is crucial for the safety of engineering applications. However, experimental investigations at nanoscale are severely constrained by inherent limitations and the intricate interplay between clay surface properties and the intricate microstructure of these systems. This investigation utilizes molecular dynamics simulations to illuminate the fundamental rheological phenomena governing the behavior of kaolinite-water systems. The study focuses on exploring the impact of variations in kaolinite surface characteristics on rheological manifestations by employing parallel pore models incorporating diverse kaolinite surface configurations. Equilibrium molecular dynamics (EMD) and nonequilibrium molecular dynamics (NEMD) simulations were conducted to investigate the physical properties of kaolinite under zero shear conditions and various shear rates, respectively. The wettability of different surfaces of kaolinite leads to a regular distribution of water molecules, affecting the pore spacing after EMD equilibrium, resulting in differences in water molecule self-diffusion coefficient and viscosity, exhibiting a small pore effect. In the simulation, the interaction between two parallel kaolin particles was determined to weaken with increasing separation distance. Non equilibrium molecular dynamics (NEMD) simulations were used to analyze the migration of water molecules under shear in different pore types. The viscosity of water molecules is affected by shear rate and separation distance and decreases to varying degrees as they increase. Finally, the yield stress of kaolinite particles was calculated using the Bingham model. These findings provide important insights for evaluating the influence of different surfaces of kaolinite on its rheological properties and assessing the yield stress of kaolinite suspensions.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128582"},"PeriodicalIF":5.2,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154226","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":"Experimental investigation of silica nanoparticle morphology on interfacial properties, diffusion behavior, and oil recovery in carbonate reservoirs: Insights into spherical and rod-shaped particles","authors":"Seyyed Hadi Riazi,&nbsp;Elnaz Khodapanah,&nbsp;Seyyed Alireza Tabatabaei-Nezhad","doi":"10.1016/j.molliq.2025.128557","DOIUrl":"10.1016/j.molliq.2025.128557","url":null,"abstract":"<div><div>Carbonate reservoirs pose substantial challenges for enhanced oil recovery (EOR) due to their heterogeneous structure and predominantly oil-wet nature. This study explores the influence of silica nanoparticle morphology, spherical versus rod-shaped, on key EOR mechanisms, specifically wettability alteration and interfacial tension (IFT) reduction, under reservoir-representative conditions. Silica nanoparticles were synthesized via the sol–gel method and dispersed in nanofluids at concentrations ranging from 0.01 to 0.2 wt%. A comprehensive set of experiments, including static contact angle measurements, pendant drop IFT tests, dynamic IFT monitoring, zeta potential analysis, and core flooding tests, was conducted at temperatures up to 80 °C and pressures up to 2000 psi.</div><div>Results demonstrated that rod-shaped nanoparticles were more effective in reducing contact angle (from 152° to 35°) and IFT (from 25.6 to 9.6 mN/m) compared to their spherical counterparts. Zeta potential measurements confirmed the superior stability of rod-shaped nanofluids and stronger electrostatic interactions with carbonate rock surfaces, facilitating improved nanoparticle adsorption and wettability alteration toward more water-wet conditions. Dynamic IFT analysis revealed that nanoparticle morphology significantly influenced interfacial adsorption kinetics and diffusion behavior. Rod-shaped nanoparticles exhibited higher surface concentration (8.51 × 10⁻⁷ mol/m²), greater diffusion coefficients, and higher activation energy barriers for desorption, indicating more stable interfacial adsorption.</div><div>Core flooding experiments at the optimal nanoparticle concentration (0.2 wt%) confirmed these findings, showing oil recovery enhancements of 18 % and 14 % for rod-shaped and spherical nanoparticles, respectively. These improvements were attributed to enhanced wettability alteration, IFT reduction, and flow diversion within the carbonate matrix.</div><div>This work presents the first comprehensive evaluation of silica nanoparticle morphology under realistic reservoir temperature and pressure conditions in carbonate formations. While previous studies have primarily focused on particle size and concentration, this study uniquely highlights particle shape as a critical yet underexplored parameter influencing interfacial behavior and EOR efficiency. These findings offer valuable guidance for designing next-generation nanofluids for optimized EOR performance.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128557"},"PeriodicalIF":5.2,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154147","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":"Thermodynamic properties of ZrCl4 with LiCl, NaCl, KCl, CsCl, MgCl2, and UCl3 for molten salt reactor applications","authors":"Jack A. Wilson ,&nbsp;Mina Aziziha ,&nbsp;Juliano Schorne-Pinto ,&nbsp;Aiswarya Padinhare Manissery ,&nbsp;Jorge Paz Soldan Palma ,&nbsp;Clara M. Dixon ,&nbsp;Ronald E. Booth ,&nbsp;Hunter B. Tisdale ,&nbsp;Yunping Zhoujin ,&nbsp;Dmitry S. Maltsev ,&nbsp;Sheng Dai ,&nbsp;Phillip W. Halstenberg ,&nbsp;Silu Huang ,&nbsp;Rongying Jin ,&nbsp;Hans-Conrad zur Loye ,&nbsp;Theodore M. Besmann","doi":"10.1016/j.molliq.2025.128578","DOIUrl":"10.1016/j.molliq.2025.128578","url":null,"abstract":"<div><div>A set of self-consistent Gibbs energy functions has been developed to describe the thermochemical behavior of the major reactive fission product ZrCl₄ with key components in chloride molten salt reactors (MSRs): LiCl–ZrCl₄, NaCl–ZrCl₄, KCl–ZrCl₄, CsCl–ZrCl₄, MgCl₂–ZrCl₄ and UCl₃–ZrCl₄. Low ZrCl₄ concentration phase equilibria most relevant to MSR applications have been confirmed via differential scanning calorimetry for NaCl–ZrCl₄, and X-ray diffraction analysis performed on equilibrated samples of NaCl–ZrCl₄, KCl–ZrCl₄, MgCl₂–ZrCl₄, and UCl₃–ZrCl₄. Within the framework of the modified quasi-chemical model in the quadruplet approximation, extrapolations of pseudo-binary models were generated to represent KCl–MgCl₂–ZrCl₄, KCl–NaCl–ZrCl₄, and MgCl₂–NaCl–ZrCl₄, which show agreement with phase equilibria data where available without the use of ternary interaction parameters. The optimized thermodynamic descriptions for these systems and others are available in the open-source compendium <em>Molten Salt Thermal Properties Database – Thermochemical (MSTDB–TC).</em></div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128578"},"PeriodicalIF":5.2,"publicationDate":"2025-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154146","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 in thin films of 6BT liquid crystal","authors":"Anna Drzewicz ,&nbsp;Michał Krupiński ,&nbsp;Oleksandr Tomchuk ,&nbsp;Ewa Pięta ,&nbsp;Gabriela Lewińska ,&nbsp;Ewa Juszyńska-Gałązka","doi":"10.1016/j.molliq.2025.128573","DOIUrl":"10.1016/j.molliq.2025.128573","url":null,"abstract":"<div><div>The continued miniaturization of devices is driving a surge of scientific curiosity toward ultrathin liquid crystal films and their unique properties. In this study, we demonstrate for the first time the successful formation of ultra-thin films of 4-hexyl-4′-isothiocyanatobiphenyl (6BT) liquid crystal by the organic molecular beam deposition (OMBD) method at room temperature. By combining ellipsometry and X-ray reflectometry, we precisely characterize film thickness with nanometer resolution. Fourier-transform infrared spectroscopy (FTIR) unveils a fascinating thickness-dependent molecular ordering: initial self-assembly of aromatic and alkyl segments at minimal thicknesses, followed by a pronounced alignment of isothiocyanate (<img>NCS) groups as films grow thicker. Complemented by broadband dielectric spectroscopy, our work reveals detailed vibrational and relaxation dynamics, shedding light on how bulk-like behaviours emerge in ultrathin geometries. This breakthrough offers new pathways for tuning liquid crystal functionalities in next-generation nanoscale devices.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128573"},"PeriodicalIF":5.2,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145118037","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":"Exploring surface energetics, wettability and thermodynamic insights of bifonazole–triton X-100 in binary solvent systems","authors":"Minal Chauhan,&nbsp;Aman Sharma,&nbsp;Poonam Sharma","doi":"10.1016/j.molliq.2025.128567","DOIUrl":"10.1016/j.molliq.2025.128567","url":null,"abstract":"<div><div>Bifonazole is a topical antifungal agent, but its therapeutic effectiveness is limited due to low solubility and permeability. The study explores physicochemical interaction between bifonazole and the non-ionic surfactant Triton X-100 to enhance the solubility and bioavailability of topical delivery of bifonazole. The thermodynamic studies were conducted using three distinct concentrations of bifonazole (1 mg, 5 mg, and 10 mg), five hydro-ethanolic solvent concentrations (20 % <em>v</em>/v, 40 % v/v, 60 % v/v, 80 % v/v, and 100 % <em>v</em>/v), and five temperatures ranging from 20 °C to 40 °C. Various parameters, including density (ρ), surface tension (σ), contact angle (θ), and surface free energy, were evaluated. Additionally, critical micelle concentration (CMC) values were determined using the surface tension, along with key thermodynamic factors such as Gibbs free energy (ΔG°ₘ), standard enthalpy change (ΔH°ₘ), and standard entropy change (ΔS°ₘ). The ΔH°ₘ and ΔG°ₘ showed negative values, indicating spontaneous and exothermic micellization. The contact angle and surface free energy studies were employed to determine the hydrophobicity and hydrophilicity within the system. The results highlight specific concentrations and solvent conditions in which the bifonazole-surfactant combination exhibits improved thermodynamic stability, providing valuable insights for optimizing topical drug formulations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128567"},"PeriodicalIF":5.2,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145118058","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":"Utilizing a microfluidic approach for high-throughput synthesis of drug encapsulated Nanoliposomes","authors":"Vidhi Jain ,&nbsp;Vishwa Gandhi ,&nbsp;Ram Das ,&nbsp;Beena Singh ,&nbsp;Shashi Prakash ,&nbsp;Sanjay Singh ,&nbsp;Dharmesh Varade","doi":"10.1016/j.molliq.2025.128570","DOIUrl":"10.1016/j.molliq.2025.128570","url":null,"abstract":"<div><div>Microfluidic platform was utilized for producing nanoliposomes using egg phosphatidylcholine (<em>E</em>-PC) and cholesterol (CH) by efficiently leveraging the mixing properties of microfluidic channels in a range of designs, including ‘Serpentine’, ‘Solid serpentine’, and ‘Koch fractal’. These microfluidic channels were made with computer-aided design (CAD) software and then transferred onto acrylic sheets using a CO₂ laser. Along with carefully assessing the relative sizes and topologies of the channels, liquid flow parameters, and initial lipid concentrations, the characteristics of nanoliposomes were investigated using small-angle neutron scattering (SANS), dynamic light scattering (DLS), and high resolution transmission electron microscopy (HR-TEM). We were able to control the nanoliposomes dimensions within the preferred range (hydrodynamic diameter: 70–200 nm, PDI: less than 0.3). The operational framework of the proposed methodologies and the acquired results were readily adapted to the continuous, fast, and regulated creation of the nanoliposomes. Additionally, anticancer medications such as doxorubicin and genistein were successfully encapsulated in nanoliposomes, which demonstrated efficacious activity.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128570"},"PeriodicalIF":5.2,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154227","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":"Machine learning-guided reparameterization of the TIP4P water model for accurate thermal and electrical property predictions","authors":"Khowshik Dey ,&nbsp;Murat Barisik ,&nbsp;Yu Liang","doi":"10.1016/j.molliq.2025.128568","DOIUrl":"10.1016/j.molliq.2025.128568","url":null,"abstract":"<div><div>Accurately modeling the thermal and electrical properties of water remains a fundamental challenge in molecular dynamics (MD) simulations due to competing physical mechanisms that govern transport behavior. In this study, we present a machine learning (ML)-guided reparameterization framework for the widely used TIP4P water model to improve the prediction accuracy of key macroscopic properties of thermal conductivity, dielectric constant, diffusion coefficient, and density. We employ an optimized neural network trained on simulation data and extend it with explainable AI (XAI) techniques, particularly Deep Symbolic Optimization (DSO), to uncover interpretable mathematical relationships between molecular parameters and target properties. While conventional ML models often overfit to numerical targets without physical fidelity, our XAI-augmented approach enabled systematic tuning of Lennard-Jones parameters, partial charges, and charge location. The resulting model, TIP4P/XAIe, demonstrates significantly improved accuracy, predicting dielectric permittivity within 10 % of the experimental value, thermal conductivity within 30 %, and the diffusion coefficient within 5 %, while preserving the correct temperature-dependent trends. This work highlights the limitations of purely data-driven approaches and demonstrates the potential of integrating physics-based reasoning with machine learning for next-generation force field development.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128568"},"PeriodicalIF":5.2,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154231","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":"Temperature-dependent enthalpic and heat capacity effects of solution/solvation of racemic tetra-N-alkylated glycolurils in water: Influence of the solvent H/D-isotope substitution","authors":"Evgeniy V. Ivanov ,&nbsp;Dmitriy V. Batov ,&nbsp;Vladimir V. Baranov ,&nbsp;Angelina N. Kravchenko","doi":"10.1016/j.molliq.2025.128564","DOIUrl":"10.1016/j.molliq.2025.128564","url":null,"abstract":"<div><div>The standard molar enthalpies and heat capacities of dissolution of pharmacologically promising trimethylethylglycoluril (TriMEGU) and triethylmethylglycoluril (TriEMGU) in ordinary (H₂O) and heavy (D₂O) water were determined calorimetrically at <em>T</em> = (288.15, 298.15, 308.15, 313.15, and 318.15) K and ambient pressure. The corresponding solvent D₂O–H₂O isotope effects (IEs) in these quantities were estimated. The enthalpic effects of TriMEGU dissolution (<span><math><msub><mo>∆</mo><mi>sol</mi></msub><msubsup><mi>H</mi><mn>2</mn><mo>○</mo></msubsup></math></span>) in the aqueous medium experience a negative-to-positive sign inversion at (296.15–297.15) K. The same goes for the IE in <span><math><msub><mo>∆</mo><mi>sol</mi></msub><msubsup><mi>H</mi><mn>2</mn><mo>○</mo></msubsup></math></span>, with the only difference being that such an inversion occurs at <em>ca.</em> 308.15 K. In turn, for TriEMGU, both the <span><math><msub><mo>∆</mo><mi>sol</mi></msub><msubsup><mi>H</mi><mn>2</mn><mo>○</mo></msubsup><mfenced><mi>T</mi></mfenced></math></span> values in water H/D isotopologues and the corresponding IEs were found to be negative up to ∼315.15 K. The hydration behavior of each of bicyclic solutes under study was discussed in comparison with that for the related chiral dimethyldiethylglycoluril (<em>trans</em>-DMDEGU, being the tranquilizer <em>albicar</em>) using the results of previously performed calorimetric experiments. It is established that the temperature-dependent balance of hydrophilic and hydrophobic forces in the process of a solute hydration is determined not only by the number of bulkier alkyl substituents in the molecule of the racemic tetraalkylated glycoluril-derivative, but also by the stereochemical peculiarities of their <em>N</em>-locations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128564"},"PeriodicalIF":5.2,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154158","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}