Journal of Molecular Liquids最新文献

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Solubility, thermodynamic properties and predictive modeling of glimepiride in various solvents 格列美脲在各种溶剂中的溶解度、热力学性质和预测模型
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-04-30 DOI: 10.1016/j.molliq.2025.127701
Sachin Jagdale , Babita Agarwal , Simran Karekar , Pavan Rathi , Vahid Jouyban-Gharamaleki , Dmitriy M. Makarov , Abolghasem Jouyban
{"title":"Solubility, thermodynamic properties and predictive modeling of glimepiride in various solvents","authors":"Sachin Jagdale ,&nbsp;Babita Agarwal ,&nbsp;Simran Karekar ,&nbsp;Pavan Rathi ,&nbsp;Vahid Jouyban-Gharamaleki ,&nbsp;Dmitriy M. Makarov ,&nbsp;Abolghasem Jouyban","doi":"10.1016/j.molliq.2025.127701","DOIUrl":"10.1016/j.molliq.2025.127701","url":null,"abstract":"<div><div>The solubility of glimepiride (GMP) was studied in nine mono-solvents; <em>i.e.</em> water, glycerin, propylene glycol (PG), polyethylene glycol 600 (PEG 600), dimethylacetamide (DMA), dimethylformamide (DMF), dimethyl sulphoxide (DMSO), 1,4-butandiol and ethyl acetate over a temperature range of <span><math><mrow><mn>293.15</mn><mi>K</mi></mrow></math></span> to <span><math><mrow><mn>318.15</mn><mi>K</mi></mrow></math></span> at atmospheric pressure <span><math><mrow><mn>0.1</mn><mi>M</mi><mi>p</mi><mi>a</mi></mrow></math></span>. The mole fraction solubility values of GMP in nine different pure solvents were increased with increase in temperature. Solid phase characterization using spectral, thermal and diffraction techniques showed no polymorphic transformations during the experimentation. The highest mole fraction solubility was noticed in dimethyl acetamide (<span><math><mrow><mn>2</mn><mo>.</mo><mn>8596</mn><mo>×</mo><msup><mrow><mn>10</mn></mrow><mrow><mo>-</mo><mn>2</mn></mrow></msup></mrow></math></span> at <span><math><mrow><mn>318.15</mn><mi>K</mi></mrow></math></span>) and lowest in water (<span><math><mrow><mn>6</mn><mo>.</mo><mn>9616</mn><mo>×</mo><msup><mrow><mn>10</mn></mrow><mrow><mo>-</mo><mn>7</mn></mrow></msup></mrow></math></span> at <span><math><mrow><mn>293.15</mn><mi>K</mi></mrow></math></span>). The results obtained were compared by the application of thermodynamic based models such as van’t Hoff equation, Apelblat equation, and Buchowski–Ksiazaczak (<span><math><mrow><mi>λ</mi><mi>h</mi></mrow></math></span>) equation with <span><math><mrow><mn>100</mn><mi>A</mi><mi>R</mi><mi>D</mi></mrow></math></span> values of 6.50, 1.74, 14.15 respectively. In addition, all generated solubility data and the collected data from literature were fitted to a new linear model and two boosting models. Their evaluations demonstrated that the CatBoost model outperformed in interpolation scenarios, while the linear model exhibited the best performance in extrapolating predictions to new temperatures. Activity coefficients <strong>(</strong><span><math><mrow><msub><mi>γ</mi><mi>i</mi></msub></mrow></math></span><strong>)</strong> and excess enthalpy (<em>H<sup>E</sup></em>) were estimated to understand solute–solvent interactions. The apparent dissolution thermodynamic properties were calculated using van’t Hoff equation and revealed that GMP dissolution was endothermic, non-spontaneous and enthalpy driven. Thus, the solubility data obtained in different solvents will be beneficial for various processes of GMP like purification, synthesis, preformulation, crystallization, and development of different formulations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127701"},"PeriodicalIF":5.3,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143907109","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}
引用次数: 0
Evaluation of nonionic surfactant-based emulgels as a prospective approach for skincare products 以非离子表面活性剂为基础的乳液作为护肤产品的前瞻性方法的评价
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-04-30 DOI: 10.1016/j.molliq.2025.127702
Marta Wojcieszak, Khrystyna Illienko, Jacek Różański, Adam Grzywaczyk, Ewa Kaczorek, Katarzyna Materna
{"title":"Evaluation of nonionic surfactant-based emulgels as a prospective approach for skincare products","authors":"Marta Wojcieszak,&nbsp;Khrystyna Illienko,&nbsp;Jacek Różański,&nbsp;Adam Grzywaczyk,&nbsp;Ewa Kaczorek,&nbsp;Katarzyna Materna","doi":"10.1016/j.molliq.2025.127702","DOIUrl":"10.1016/j.molliq.2025.127702","url":null,"abstract":"<div><div>This study aimed to develop and evaluate emulgels with potential applications in skincare formulations, utilizing nonionic surfactants as the primary emulsifying agents. Emulgels were prepared using matrix-forming agents and a controlled homogenization process involving oil and water phases. Comprehensive analyses were conducted to characterize the emulgels, including microscopic evaluation, physicochemical property assessments (pH, density, and acidity index), stability tests (thermal and centrifugation), droplet size distribution analysis, contamination assessments, and oscillatory rheology (amplitude and frequency). Additionally, sensory and topography analyses by Atomic Force Microscopy (AFM) were performed to evaluate their applicability in cosmetic formulations. While the proportions of gelling agents, oil (cherry kernel, black currant, grape, and peanut oils), and water remained constant, the stability of the formulations was mainly influenced by the concentration of nonionic surfactants, including polyethylene glycol 1000 (PEG 1000), polysorbate 60 (Tween 60), and coco-glucoside. Experimental data confirmed that all emulgels maintained stability at 25 °C and 4 °C, which was related to the absence of phase separation. The formulations exhibited a low polydispersity index (below 0.35 ± 0.01) and a highly negative zeta potential (up to −38.67 ± 1.23 mV). Notably, all formulations were classified as classical colloid systems, with 90 % of the droplet sizes under 1000 nm. Notably, emulgels containing PEG 1000 and coco-glucoside showed an even finer dispersion, with all droplets measuring under 1000 nm. Overall, our findings provide a solid framework for designing and optimizing nonionic surfactant-based emulgels, offering innovative and stable solutions for advanced skincare applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127702"},"PeriodicalIF":5.3,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143907113","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}
引用次数: 0
Self-assembly of hydroxyethylated pyrrolidinium amphiphiles as a tool for the fabrication of nanosized systems with tunable multifunctional activity 羟乙基化吡咯烷两亲体的自组装作为制造具有可调多功能活性的纳米系统的工具
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-04-30 DOI: 10.1016/j.molliq.2025.127697
Elmira A. Vasilieva , Roman A. Babkin , Farida G. Valeeva , Denis M. Kuznetsov , Elena P. Zhiltsova , Maria O. Grigoryeva , Sumbelya K. Amerhanova , Alexandra D. Voloshina , Lucia Ya. Zakharova , Oleg G. Sinyashin
{"title":"Self-assembly of hydroxyethylated pyrrolidinium amphiphiles as a tool for the fabrication of nanosized systems with tunable multifunctional activity","authors":"Elmira A. Vasilieva ,&nbsp;Roman A. Babkin ,&nbsp;Farida G. Valeeva ,&nbsp;Denis M. Kuznetsov ,&nbsp;Elena P. Zhiltsova ,&nbsp;Maria O. Grigoryeva ,&nbsp;Sumbelya K. Amerhanova ,&nbsp;Alexandra D. Voloshina ,&nbsp;Lucia Ya. Zakharova ,&nbsp;Oleg G. Sinyashin","doi":"10.1016/j.molliq.2025.127697","DOIUrl":"10.1016/j.molliq.2025.127697","url":null,"abstract":"<div><div>A novel homologous series of pyrrolidinium derivatives bearing a hydroxyethyl group and alkyl chain of varying length (2-(hydroxyethyl)-1-methyl-1-alkylpyrrolidinium bromides, MPS-n(OH), where n = 12, 14, 16, 18) has been synthesized and systematically studied. The influence of the hydroxyethyl substituent position on the self-assembly, solubilizing effect, and biological activity of the amphiphiles has been analyzed. An increase in the alkyl tail length by a methylene unit generally led to a 3 to 3.3-fold decrease in the critical micelle concentration. It was found that the amphiphiles exhibit a high solubilizing capacity toward nonsteroidal anti-inflammatory drugs naproxen and indomethacin. The introduction of the hydroxyethyl fragment significantly enhanced the solubilizing activity of MPS-n(OH) toward the hydrophobic dye Orange OT. In the case of the octadecyl homologue, the solubilization efficiency increased by 2.6 times compared to its analogues. It was found that MPS-12(OH) exhibits significant blood biocompatibility with a low hemolysis (HC<sub>50</sub> ≥ 200 µM). Besides the hexadecyl homologue demonstrates strong bactericidal effect against most Gram-positive bacteria, including methicillin-resistant strains (0.5–3.9 µg/mL). The potential of pyrrolidinium amphiphiles as micellar catalysts for the hydrolytic degradation of the organophosphorus ecotoxicant paraoxon has been demonstrated.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127697"},"PeriodicalIF":5.3,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904418","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}
引用次数: 0
Construction of high internal phase Pickering emulsion using dual protein hydrolysates-naringenin supramolecules and their contribution on curcumin bioaccessibility 双蛋白水解物-柚皮素超分子构建高内相Pickering乳剂及其对姜黄素生物可及性的贡献
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-04-30 DOI: 10.1016/j.molliq.2025.127700
Ziyin Yang, Shengbin Zeng, Jiayao Tang, Linghuan Yang, Bei Jin
{"title":"Construction of high internal phase Pickering emulsion using dual protein hydrolysates-naringenin supramolecules and their contribution on curcumin bioaccessibility","authors":"Ziyin Yang,&nbsp;Shengbin Zeng,&nbsp;Jiayao Tang,&nbsp;Linghuan Yang,&nbsp;Bei Jin","doi":"10.1016/j.molliq.2025.127700","DOIUrl":"10.1016/j.molliq.2025.127700","url":null,"abstract":"<div><div>The potential of dual protein–polyphenol supramolecular complexes for constructing delivery systems based on high internal phase Pickering emulsions (HIPPEs) is significant, yet the underlying mechanism has not been fully revealed. This study systematically investigated hybrid supramolecular complexes fabricated through physical processing techniques such as ultrasound (US) and high pressure (HP), integrating sunflower-walnut protein hydrolysates (SW) with naringenin (Nar) as novel stabilizers for oil-in-water HIPPEs. While physical treatments effectively enhanced SW emulsification capacity through particle size reduction, interfacial tension decrease, and wettability increase, particularly under US treatment, the physical field (US and HP) has limited effectiveness in improving the emulsion’s cream stability. The synergistic application of physical processing and naringenin complexation induced SW structural unfolding, facilitating the adsorption and anchoring of SW at the oil–water interface. Compared to the SW-Nar (US), SW-Nar (HP) generated emulsions with smaller droplets, reinforced viscoelastic networks, and improved curcumin bioaccessibility. <em>In vitro</em> digestion induced SW-Nar complexes interfacial structural unfolding, hydrophobic exposure, and α-helix-to-β-sheet transition, enhancing emulsification and micelle formation via strengthened hydrogen bonds and hydrophobic interactions, particularly in SW-Nar (HP). These findings collectively establish SW-Nar-stabilized HIPPEs as advanced delivery platforms for lipophilic bioactives, with system performance critically dependent on supramolecular interfacial microstructure modulated by physical processing methods.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127700"},"PeriodicalIF":5.3,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143898900","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}
引用次数: 0
Calcium peroxide/lignocellulose composites for controlled oxygen release in water 过氧化钙/木质纤维素复合材料在水中控制氧释放
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-04-30 DOI: 10.1016/j.molliq.2025.127696
Anna Clara Drumond Vilas Boas, Camila Gruber Chiaregato, Denise Freitas Siqueira Petri
{"title":"Calcium peroxide/lignocellulose composites for controlled oxygen release in water","authors":"Anna Clara Drumond Vilas Boas,&nbsp;Camila Gruber Chiaregato,&nbsp;Denise Freitas Siqueira Petri","doi":"10.1016/j.molliq.2025.127696","DOIUrl":"10.1016/j.molliq.2025.127696","url":null,"abstract":"<div><div>Developing strategies for the sustainable use of natural resources is a current demand. In this study, lignocellulosic fibers were extracted from coffee husks using NaClO (pH 11); the yield was 11.5 %, and its composition was 90.3 % of holocellulose and 3.3 % of lignin. The resulting gel-like material was used to prepare composite xerogels with CaO<sub>2</sub>, which released O<sub>2</sub> into the medium upon hydrolysis in water. The kinetics of O<sub>2</sub> release from both the composite xerogels and CaO<sub>2</sub> microparticles were evaluated at pH 7.5 (buffer) and pH 5.0 (MilliQ® water). In the buffered system without N<sub>2</sub> purging, the initial burst release of O<sub>2</sub> from CaO<sub>2</sub> microparticles (2.19 mg L<sup>−1</sup>) occurred at an initial rate (V<sub>0</sub>) of 3.11 mg L<sup>−1</sup> min<sup>−1</sup>, reaching a maximal O<sub>2</sub> concentration of 20 mg L<sup>−1</sup> within 39 min. In contrast, composite xerogels significantly mitigated this burst effect, reducing the V<sub>0</sub> to 0.0361 mg L<sup>−1</sup> min<sup>−1</sup> and achieving a peak O<sub>2</sub> concentration of 13.6 mg L<sup>−1</sup> over ∼10 h. Similar trends were observed under hypoxic conditions. At pH 5.0, the reaction was less favorable due to a rapid increase in pH to ∼11 as the reaction progressed. The impact of the composite xerogel and CaO<sub>2</sub> microparticles on <em>Allium cepa</em> root growth was also investigated as a proof of concept to evaluate whether the released O<sub>2</sub> could benefit a model organism. Compared to the control, total root length increased by 221 % and 109 % in the presence of composite xerogel and CaO<sub>2</sub> microparticles, respectively.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127696"},"PeriodicalIF":5.3,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143898901","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}
引用次数: 0
Sustainable extraction of value-added compounds from orange waste using natural deep eutectic solvents 利用天然深共晶溶剂从橙子废料中可持续提取增值化合物
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-04-30 DOI: 10.1016/j.molliq.2025.127703
Mirella R.V. Bertolo , Luis Fernando R. Oliveira , Guilherme M. Titato , Fernando M. Lanças , Daniel S. Correa
{"title":"Sustainable extraction of value-added compounds from orange waste using natural deep eutectic solvents","authors":"Mirella R.V. Bertolo ,&nbsp;Luis Fernando R. Oliveira ,&nbsp;Guilherme M. Titato ,&nbsp;Fernando M. Lanças ,&nbsp;Daniel S. Correa","doi":"10.1016/j.molliq.2025.127703","DOIUrl":"10.1016/j.molliq.2025.127703","url":null,"abstract":"<div><div>Orange peels are considered a major agro-industrial residue from orange fruit processing. Their rich composition can lead to ready-to-use products with antioxidant and antimicrobial properties. However, many conventional methods rely on organic solvents and energy-intensive processes, reducing their environmental friendliness. To address this, sustainable approaches that use greener solvents to extract valuable products from agro-industrial waste are sought after. This study evaluated the use of distinct natural deep eutectic solvents (NADES) for phenolics extraction and hydrodistillation of orange peels, employing an ultrasound-assisted technique. The NADES formulated with betaine and glycerol (BET-GLY) led to the highest total phenolic content (TPC) among the obtained extracts. The extraction was optimized using a Box-Behnken design, leading to a TPC about 31 % higher than under non-optimized conditions. Besides, the optimized extract showed a suitable shelf life, presenting only a 6 % TPC decrease after 6 months of storage. For the hydrodistillation of the peels for essential oil extraction, the NADES based on choline chloride and glycerol (CC-GLY) led to the highest oil yield (24 <!--> <!-->mg<!--> <!-->oil g<sup>−1</sup> peel). The essential oil showed growth inhibitions greater than 90 % for both <em>Staphylococcus aureus</em> and <em>Escherichia coli</em>. Finally, both processes were evaluated for their green effectiveness using the Green Certificate method, with scores exceeding 90. The results demonstrate that combining NADES with ultrasound facilitates greener and safer processes by reducing reagents, waste generation, and energy consumption. This approach represents a potential tool for the sustainable production of high-value compounds for the food and pharmaceutical industries using agricultural waste.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127703"},"PeriodicalIF":5.3,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143907112","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}
引用次数: 0
Different impact of menthol chirality on ideal and deep eutectic solvents: Thermal and structural insights 薄荷醇手性对理想溶剂和深度共晶溶剂的不同影响:热学和结构见解
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-04-29 DOI: 10.1016/j.molliq.2025.127676
Giorgia Mannucci , Matteo Busato , Eva Pietropaoli , Matteo Palluzzi , Paolo Casu , Angela Capocefalo , Claudia Fasolato , Paolo Postorino , Paola D'Angelo
{"title":"Different impact of menthol chirality on ideal and deep eutectic solvents: Thermal and structural insights","authors":"Giorgia Mannucci ,&nbsp;Matteo Busato ,&nbsp;Eva Pietropaoli ,&nbsp;Matteo Palluzzi ,&nbsp;Paolo Casu ,&nbsp;Angela Capocefalo ,&nbsp;Claudia Fasolato ,&nbsp;Paolo Postorino ,&nbsp;Paola D'Angelo","doi":"10.1016/j.molliq.2025.127676","DOIUrl":"10.1016/j.molliq.2025.127676","url":null,"abstract":"<div><div>Although chiral molecules are common components of deep eutectic solvents (DESs), the impact of precursor chirality on the fundamental aspects of these solvents is far from being systematically explored. Here, the effect of chirality on the eutectic mixtures formed by the optically active menthol (MEN) with thymol (TYM) and butylated hydroxytoluene (BHT) has been investigated. To this purpose, we resorted to a combined thermal and structural analysis by means of differential scanning calorimetry measurements aided by the COSMO-RS solvation model, Raman spectroscopy, small- and wide-angle X-ray scattering, and molecular dynamics simulations. A slightly different thermal behavior and self-association are observed for the levorotatory enantiomer (L-MEN) as compared to the dextrorotatory one (D-MEN) and the racemate (D/L-MEN) in the pure MEN system. This behavior is preserved in the BHT:MEN 1:3 ideal eutectic as the interaction with the BHT molecules is hampered due to the presence of the bulky substituents. On the other hand, the precursor chirality has no detectable influence on the overall properties of the TYM:MEN 1:1 DES due to strong interactions with the non-chiral counterpart. These findings have important implications for the design and employment of chiral DESs for enantioselective purposes.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127676"},"PeriodicalIF":5.3,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143907008","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}
引用次数: 0
Experimental and molecular modeling of the structure and electrical conductivity of bulk ionic aqueous solutions: Sodium, potassium, and lithium chloride 大体积离子水溶液的结构和电导率的实验和分子模型:钠、钾和氯化锂
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-04-29 DOI: 10.1016/j.molliq.2025.127687
Jorge Ivan Amaro-Estrada, Julio C. Villarroel Salvatierra, Domenico Maria Crisafulli, Carlos Torres-Verdín
{"title":"Experimental and molecular modeling of the structure and electrical conductivity of bulk ionic aqueous solutions: Sodium, potassium, and lithium chloride","authors":"Jorge Ivan Amaro-Estrada,&nbsp;Julio C. Villarroel Salvatierra,&nbsp;Domenico Maria Crisafulli,&nbsp;Carlos Torres-Verdín","doi":"10.1016/j.molliq.2025.127687","DOIUrl":"10.1016/j.molliq.2025.127687","url":null,"abstract":"<div><div>We conducted a comprehensive analysis of the structure and dynamics of ionic aqueous solutions, focusing on sodium chloride (NaCl), potassium chloride (KCl), and lithium chloride (LiCl). Using molecular dynamics (MD) simulations with the OPLS + SPC/E model, we systematically explored the effects of varying ion concentrations and temperatures on several key properties. Specifically, we calculated radial distribution functions (RDFs), coordination numbers, diffusion coefficients (D), and electrical conductivity to elucidate the interactions between ions and surrounding water molecules. Our results indicate that the size of the ions significantly influences their solvation dynamics, with notable differences in the spatial arrangement of ions and their tendency to cluster in solution. The model successfully reproduces the experimental coordination numbers for Na<sup>+</sup>, K<sup>+</sup>, and Li<sup>+</sup> reported in the literature. As ion concentration increases, we observed changes in diffusion behavior, with direct implications for the overall electrical conductivity of the solutions. Diffusion constants decrease as ion concentration increases. Heavier ions exhibit larger diffusion coefficients compared to lighter ions, which is a consequence of their interaction with the water network in their first solvation shell. Additionally, we experimentally implemented the open-ended coaxial reflection method to measure the electrical conductivity of NaCl, KCl, and LiCl in bulk solutions. Both MD simulations and experiments accurately replicate the electrical conductivity of NaCl, KCl, and LiCl across a concentration range from 0.1 M to 5 M. To test the applicability of our methodology, we calculated the electrical conductivity of a mixture of NaCl, KCl, and LiCl in water at 293.15 K. MD results are in agreement with experimental measurements. This study combines experimental and simulation methods to explore the interplay between ions in aqueous environments, providing valuable insights into the mechanisms governing ion transport and solvation in electrolyte solutions.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127687"},"PeriodicalIF":5.3,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143907009","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}
引用次数: 0
Retraction notice to “Effects of various temperature and pressure initial conditions to predict the thermal conductivity and phase alteration duration of Water based Carbon hybrid nanofluids via MD approach” [J. Mol. Liquids 351 (2022) 118654] “不同温度和压力初始条件对基于MD方法预测水基碳杂化纳米流体导热系数和相变持续时间的影响”的撤回通知[J]。Mol.液体351 (2022)118654]
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-04-29 DOI: 10.1016/j.molliq.2025.127644
Jianjing Gao , Jie Liu , Hongjia Yue , Yuzhen Zhao , Iskander Tlili , Arash Karimipour
{"title":"Retraction notice to “Effects of various temperature and pressure initial conditions to predict the thermal conductivity and phase alteration duration of Water based Carbon hybrid nanofluids via MD approach” [J. Mol. Liquids 351 (2022) 118654]","authors":"Jianjing Gao ,&nbsp;Jie Liu ,&nbsp;Hongjia Yue ,&nbsp;Yuzhen Zhao ,&nbsp;Iskander Tlili ,&nbsp;Arash Karimipour","doi":"10.1016/j.molliq.2025.127644","DOIUrl":"10.1016/j.molliq.2025.127644","url":null,"abstract":"","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127644"},"PeriodicalIF":5.3,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143946523","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}
引用次数: 0
Retraction notice to “Phase change process in a porous Carbon-Paraffin matrix with different volume fractions of copper oxide Nanoparticles: A molecular dynamics study” [J. Mol. Liq. 366 (2022) 120296] “不同体积分数氧化铜纳米颗粒在多孔碳-石蜡基质中的相变过程:分子动力学研究”[J]。Mol. Liq. 366 (2022) 120296]
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-04-29 DOI: 10.1016/j.molliq.2025.127647
Xinglong Liu , Mitra Adibi , Mohamad Shahgholi , Iskander Tlili , S. Mohammad Sajadi , Ali Abdollahi , Z. Li , Arash Karimipour
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