{"title":"Comment on “Nuclear dipolar ordering state in a two-dimensional liquid”, Journal of Molecular Liquids 421 (2025) 126854","authors":"Alexander Panich , Mark Baranov","doi":"10.1016/j.molliq.2025.128072","DOIUrl":"10.1016/j.molliq.2025.128072","url":null,"abstract":"<div><div>This Comment addresses the recent publication by Aptekarev et al., “<em>Nuclear dipolar ordering state in a two-dimensional liquid</em>”, Journal of Molecular Liquids 421 (2025) 126854. In that work, the authors used our experimental nuclear magnetic resonance (NMR) data on a single crystal of vermiculite and applied a theoretical approach that is unsuitable for such systems and leads to erroneous conclusions. We show why their method does not apply to vermiculite single crystals, clarify the true structure of this crystal, and elucidate the behavior of water molecules in vermiculite and other low-dimensional crystals.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"434 ","pages":"Article 128072"},"PeriodicalIF":5.3,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144562923","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":"Graphene oxide-assisted synthesis of N, S co-doped carbon quantum dots and surface polymerization as a thermosensitive nanocarrier for near-infrared light-triggered letrozole delivery","authors":"Mahtab Kalhor , Homayon Ahmad Panahi , Mahboobeh Manoochehri , Elham Moniri","doi":"10.1016/j.molliq.2025.128074","DOIUrl":"10.1016/j.molliq.2025.128074","url":null,"abstract":"<div><div>Breast cancer treatment greatly benefits from targeted drug delivery systems, which increase therapeutic accuracy, reduce harm to healthy tissues, and enhance patient outcomes by delivering medications directly to the tumor site. A thermosensitive carrier was developed for letrozole (LTZ) delivery through free radical polymerization between N-vinylcaprolactam and allyl alcohol after graphene oxide-assisted nitrogen and sulfur co-doping of carbon quantum dots synthesis. The nanocomposite was characterized using various techniques. LTZ adsorption optimization was performed using response surface methodology (RSM) based on a central composite design (CCD). The performance of the RSM-CCD model was evaluated by examining the correlation coefficient along with several statistical error metrics, including root mean square error, average relative error, hybrid fractional error function, and Chi-square tests. The optimal drug adsorption conditions were determined through CCD analysis to reach a maximum efficiency of 87.92 % at pH 5, over a contact time of 30 min, with a temperature of 25 °C, using a drug solution concentration of 20 μg mL<sup>−1</sup>. The adsorption isotherm data showed the best fit with the Langmuir model, and the kinetic analysis confirmed agreement with the pseudo-second-order model. The developed thermosensitive nanocarrier has shown exceptional drug release efficiency, achieving 71 % release at 45 °C (pH 7.4), closely following the zero-order kinetic model (R<sup>2</sup> = 0.9960). Under near-infrared laser irradiation, the nanocarrier showed remarkable photothermal properties, significantly enhancing drug release by approximately 90 % within 15 min. This innovative nanocarrier combines thermosensitive and photothermal capabilities, offering a promising approach for controlled and targeted drug delivery in biomedical applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"434 ","pages":"Article 128074"},"PeriodicalIF":5.3,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144563789","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}
João Batista Lopes Martins , Benedito José Costa Cabral
{"title":"Tamsulosin–water interactions and electronic absorption in aqueous solution: Insights from first-principles molecular dynamics","authors":"João Batista Lopes Martins , Benedito José Costa Cabral","doi":"10.1016/j.molliq.2025.128037","DOIUrl":"10.1016/j.molliq.2025.128037","url":null,"abstract":"<div><div>Understanding the interactions between biologically relevant molecular species and water is crucial for drug design and assessing their impact on living organisms and the environment. In this study, we investigate the molecular behavior of tamsulosin (TAMS) in aqueous solution, focusing on its dynamics, interactions with water, and electronic absorption properties.</div><div>The amphiphilic nature of TAMS is highlighted by its sulfonamide–water interaction energy, which is predicted to be stronger than water–water interactions. Structural analyses, including radial distribution functions and coordination numbers, confirm that TAMS is primarily stabilized in water through interactions involving its hydrophilic sulfonamide group.</div><div>Another key aspect of this study is the electronic absorption spectrum of TAMS in water, which plays a crucial role in understanding its photodegradation—an important factor in its pharmaceutical application as an alpha-blocker. Experimental studies on TAMS absorption spectra often exhibit strong dependence on variables such as concentration and thermodynamic conditions, complicating definitive conclusions. Theoretical calculations also present challenges, best addressed through a first-principles approach.</div><div>Here, we employ time-dependent density functional theory (TD-DFT) to investigate the electronic absorption spectrum of TAMS in aqueous solution. An accurate description is achieved by tuning the <em>ω</em> parameter of LC-<em>ω</em>PBE to match CASPT2 excitation energies of phenol. The computed spectrum shows excellent agreement with recent experimental data. Additionally, the semiempirical ZINDO/S method, despite its lower computational cost, captures key spectral features of TAMS in water.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"434 ","pages":"Article 128037"},"PeriodicalIF":5.3,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144522491","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":"Cesium removal by foam separation involving anionic polymer and surfactant","authors":"Keisuke Matsuoka, Kimika Saito, Ai Nakamura","doi":"10.1016/j.molliq.2025.128081","DOIUrl":"10.1016/j.molliq.2025.128081","url":null,"abstract":"<div><div>Foam separation is a method that utilizes the adsorption of surfactants at the gas–liquid interface. Foam separation has the disadvantage of a slow removal rate owing to the limited number of metal adsorption sites (anionic sites) on the bubble surface. This study was conducted to increase the cesium removal rate using ionic polymers with anionic surfactants. Two types of surfactants were used for foam separation: disodium lauryl sulfosuccinate (diSLSS) and sodium dodecyl sulfate (SDS). DiSLSS can form vesicles 200 nm in size in an aqueous solution. An ionic polymer with varying molecular weight made from acrylic acid acted as an adsorbent.</div><div>The first-order of removal rate (<em>k</em>) of Cs increased from 7.0 × 10<sup>−4</sup> min<sup>−1</sup> to 2.0 × 10<sup>−3</sup> min<sup>−1</sup> by adding polyacrylic acid (molecular weight: 1800 g mol<sup>−1</sup>, initial concentration: 0.08 %) to the diSLSS surfactant system. In addition, the molecular weight of polyacrylic acid did not significantly affect the Cs removal rate in the diSLSS system. In contrast, the addition of polyacrylic acid decreased the Cs removal rate in the SDS aqueous solution.</div><div>Spectroscopic measurements revealed that the amount of polyacrylic acid gradually decreased in the aqueous solution of diSLSS during foam separation. However, polyacrylic acid does not effectively adsorb at the gas–liquid interface and remains primarily in the SDS solution after foam separation.</div><div>Additionally, in the diSLSS aqueous solution, the addition of polyacrylic acid further reduced the surface tension value (γ), whereas in the SDS system, the γ of aqueous solution exhibited a slight increase. These results indicate that the addition of polyacrylic acid is advantageous for adsorption onto the bubble interface in the diSLSS system. Furthermore, the addition of polyacrylic acid increased the size of the diSLSS vesicles in the aqueous solution and decreased the zeta potential. This implied that polyacrylic acid was adsorbed onto the vesicle surface or incorporated into the membrane and removed along with the foam. These results indicate that the addition of polyacrylic acid favors the removal of Cs in aqueous solutions containing hydrophilic particles such as vesicles.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"434 ","pages":"Article 128081"},"PeriodicalIF":5.3,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144563951","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}
Santosh A. Kadapure , Umesh B. Deshannavar , Amith Gadagi , Prasad Hegde , Natarajan Rajamohan
{"title":"Experimental optimization and machine learning modeling of CO₂ capture in choline chloride-ethylene glycol","authors":"Santosh A. Kadapure , Umesh B. Deshannavar , Amith Gadagi , Prasad Hegde , Natarajan Rajamohan","doi":"10.1016/j.molliq.2025.128068","DOIUrl":"10.1016/j.molliq.2025.128068","url":null,"abstract":"<div><div>Deep eutectic solvents are emerging as sustainable and environmentally friendly alternatives for carbon dioxide absorption. This experimental study investigated the efficient capture of CO<sub>2</sub> using deep eutectic solvents. The pressure drop method was employed to evaluate the absorption capabilities of various deep eutectic solvent formulations. The response surface methodology was used to identify and optimize the experimental parameters and the best operational conditions for CO<sub>2</sub> absorption. Solubility studies were conducted under controlled conditions, such as deep eutectic solvent mole ratios (ranging from 1:1 to 1:6), contact times (from 63 to 693 min), and water percentages (from 17.5 % to 30 %). The results indicated that the optimal CO<sub>2</sub> absorption occurred at a deep eutectic solvent molar ratio of 1:4.75, a contact time of 693 min, and a starting pressure of 15 bar. To further analyze the physical property data obtained from our experiments, ANOVA was used to assess the significance of various influencing factors. Fourier transform infrared spectroscopy confirmed the presence of CO<sub>2</sub> in the DES after absorption. The XGBOOST machine learning algorithm, which was employed to build the prediction model for solubility, successfully predicted the solubility with a maximum error of 8.1 %. This study highlights the potential of deep eutectic solvents for effective CO<sub>2</sub> capture and provides a framework for further optimisation and application.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"434 ","pages":"Article 128068"},"PeriodicalIF":5.3,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144535694","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}
Banti Baishya , Amit Kumar Pradhan , Saurav Paul , Manoj Kumar Paul
{"title":"Polar terminal substituent on symmetrical liquid crystal dimers: Synthesis, photophysical studies, mesomorphism and DFT studies","authors":"Banti Baishya , Amit Kumar Pradhan , Saurav Paul , Manoj Kumar Paul","doi":"10.1016/j.molliq.2025.128077","DOIUrl":"10.1016/j.molliq.2025.128077","url":null,"abstract":"<div><div>A novel symmetrical liquid crystal dimer has been reported featuring a three-ring rod-shaped monomer with methylene ether-linked flexible spacers and different terminal polar substituents. The presence of lateral bulky methoxy groups in dimer molecules enhances intermolecular interactions and improves mesophase stability. The photophysical, thermal stability, liquid crystalline behaviour, and chemical reactivity parameters of dimers have been highlighted. The compounds show good thermal stability, among them presence of trifluorocarbon in the dimer shows higher thermal stability. The polar dimers are fluorescent with a large Stokes shift (∼8353–11,912 nm) and interesting photophysical behaviour in solution and solid thin films. The optical band gap of the dimer molecule in the solution is in the range of a semiconductor (2.1–2.8 eV), whereas the dimer <strong>4FV-6</strong> is found to exhibit the lowest value in solid thin films (1.9 eV). Their fluorescence quantum yield is greatly affected by concentration and solvent polarity, signifying higher fluorescence efficiency. All dimers exhibited a broad range of enantiotropic nematic phases, except fluoro-substituted dimers exhibit additional enantiotropic N<sub>x</sub> with the lowest clearing temperature. A DFT study explored their structural and electronic properties, including geometry optimization and TDDFT, CDFT, and ESP analyses. TDDFT revealed solvent-dependent redshifts in absorption spectra, with polar solvents stabilising excited states. Dipole moment and reactivity analyses showed <strong>4CNV-6</strong> had the highest polarity, while <strong>4NO</strong><sub><strong>2</strong></sub><strong>V-6</strong> was most electrophilic.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"434 ","pages":"Article 128077"},"PeriodicalIF":5.3,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144535810","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":"Combined Electrochemical and DTF Approaches to Elaeagnus Angustifolia Extract as a Green Corrosion Inhibitor for Mild Steel in HCl Solution","authors":"Mansoor Bozorg , Atieh Koochakiabkenar , Yalda Ashouri","doi":"10.1016/j.molliq.2025.127993","DOIUrl":"10.1016/j.molliq.2025.127993","url":null,"abstract":"<div><div>This study examines the corrosion inhibition properties of water extracts from <em>Elaeagnus angustifolia</em> (EA extract) fruit on mild steel (MS) in a 1 M HCl solution. The study assesses the effectiveness of different concentrations of EA extract as an eco-friendly corrosion inhibitor. The methodology employed includes gravimetric measurements, electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), scanning electron microscopy (SEM), and density functional theory (DFT) calculations. The results show that increasing the concentration of the EA extract enhances the inhibition efficiency. At 100 mg/L, EA extract achieved inhibition efficiencies of 82.4 % (gravimetric), 92.8 % (EIS), and 86.9 % (PDP), indicating strong protective behavior. Additionally, the data best aligns with the Langmuir adsorption isotherm model. Quantum chemical calculations further confirm the adsorption of EA extract organic molecules on the surface, helping to explain the corrosion inhibition mechanism.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"434 ","pages":"Article 127993"},"PeriodicalIF":5.3,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144522462","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}
Muhammad Zakria , Murtaza Sayed , Ikhtiar Gul , Saman Gul , Safina Gul , Faiza Rehman , Saima Noreen , Ismail Hassan
{"title":"Synthesis of highly stable Fe2O3-TiO2 Polysulfone membrane with solar light induced photocatalytic activation of peroxymonosulfate and self-cleaning properties","authors":"Muhammad Zakria , Murtaza Sayed , Ikhtiar Gul , Saman Gul , Safina Gul , Faiza Rehman , Saima Noreen , Ismail Hassan","doi":"10.1016/j.molliq.2025.128051","DOIUrl":"10.1016/j.molliq.2025.128051","url":null,"abstract":"<div><div>In this study, high stable TiO<sub>2</sub>-Fe<sub>2</sub>O<sub>3</sub> incorporated polysulfone (MFT) membranes were fabricated by phase inversion technique. This research significantly investigated the photocatalytic performance of the synthesized membranes for the degradation of a textile dye Rhodamine-B (RhB), both under the dark and solar irradiation. The addition of 0.15 wt% TiO<sub>2</sub> and 0.15 wt% Fe<sub>2</sub>O<sub>3</sub> as co-doped to the PSF membrane produced remarkable findings. Scanning electron microscopy (SEM) and x-ray diffraction (XRD) spectroscopy endorsed that TiO<sub>2</sub> and Fe<sub>2</sub>O<sub>3</sub> were uniformly dispersed on the synthesized membrane's surface. The synthesized membrane demonstrated the effective adsorption of RhB dye under dark and exhibited 95.7 % degradation of RhB via solar light. The degradation efficacy of RhB was further enhanced to 97 % with the addition of peroxymonosulfate (HSO<sub>5</sub><sup>−</sup>) against the degradation of RhB. Furthermore, the synthesized membrane has proven continued enhancements in photocatalytic degradation and reusability. Furthermore, the experiments confirming the involvement of free radicals in the degradation process showed that the photo-degradation was predominantly driven by <sup>•</sup>OH and SO<sub>4</sub><sup>•–</sup>. Moreover, under solar light, the synthesized membrane proven 86 % outstanding rejection of RhB and rapid photocatalytic self-cleaning capabilities. The MFT membrane has an apparent porosity of about 74.32 % and an average pore size of 0.048 μm. The resulting degradation of products and the corresponding toxicity evaluation indicated that the proposed system is environmentally friendly and cost effective in nature. This work presents a highly active nanocomposite membrane towards degradation of organic pollutants with self-cleaning properties effective recyclability.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"434 ","pages":"Article 128051"},"PeriodicalIF":5.3,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144563954","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}
Yi Guo , Jiaqing Zhang , Pengran Gao , Dongsheng Wang , Depeng Kong
{"title":"Comprehensive study into high-altitude effects on foam stability of AFFF: Drainage, coarsening, and film thinning behavior","authors":"Yi Guo , Jiaqing Zhang , Pengran Gao , Dongsheng Wang , Depeng Kong","doi":"10.1016/j.molliq.2025.128075","DOIUrl":"10.1016/j.molliq.2025.128075","url":null,"abstract":"<div><div>Aiming to characterize the performance of aqueous film-forming foam (AFFF) fire suppressants under varying altitudes, with the goal of improving their practical utility in high-altitude settings. This study examined foam performance with a particular focus on stability, at five distinct altitudes ranging from 50 m to 4000 m. A systematic series of controlled experiments are carried out, and parameters such as drainage time, coarsening rate, film lifetimes, and liquid film thinning are quantitatively assessed. The results show that with increasing altitude, surface tension decreases. This is attributed to an increase in the number of surfactant molecules at the gas-liquid interface as the critical micelle concentration (CMC) rises. The decreased air density resulting from lower atmospheric pressure leads to a reduction in foaming ability. Moreover, liquid drainage increases significantly at higher altitudes, primarily due to greater foam water content and enhanced gas diffusion between bubbles and the surrounding atmosphere. Notably, the foam coarsening rate decreases with increasing altitude. The increase in foam water content, as well as the accumulation of surfactant molecules at the gas-liquid interface, reduces the efficiency of gas transfer between bubbles. The Marangoni effect is strengthened at higher altitudes, which improves the stability and prolongs the lifetime of the liquid film. In addition, the competing effects of liquid drainage and the Marangoni effect cause the height of liquid film to undergo cyclical fluctuations. This study provides practical guidance for the effective deployment of AFFF in high-altitude settings.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"434 ","pages":"Article 128075"},"PeriodicalIF":5.3,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144563344","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}
S. Blazquez , J. Troncoso , P. La Francesca , P. Gallo , M.M. Conde , C. Vega
{"title":"Extending the Madrid-2019 force field to the perchlorate anion: Role of charge distribution and validation with experiments on Mars-relevant aqueous solutions","authors":"S. Blazquez , J. Troncoso , P. La Francesca , P. Gallo , M.M. Conde , C. Vega","doi":"10.1016/j.molliq.2025.128035","DOIUrl":"10.1016/j.molliq.2025.128035","url":null,"abstract":"<div><div>The perchlorate anion (ClO<span><math><msubsup><mrow></mrow><mrow><mn>4</mn></mrow><mrow><mo>−</mo></mrow></msubsup></math></span>) has garnered increasing interest in recent years due to its presence on Martian soil (and subsoil). In this study, we extend the Madrid-2019 force field (which uses a scaled charge of ±0.85<em>e</em> for monovalent ions and the TIP4P/2005 model for water) to the perchlorate anion. We propose two models with identical Lennard-Jones parameters but different charge distributions (i.e., the total charge of the anion is -0.85 in both models, but the partial charges assigned to the Cl and O atoms differ in each model). The experimental densities of several soluble perchlorate salts (i.e., LiClO<sub>4</sub>, NaClO<sub>4</sub>, KClO<sub>4</sub>, Mg(ClO<sub>4</sub>)<sub>2</sub> and Ca(ClO<sub>4</sub>)<sub>2</sub>) are well described up to the solubility limit of each salt with both force fields. The viscosity of Mg(ClO<sub>4</sub>)<sub>2</sub> and Ca(ClO<sub>4</sub>)<sub>2</sub> solutions at 298.15 K and room pressure was also determined experimentally. The transport properties show differences due to the charge distribution; specifically, the model with a greater difference in partial charges between the ions is less viscous (thus exhibiting higher diffusion) and aligns more closely with experimental results. We also performed experimental measurements of density at ambient pressure as a function of temperature for supercooled Mg(ClO<sub>4</sub>)<sub>2</sub> and Ca(ClO<sub>4</sub>)<sub>2</sub> solutions and compared them against simulation results to locate the temperature at which the maximum in density occurs (TMD). The two models agree well with the experimental results although the exact location of the TMD is sensitive to the internal charge distribution within the perchlorate anion. Additionally, structural features of perchlorate solutions were calculated, finding negligible differences between the proposed models. Finally, we tested the possibility of combining the Madrid-2019 force field with the TIP4P/Ice model of water showing also excellent predictions of the experimental densities.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128035"},"PeriodicalIF":5.3,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144597146","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}