Journal of Molecular Liquids最新文献

{"title":"Synergistic aromatic – Hydroxyl groups influence towards physicochemical and thermal properties of choline based deep eutectic solvents","authors":"Theaveraj Ravi ,&nbsp;Asiah Nusaibah Masri ,&nbsp;Hasrinah Hasbullah ,&nbsp;Wan Zaireen Nisa Yahya ,&nbsp;Izni Mariah Ibrahim ,&nbsp;Rahmat Mohsin ,&nbsp;Dinie Muhammad ,&nbsp;Nur Syazwani Mohd Ali ,&nbsp;Jean-Marc Leveque","doi":"10.1016/j.molliq.2025.127575","DOIUrl":"10.1016/j.molliq.2025.127575","url":null,"abstract":"<div><div>This study presents a comprehensive comparison of the thermal kinetics degradation between choline chloride based Deep Eutectic Solvents (DESs). The importance of choline chloride based DES lies in their environmentally friendly nature and potential applications in various industries due to their low toxicity and biodegradability. Additionally, characterization includes structural characterization (FTIR), physicochemical characterization (density, viscosity, and refractive index), and thermal characterization (thermogravimetric analysis and differential scanning calorimeter) with three types of DES which are choline chloride – orcinol, choline chloride – ethylene glycol and choline chloride – phenol. The density and refractive index measurements indicate that ChCl – orcinol has the highest values, followed by ChCl – phenol, with ChCl – EG having the lowest density and viscosity. The viscosity values follow a non-similar pattern, with ChCl – phenol having the highest refractive index, ChCl – orcinol being next and ChCl – EG having the lowest. Regarding melting points, ChCl – EG has the lowest melting point which is below −50 °C, ChCl – phenol has a slight higher melting point at −12.9 °C, and ChCl – orcinol has the highest melting point, which is 11.4 °C. The comparison of thermal analysis was conducted using TGA, perform on all three types of DES at various heating rates (5, 10, and 15 °C/min) and temperature range from 50 °C to 700 °C. The thermogravimetric analysis results indicated that the ChCl – EG and ChCl – phenol exhibited lower thermal stability compared to ChCl – orcinol. Through a detailed analysis of kinetic parameters such as activation energy (Ea) and pre-exponential factor (log A) using Kissinger-Akahira-Sunose (KAS), Flynn-Wall-Ozawa (FWO) and Starink methods, it was determined that the average Ea and log A values of ChCl – orcinol were the lowest compared to ChCl – phenol, followed by ChCl – EG, which could be attributed to its higher thermal stability. In conclusion, this study demonstrated a strong relationship between the onset temperature (<span><math><msub><mi>T</mi><mi>o</mi></msub></math></span>), decomposition temperature (<span><math><msub><mi>T</mi><mrow><mi>m</mi><mi>a</mi><mi>x</mi></mrow></msub></math></span>), log A and Ea and values of DESs and their thermal stability.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127575"},"PeriodicalIF":5.3,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856075","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":"Sustainable drug delivery innovations: Enhancing Ferulic Acid release using Deep Eutectic Solvents in dimyristoyl phosphatidylcholine (DMPC) systems","authors":"Souhib Bennaadja ,&nbsp;El Khamsa Soltani ,&nbsp;Djamel Ghernaout ,&nbsp;Malik Albrahim ,&nbsp;Yacine Benguerba","doi":"10.1016/j.molliq.2025.127572","DOIUrl":"10.1016/j.molliq.2025.127572","url":null,"abstract":"<div><div>This study introduces an innovative strategy for optimizing Deep Eutectic Solvents (DES) to achieve controlled release of Ferulic Acid (FA) within Dimyristoylphosphatidylcholine (DMPC) liposomes, leveraging advanced computational techniques. We synthesized and characterized various DES formulations, assessing their solubility, stability, and interaction energies with FA using the COSMO-RS (COnductor-like Screening MOdel for Realistic Solvation) and COSMOmic methodologies. Quantitative results indicate that specific DESs significantly enhance FA solubility compared to conventional solvents like ethanol. For instance, DES07, incorporating betaine and acetic acid, achieved a solubility enhancement with a Weight Solubility in Liquid Equilibrium (WSLE) of 0.28067 and log₁₀(xSLE) of −0.58076, surpassing ethanol’s WSLE of 0.01282 and log₁₀(xSLE) of −2.51276. Furthermore, we investigated FA diffusion and release kinetics within the liposomal environment, providing crucial insights for designing more efficient and sustainable drug delivery systems. These findings highlight the potential of DES as an environmentally friendly alternative in pharmaceutical applications, particularly for improving the bioavailability and controlled release of hydrophobic drugs like Ferulic Acid. Using DES07 and DES08 resulted in solubility levels over 20 times higher than ethanol while enhancing liposomal stability, as demonstrated by favorable free energy profiles and diffusion coefficients.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127572"},"PeriodicalIF":5.3,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864867","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":"Determinants for arginine-mediated modulation of thermodynamic stability and conformational dynamics of horse cytochrome c","authors":"Rajesh Kumar ,&nbsp;Gurmeet Kaur ,&nbsp;Sandeep Kumar ,&nbsp;Deepak Sharma ,&nbsp;Bhupesh Goyal ,&nbsp;Jayanti Rawat ,&nbsp;Sumit Kumar ,&nbsp;Kiranjot Kaur ,&nbsp;Rajesh Kumar","doi":"10.1016/j.molliq.2025.127596","DOIUrl":"10.1016/j.molliq.2025.127596","url":null,"abstract":"<div><div>Arginine and its salts enhance protein refolding and suppress protein aggregation. The present work delineates the molecular basis by which the arginine alters the thermodynamic stability and conformational dynamics of horse cytochrome <em>c</em> (h-cyt <em>c</em>) in aqueous and denaturant media. The analysis of effect of arginine on the thermally and guanidinium chloride (GdmCl)-induced unfolding of ferrocytochrome <em>c</em> (h-cyt <em>c</em>^II) showed that the arginine reduces the thermodynamic stability of h-cyt <em>c</em>^II. The MD simulation was applied to quantitatively estimate the preferential interaction coefficient of h-cyt <em>c</em>^II at different arginine concentrations. The increase in the preferential interaction coefficient of h-cyt <em>c</em>^II with arginine concentration reveals that interaction of arginine molecules with protein contributes to the arginine-mediated decrease in thermodynamic stability of h-cyt <em>c</em>^II. Further analysis showed that the efficacy of arginine in exhibiting additive or counteracting effects on the denaturing efficiency of GdmCl is dependent upon arginine concentration. The analysis of MD simulation of h-cyt <em>c</em>^II to understand the effect of arginine on [GdmCl] denaturation shows that (i) arginine increases the conformational-fluctuations and decreases the structural stability of h-cyt <em>c</em>^II (ii) arginine increases the helical content with a simultaneous decrease in the β-sheet of protein, and (iii) arginine alters the [GdmCl]-dependent conformational change of h-<em>c</em>yt c^II.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127596"},"PeriodicalIF":5.3,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864865","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":"Interactions between cationic surfactant and poly ethylene glycol: Effect of the polymer concentration and alkyl chain length of surfactant","authors":"Nabi Bamyani,&nbsp;Ahmad Bagheri","doi":"10.1016/j.molliq.2025.127598","DOIUrl":"10.1016/j.molliq.2025.127598","url":null,"abstract":"<div><div>The interaction between a homologous series of n-alkyltrimethylammonium bromides (<span><math><mrow><msub><mi>C</mi><mi>n</mi></msub><msub><mi>H</mi><mrow><mn>2</mn><mi>n</mi><mo>+</mo><mn>1</mn></mrow></msub><mover><mi>N</mi><mo>+</mo></mover><msub><mfenced><mrow><mrow><mi>C</mi><msub><mi>H</mi><mn>3</mn></msub></mrow></mrow></mfenced><mn>3</mn></msub><mi>B</mi><msup><mi>r</mi><mo>-</mo></msup></mrow></math></span>; <em>n</em> = 12 (DOTAB), 14 (TTAB), and 16 (CTAB)) and polyethylene glycol 4000 (PEG) were investigated in aqueous solution using electrical conductivity method and zeta potential (ζ-potential) technique at 298.15 K. The variation of the specific conductivity <em>vs.</em> surfactant concentration shows one breakpoints, which is called the critical micelle concentrations (CMC). This point (CMC) in the presence of aqueous PEG solutions (0.1, 0.5, 1, 2.5, 4 and 6 %w/v) were determined for different surfactants by using the Carpena method. Some physicochemical parameters have been calculated such as pre- and post-micellar slopes (<em>S</em>₁ and <em>S</em>₂), degree of counter-ion binding (<em>α</em>), standard Gibbs free energy of micellization (<span><math><mi>Δ</mi><msubsup><mi>G</mi><mrow><mi>m</mi><mi>i</mi><mi>c</mi></mrow><mn>0</mn></msubsup></math></span>) and the Gibbs free energy of transfer (<span><math><mrow><mi>Δ</mi><msubsup><mi>G</mi><mrow><mi>trans</mi></mrow><mn>0</mn></msubsup></mrow></math></span>). It can be seen that the CMC value increases almost linearly with increasing polymer concentration in each system (except CTAB) and the slopes depends on alkyl chain length of surfactant. The calculated values of <span><math><mi>Δ</mi><msubsup><mi>G</mi><mrow><mi>m</mi><mi>i</mi><mi>c</mi></mrow><mn>0</mn></msubsup></math></span> are negative in all studied systems indicating the spontaneity and stability of the micellization. In the second section of manuscript, a comprehensive study of the ζ-potential of PEG (at two different percentages) in contact with aqueous solutions containing DOTAB, TTAB, and CTAB surfactants is studied. From the obtained results, it can be suggested that PEG molecules can give solvophobic effect which increases the CMC of cationic surfactants compared to that in pure water.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127598"},"PeriodicalIF":5.3,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850070","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":"Chitosan/hydroxypropyl methylcellulose acetate succinate nanoparticles as a promising delivery system for curcumin in MDA-MB-231 breast cancer cells","authors":"Layla Schlichting ,&nbsp;Giuliana Valentini ,&nbsp;Bruna M. Santos ,&nbsp;Mariele P. Sanches ,&nbsp;Rafael V. Soares ,&nbsp;Rodrigo H. Saatkamp ,&nbsp;Maicon R. Kviecinski ,&nbsp;Ariane Zamoner ,&nbsp;Alexandre Luis Parize","doi":"10.1016/j.molliq.2025.127600","DOIUrl":"10.1016/j.molliq.2025.127600","url":null,"abstract":"<div><div>Breast cancer is a global public health problem that transcends borders and cultures, impacting lives on every continent. Flavonoids such as curcumin (CUR) have gained prominence as anti-tumor agents. However, some of curcumin’s physicochemical features limit its efficacy. For this reason, new strategies, such as polymeric nanoparticles (pNPs), have been developed to increase curcumin’s solubility in water and protect it from degradation. In this study, pNPs composed of hydroxypropylmethylcellulose acetate succinate (HPMCAS), chitosan (CTS) without (HPMCAS@CTS) and with curcumin (HPMCAS@CTS-CUR), were produced by the ionic gelation method, trying different compositions and stirring times, for breast cancer treatment. The addition of curcumin showed an increase in the average diameter of the NPs (156.4 ± 1 to 206 ± 1 nm), and a decrease in polydispersity (0.206 to 0.180). Nanostructures demonstrated a round-shaped profile by TEM. Calorimetry and spectroscopy analyses suggested the successful incorporation of CUR into the polymer matrix, with a total of 0.23 mg mL⁻¹ encapsulated and an efficiency of 99.97 %. HPMCAS@CTS-CUR nanoparticles presented strongly increased cytotoxicity against the MDA-MB-231 human breast cancer cell line compared to free CUR. Additionally, in the colony forming units (CFU) assay, the number of CFUs decreased. Furthermore, the nanoparticle formulation inhibited cell migration, highlighting its potential to improve CUR’s therapeutic efficacy against breast tumors and prevent metastasis. These findings highlight the potential of the nanoparticle delivery system in improving the antitumor performance of CUR.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127600"},"PeriodicalIF":5.3,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864868","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 the potential of Cucurbitacin analogs as HMGB1 inhibitors in glioblastoma multiforme: Insights from molecular docking and MD simulation of various triterpenoids","authors":"Sucharita Patra,&nbsp;Ranabir Majumder,&nbsp;Shreya Banerjee,&nbsp;Mahitosh Mandal","doi":"10.1016/j.molliq.2025.127555","DOIUrl":"10.1016/j.molliq.2025.127555","url":null,"abstract":"<div><div>Glioblastoma multiforme (GBM) is the most aggressive and prevalent central nervous system (CNS) malignancy, characterized by tumor heterogeneity and poor prognosis. In GBM, tumor-induced inflammation, hypoxia, and cellular damage release damage-associated molecular patterns (DAMPs) like High Mobility Group Box 1 (HMGB1). HMGB1 exerts both tumor-promoting and tumor-suppressive effects, its functional outcome is regulated by its subcellular localization, redox state, and the immune cell infiltrate within the tumor microenvironment (TME). In our study, we focus on confirming the protumorigenic role of HMGB1 using bioinformatic tools to further validate its contribution to tumor progression. Therefore, targeted inhibition of HMGB1 seems to be a promising therapeutic strategy. Glycyrrhizin, a triterpenoid, is a known HMGB1 inhibitor. We aimed to create a more effective inhibitor by utilizing structural insights of glycyrrhizin. We used computational screening to evaluate the bioactivity of other potential triterpenoids as HMGB1 inhibitors in the context of GBM. Molecular docking and MD simulation were performed to screen the triterpenoid library. We found that triterpenoids like cucurbitacin E, F, I, and K have a higher potential to bind at the TLR4 and RAGE binding domains of HMGB1 compared to glycyrrhizin. These domains are crucial for HMGB1-receptor interactions, which enhance GBM malignancy. Moreover, drug-likeness and pharmacokinetic analyses of cucurbitacins indicated favorable therapeutic profiles. Our findings advance the discovery of novel HMGB1 inhibitors, improve GBM treatment, and establish a foundation for further validation and clinical applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127555"},"PeriodicalIF":5.3,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850069","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 novel eco-friendly depressant using Chlorella pyrenoidosa for flotation separation of hematite from quartz","authors":"Yu Zheng,&nbsp;Zhichao Yang,&nbsp;Qing Teng,&nbsp;Suhong Zhang,&nbsp;Ni Gao","doi":"10.1016/j.molliq.2025.127591","DOIUrl":"10.1016/j.molliq.2025.127591","url":null,"abstract":"<div><div>The flotation separation of hematite and quartz presents significant challenges due to the easy activation of quartz by metal cations, which reduces the selectivity of fatty acid collectors. In this work, <em>Chlorella pyrenoidosa</em> (CP) was employed as a quartz depressant in iron ore flotation. Micro-flotation results indicated that CP showed excellent separation efficiency for hematite from quartz using sodium oleate (NaOL) as a collector, and the artificial mixed mineral tests indicated that the TFe grade of the concentrate and recovery rate reached 60.40 % and 83.74 %, respectively. The adsorption measurements and contact angle analysis results show that the adsorption of CP on the hematite surface is lower than on the quartz surface, and the binding of CP to Fe(III) hinders the adsorption of NaOL on the quartz surface. The functional groups and adsorption mechanism of CP were further investigated by FTIR and XPS analysis. The results demonstrate that combining Fe(III) with –COOH and –OH groups on the surface of the CP cell wall facilitate selective adsorption on the mineral surface. The weak adsorption of Fe(III)-CP on the hematite surface does not hinder the strong chemical adsorption of NaOL on the hematite surface, whereas the chemical adsorption of Fe(III)-CP on the quartz surface prevents the adsorption of NaOL on the quartz surface and depresses the flotation of quartz. Therefore, the flotation separation of hematite from quartz was successfully accomplished. The model of flotation separation of hematite from quartz system with CP and NaOL was drawn.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127591"},"PeriodicalIF":5.3,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143847731","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":"Enhanced flow diversion using combined nanoparticles and biodegradable zwitterionic viscoelastic surfactants","authors":"Mohammad Mehdi Hooshmand ,&nbsp;Ali Khoshsima ,&nbsp;Masoud Riazi ,&nbsp;Jafar Qajar","doi":"10.1016/j.molliq.2025.127589","DOIUrl":"10.1016/j.molliq.2025.127589","url":null,"abstract":"<div><div>Efficient oil recovery in low-permeability reservoirs is often hindered by the inability of hydrocarbons to migrate from the matrix to the wellbore. To address this challenge, petroleum engineers utilize viscoelastic surfactant (VES)-based diverters for any injection by the purpose of Well Stimulation or Enhanced Oil Recovery (EOR), particularly in reservoirs with complex permeability variations. VES molecules self-assemble into worm-like micelles (WLMs) at concentrations above a critical micelle concentration (CMC), forming dynamic networks that impart viscoelasticity and enhance fluid diversion efficiency.</div><div>This study introduces a novel approach by optimizing an Environmentally Friendly, Biodegradable, and Cost-Effective Zwitterionic VES formulation through nanoparticle incorporation, enabling a reduction in VES concentration (2 and 3 wt% instead of 6 wt%) while maintaining or enhancing performance. Key innovations include (1) improving the rheological properties of VES, (2) reducing chemical usage by integrating nanoparticles, and (3) employing micromodel screening to minimize costly core-flooding experiments. Experimental evaluations examined the impact of colloidal silica (SiO₂) and magnesium oxide (MgO) on zwitterionic VES solutions under standard oilfield brine conditions. Results demonstrated that SiO₂ significantly improved viscosity retention and thermal stability up to 95 °C, whereas the MgO-VES combination failed to meet performance criteria. Notably, SiO₂-enhanced VES successfully diverted over 81 % of the injected fluid from high- to low-permeability zones, underscoring its potential for optimizing oil recovery in heterogeneous reservoirs.</div><div>This study provides a cost-effective and thermally stable VES formulation, offering a promising solution for fluid diversion in complex reservoir conditions.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127589"},"PeriodicalIF":5.3,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869571","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":"Solubility of Fmoc-d-tryptophan in twelve mono-solvents: Solvent effects analysis, molecular simulation, model correlation and comparison with structurally similar substances","authors":"Long Zhao ,&nbsp;Benbo Zhu ,&nbsp;Junjie Li ,&nbsp;Min Ding ,&nbsp;Yusheng Xiao ,&nbsp;Peng Wang ,&nbsp;Bingbing Li","doi":"10.1016/j.molliq.2025.127553","DOIUrl":"10.1016/j.molliq.2025.127553","url":null,"abstract":"<div><div>Fmoc-<span>d</span>-tryptophan, a derivative of tryptophan, is a widely used compound in biochemistry and drug discovery. Consequently, it was necessary to study the solubility of Fmoc-<span>d</span>-tryptophan in single solvents to fill the gap of the database. The solubility of Fmoc-<span>d</span>-tryptophan in twelve mono-solvents (methanol, ethanol, <em>n</em>-propanol, <em>n</em>-butanol, isopropanol, isobutanol, methyl acetate, ethyl acetate, propyl acetate, butyl acetate, acetone, acetonitrile) was determined using the static gravimetric method over the temperature range of 283.15 K–323.15 K. In all solvents the Fmoc-<span>d</span>-tryptophan solubility increased with increasing temperature. The internal interactions of Fmoc-<span>d</span>-tryptophan were elucidated through the utilization of molecular simulations incorporating molecular electrostatic potential surfaces (MEPs) and interaction energy calculations. It was established that the solvation behavior is predominantly influenced by solvent polarity (<em>E</em>_T(30)) and hydrogen bonding, with additional factors such as the cohesion energy density exerting a contributory effect. The relationship between the solubility of different substances with similar structure in the same solvent is then discussed by comparing the solubility behavior of <span>d</span>-tryptophan, <span>l</span>-tryptophan and Fmoc-<span>d</span>-tryptophan. Furthermore, four models (Modified Apeblat, NRTL, Margules and UNIQUAC) were employed to fit the solubility data, with the Modified Apeblat model offering the most accurate representation.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127553"},"PeriodicalIF":5.3,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143825776","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":"Exploration of the adsorption behavior of arsenate on MIL-88B-tpt and the effect of other ions on this process: A molecular dynamics simulation study","authors":"Fahimeh Hosseinkhani,&nbsp;Nahid Farzi","doi":"10.1016/j.molliq.2025.127594","DOIUrl":"10.1016/j.molliq.2025.127594","url":null,"abstract":"<div><div>The molecular detail and the ability of arsenate adsorption by MIL-88B-tpt were investigated using molecular dynamics simulation. The mean square displacement, root mean square deviation, radial distribution function, binding energy, kinetic model, and adsorption isotherm model were investigated. The best number of arsenate ions that can be removed by 8.08 mol of MIL-88B-tpt in the simulation box is 6 arsenate ions. The calculated binding energy of the different amounts of arsenate ions to MIL-88B-tpt has also justified the strong interaction of the system, including 6 mol of arsenate ions with MIL-88B-tpt. The arsenate ions are absorbed through the formation of As-O…Fe bridges and through hydrogen bonds with another arsenate, and is directly adsorbed.</div><div>The simulation results indeed confirmed that the arsenate adsorption on MIL-88B-tpt can be well-described by both the pseudo-second-order kinetic model and the Langmuir isotherm model, which suggests that the adsorption of arsenate on MIL-88B-tpt was simultaneously influenced by the adsorbate and adsorbent concentrations, and the calculated maximum absorption is 151.51 mg/g.</div><div>The effect of the presence of lead (II) nitrate and sodium phosphate on arsenate adsorption was also investigated. The presence of lead and phosphate ions has increased the MSD values of arsenate ions by increasing the free arsenate ions and the occupation of the adsorption sites. It is deduced from the simulation results that the negative effect of phosphate ions on arsenate absorption is a little more than that of lead ions.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127594"},"PeriodicalIF":5.3,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143852175","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}