Journal of Molecular Liquids最新文献

{"title":"Retraction notice to “The investigation of energy management and atomic interaction between coronavirus structure in the vicinity of aqueous environment of H2O molecules via molecular dynamics approach” [J. Mol. Liq. 341 (2021) 117430]","authors":"Hui-Hui Guo , Mohd Yazid Bajuri , Hussam Alrabaiah , Taseer Muhammad , S. Mohammad Sajadi , Ferial Ghaemi , Dumitru Baleanu , Arash Karimipour","doi":"10.1016/j.molliq.2025.127672","DOIUrl":"10.1016/j.molliq.2025.127672","url":null,"abstract":"","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127672"},"PeriodicalIF":5.3,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143946699","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":"Lenalidomide as a molecular glue: Modulating human serum albumin self-interactions and aggregation","authors":"Maisam Khaledian ,&nbsp;Adeleh Divsalar ,&nbsp;Farideh Badalkhani-Khamseh ,&nbsp;Ali Akbar Saboury ,&nbsp;Behafarid Ghalandari ,&nbsp;Xianting Ding ,&nbsp;Mona Zamanian-Azodi","doi":"10.1016/j.molliq.2025.127717","DOIUrl":"10.1016/j.molliq.2025.127717","url":null,"abstract":"<div><div>Lenalidomide (LNA), a potent immunomodulatory drug, acts as a molecular glue that enhances drug-protein interaction. This study investigates the interaction between LNA and human serum albumin (HSA), focusing on structural modifications and protein aggregation. Employing a combination of spectroscopic techniques, including intrinsic fluorescence, temperature scanning, and circular dichroism (CD), alongside molecular docking and molecular dynamics (MD) simulations, we explored the drug–protein interaction dynamics and thermodynamic parameters. Our findings reveal that LNA induces both dynamic and static quenching mechanisms, primarily driven by hydrophobic interactions. Temperature scanning fluorescence showed no significant change in HSA’s melting temperature (T_m) with LNA. CD analysis indicated an increase in beta-sheet content, suggesting enhanced protein aggregation. Additionally, our analyses confirmed the increased size and stability of HSA aggregates in the presence of LNA. Docking simulations identified subdomain IIA as the primary binding site for the HSA-LNA complex, with a binding energy of −7.8 kcal·mol⁻¹. Key interactions, including hydrogen bonding and van der Waals forces, were driven by residues such as His 146, Asp 108, and Ala 194, ensuring stable and specific ligand binding. Molecular dynamics (MD) simulations revealed the temperature-dependent dynamics of HSA and its ligand-bound complex. Analyses of root mean square deviation (RMSD) and root mean square fluctuation (RMSF) indicated minor structural changes and variations in flexibility at both 298 and 310 K, with ligand binding providing slight stabilization to the protein at lower temperatures. Additional studies are warranted to fully elucidate the conformational effects induced by drug binding. Radius of gyration analysis suggested a subtle expansion of the protein upon ligand binding. Hydrogen bond analysis demonstrated stable interactions, averaging 3.0 bonds at 298 K and 3.4 bonds at 310 K, underscoring their significance in complex stabilization. Solvent-accessible surface area (SASA) analysis indicated that HSA-ligand complexes possess less dense microstructures compared to free HSA, with increased solvent accessibility at both temperatures. Interaction energy calculations and MM-PBSA studies revealed stronger binding affinities at 310 K, primarily driven by van der Waals forces, which is consistent with experimental findings. These insights into the molecular interactions between LNA and HSA provide valuable implications for drug development and therapeutic applications, highlighting the potential of LNA as a molecular glue in modulating protein interactions.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127717"},"PeriodicalIF":5.3,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143907125","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":"Improving the electro-optics of chiral self-assembling materials exhibiting ferroelectric mesophase via Cd1−xZnxS/ZnS core/shell quantum dot guest additives","authors":"Pankaj Kumar Tripathi ,&nbsp;Shishir Shukla ,&nbsp;Tripti Vimal ,&nbsp;Kaushlendra Agrahari ,&nbsp;Sandeep Kumar ,&nbsp;Dharmendra Pratap Singh","doi":"10.1016/j.molliq.2025.127718","DOIUrl":"10.1016/j.molliq.2025.127718","url":null,"abstract":"<div><div>The dispersion of quantum dots (QDs) in mesophase material is an alternative method to change the physical properties of the host liquid crystalline material. During the last decade, core shell QDs-LC composites have attracted considerable attention by virtue of their potential applications. In the present work, we investigate the phase transitional, dielectric and electro-optical characterization of a 10OHF ferroelectric liquid crystal (FLC) material with the suspension of four different concentrations (0.25 %, 0.5 %, 1.0 % and 1.5 % wt./wt.) of Cd_1−xZn_xS/ZnS core/shell QDs as a function of temperature, voltage and frequency. The 10OHF compound exhibit ferroelectricity due to its inherent chirality in the smectic C (SmC*) phase which can be tuned by applying an external electric field. The lower dispersion of QDs (up to 1 wt%) in 10OHF causes a faster electro-optic response in the order of 1 ms, attributed to the combined effects of rotational viscosity and surface anchoring. The presence of QDs influences the properties of the pure FLC, such as response time, spontaneous polarization, permittivity, etc. This change in physical properties is associated with the mutual interactions between QDs and FLC molecules and subsequent change in orientational molecular ordering. Mutual interactions between LC molecules and QDs have been verified by the Fourier-transform infrared spectroscopy. Reduced spontaneous polarization-tilt angle (<em>Ps-θ</em>) coupling and enhanced response of LC/QDs composites are highly advantageous for photonic and electro-optical applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127718"},"PeriodicalIF":5.3,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143907111","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":"Evaluation of stability, physicochemical properties, in vitro release behavior, and antioxidant activity of α-tocopherol encapsulated in ethyl(hydroxyethyl)cellulose (EHEC) films","authors":"Greice M. Zickuhr ,&nbsp;Leandro G. Nandi ,&nbsp;Juliana P. Dreyer ,&nbsp;Rafael F.N. Quadrado ,&nbsp;André R. Fajardo ,&nbsp;Larissa N. Carli ,&nbsp;Ismael C. Bellettini","doi":"10.1016/j.molliq.2025.127645","DOIUrl":"10.1016/j.molliq.2025.127645","url":null,"abstract":"<div><div>This study aimed to develop ethyl hydroxyethyl cellulose (EHEC) films with antioxidant properties by incorporating an oil-in-water emulsion composed of ethyl hydroxyethyl cellulose and dodecanoic acid (EHEC-C₁₂), loaded with α-tocopherol. The EHEC-C₁₂ derivative, with degrees of substitution (DS) ranging from 9.0 to 20.0 %, exhibited pronounced hydrophobicity and enhanced surface activity, indicating surfactant-like behavior due to the presence of alkyl groups covalently bonded to the polymer backbone. This amphiphilic nature proved essential for stabilizing α-tocopherol within the emulsion system. Emulsions containing 1–3 wt% α-tocopherol, as well as free α-tocopherol (2 wt%), were incorporated into the EHEC matrix to form films. Embedding α-tocopherol in the films significantly improved its stability under ambient conditions for up to 72 days and under UV radiation (λ = 254 nm) for 6 h, as well as increased its thermal degradation temperature (from 200 to 263 °C). The use of the EHEC-C₁₂ emulsion promoted a more uniform dispersion of α-tocopherol in the polymeric network, with minimal effects on the films’ barrier, thermal, and mechanical properties. Rapid release of α-tocopherol was observed in absolute ethanol, with approximately 50 % released within the first 15 min. Additionally, the incorporation of α-tocopherol enhanced the antioxidant activity of the films, which increased proportionally with its concentration.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127645"},"PeriodicalIF":5.3,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904415","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":"Kinetics investigation of CH4 hydrates formation in the silicon carbide foam ceramics","authors":"Lanyun Wang ,&nbsp;Chao Yu ,&nbsp;Yongliang Xu ,&nbsp;Tingxiang Chu ,&nbsp;Zhengyan Wu ,&nbsp;Kun Zhang","doi":"10.1016/j.molliq.2025.127713","DOIUrl":"10.1016/j.molliq.2025.127713","url":null,"abstract":"<div><div>Hydrate-based solidification of CH₄ storage and transportation is a potential technology which will be utilized in the separation of coal-bed gas, natural gas and biomass gas. Chemical additives and porous materials are usually used for accelerating the CH₄ hydrate formation and increasing the CH₄ capacity. Here, the silicon carbide foam ceramics (SFC) as a porous medium in combination with tetrabutylphosphonium bromide ([P_{4 4 4 4}]Br) and 1,3-dioxolane as chemical promoters were used to influence CH₄ hydrate formation and decomposition properties. The experimental results show that the presence of SFC leads to shortened induction time of CH₄ hydrate nucleation by 15 ∼ 25 % and increased gas storage capacity by 30 ∼ 40 % compared to that in pure water. Adding [P_{4 4 4 4}]Br reduces the induction time by only 3 %–10 % while increases gas capacity by nearly 30 %. In contrast, the 1,3-dioxlane demonstrates superior effectiveness in promoting CH₄ hydrate growth with induction time shortened by 40 %–60 %. Compared to pure water systems, SFC + 1,3-dioxolane may enhance the gas capacity of around 80 %. In terms of dissociation process, CH₄ hydrate formed in the SFC have lower dissociation temperature and shorter pre-dissociation time, indicating that hydrate formed in the porous space is easy to decompose. Moreover, after adding 1,3-dioxolane, the decomposition time was shortened further. However, 30PPI SFC is optimal for its higher dissociation temperature and longer pre-dissociation time.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127713"},"PeriodicalIF":5.3,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904414","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":"Retraction notice to “Solvent-solute polarity, electrophilic, steric effects, reactive sites, themodynamic quantities discussion and biological evaluation of lung cancer antiproliferative activities of spirobrassinin derivatives” [J. Mol. Liq. 385 (2023) 122382]","authors":"Sheryl Cherian Parakkal ,&nbsp;S. Muthu ,&nbsp;Riya Datta ,&nbsp;Shine Kadaikunnan ,&nbsp;Ghulam Abbas","doi":"10.1016/j.molliq.2025.127689","DOIUrl":"10.1016/j.molliq.2025.127689","url":null,"abstract":"","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127689"},"PeriodicalIF":5.3,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143946527","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":"Occurrence characteristics and enrichment regularities of CH4 and CO2 in clay reservoirs: Implication for in-situ CO2 sequestration with shale gas recovery","authors":"Peng Xu ,&nbsp;Yingqiang Qian ,&nbsp;Xiaoqiang Liu ,&nbsp;Chengshuang Liu ,&nbsp;Yujian Ni ,&nbsp;Jia Jia ,&nbsp;Meijun Li ,&nbsp;Zeqin Chen","doi":"10.1016/j.molliq.2025.127710","DOIUrl":"10.1016/j.molliq.2025.127710","url":null,"abstract":"<div><div>Understanding the in-situ occurrence states and enrichment characteristics of CH₄ and CO₂ in shale reservoirs is a prerequisite for optimizing the approach of CO₂ sequestration with enhanced gas recovery (CS-EGR) technology. The divergent structural characteristics of montmorillonite (high surface area/swelling capacity) and illite (stable framework) critically govern gas adsorption and transport dynamics in shale formations. In this work, composite clay reservoirs comprised of montmorillonite and illite were modeled to investigate the adsorption behaviors of CH₄ and CO₂ at actual geological depth by molecular simulations. Density functional theory calculations demonstrate the physisorption manners of CH₄ and CO₂ on heterogeneous clay surfaces. Al- and Mg-doped sites show preferential adsorption to gas molecules, particularly to CO₂. Based on grand canonical Monte Carlo and molecular dynamics simulations, the density distributions, adsorption capacities and absorption heats of CH₄ and CO₂ were analyzed to characterize their in-situ occurrence states and enrichment regularities as well as the efficiency of CO₂ displacing CH₄. The enrichment region of adsorbed CH₄ is predicted to be beyond 3200 m, while the optimal depth for CO₂ storage is around 800 m, accounting for the high CH₄ displacement efficiency. A CO₂/CH₄ pressure ratio of 1/4 was found to be economically favorable for efficient displacement of adsorbed CH₄. These findings have clarified the adsorption mechanisms of CH₄ and CO₂ in clay reservoirs, which are essential for the reliable evaluation and economic exploitation of shale gas and the sequestration of CO₂ in clay reservoirs.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127710"},"PeriodicalIF":5.3,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143912320","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 thermodynamic properties of polyol deep eutectic solvents: Based on electrostatic potential polarization and inverse gas chromatography","authors":"Dingkai Hu,&nbsp;Qiang Wang,&nbsp;Xinyue Wang,&nbsp;Wenna Wang,&nbsp;Yali Chen,&nbsp;Muhammad Furqan","doi":"10.1016/j.molliq.2025.127705","DOIUrl":"10.1016/j.molliq.2025.127705","url":null,"abstract":"<div><div>This study innovatively combines molecular electrostatic potential (ESP) analysis with inverse gas chromatography (IGC) to systematically probe the thermodynamic behavior of polyol deep eutectic solvents (DESs), offering a dual-methodology framework for green solvent design in complex industrial separations. By integrating quantum chemical polarity mapping of three DESs with temperature-dependent interaction measurements across 41 solute probes, we establish a critical correlation between functional group polarity and hydrogen-bonding capacity. The ESP analysis uniquely reveals that the interaction strength order follows: alcohols &gt; ketones &gt; ethers &gt; esters &gt; halocarbons &gt; aromatics &gt; alkanes, directly linking molecular polarization effects to separation selectivity. Through precise IGC determination of infinite dilution activity coefficients (303.15–343.15 K), we demonstrate thermally responsive solvent–solute interactions, where 85 % of tested systems exhibit decreasing affinity with rising temperature. Notably, the DESs achieve superior selectivity and capacity in benzene-methanol separation compared to conventional ionic liquids and existing DES benchmarks, validating their potential as sustainable alternatives. This work provides a novel paradigm for rational DES screening through coupled computational-experimental analysis, advancing the mechanistic understanding of hydrogen-bond-driven separations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127705"},"PeriodicalIF":5.3,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143907007","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":"Retraction notice to “The molecular dynamics study of atomic management and thermal behavior of Al-water nanofluid: A two phase unsteady simulation” [J. Mol. Liquids 340 (2021) 117286]","authors":"Yunhong Shi ,&nbsp;Seyedmahmoodreza Allahyari ,&nbsp;S.Mohammad Sajadi ,&nbsp;Mashhour A. Alazwari ,&nbsp;Payam Firouzi ,&nbsp;Nidal H. Abu-Hamdeh ,&nbsp;Ferial Ghaemi ,&nbsp;Dumitru Baleanu ,&nbsp;Arash Karimipour","doi":"10.1016/j.molliq.2025.127665","DOIUrl":"10.1016/j.molliq.2025.127665","url":null,"abstract":"","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127665"},"PeriodicalIF":5.3,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143946525","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 revealing the non-monotonic variation of oil–water interfacial tension under the effect of cations and asphaltenes","authors":"Faxue Zhang ,&nbsp;Boyao Wen ,&nbsp;Xi Lu ,&nbsp;Haibo Wang ,&nbsp;Zhengyuan Luo ,&nbsp;Bofeng Bai","doi":"10.1016/j.molliq.2025.127709","DOIUrl":"10.1016/j.molliq.2025.127709","url":null,"abstract":"<div><div>The cations can significantly affect the interfacial dynamics of asphaltene molecules, which greatly change the mechanics of oil–water interfaces and thus have a remarkable impact on the chemical flooding process of heavy oil. However, Due to the weak amphiphilic property of asphaltene, the effects of cations on the interfacial behaviors of asphaltene as well as the interfacial mechanics are still unclear. Here, we study the effects of different types and concentrations of cations (Na⁺, Ca²⁺ and Mg²⁺) on the interfacial tension of oil–water systems with different asphaltenes (C5Pe) concentrations by using molecular dynamics simulations. As asphaltene concentration rises, the stronger interactions between cation and asphaltene induce an interfacial enrichment of asphaltenes, resulting in a decrease of interfacial tension. The cations have a more prominent impact on the interfacial tension when the oil–water interfaces reach supersaturated adsorption state of asphaltene molecules. The interfacial tension shows a non-monotonic variation with cation concentration increasing, which has a minimum at intermediate cation concentrations in our simulations. We explain this non-monotonic dependence of interfacial tension on cation concentration by a coupling effect of cations and asphaltene molecules. Under low cation concentrations, the interaction between cations and asphaltenes gradually enhances with cation concentration increasing, leading to a weaker <em>π</em>–<em>π</em> interaction between asphaltenes. Consequently, the asphaltene aggregates disperse and individual asphaltene molecules can easily migrate to the interface. The surface density of asphaltene thus increases, causing a reduction in interfacial tension. At high cation concentrations, cations strongly shield the electrostatic attraction between asphaltene and water molecules, so that the adsorption ability of asphaltenes at interface will weaken or even desorb, thus the interfacial tension elevate. Our results reveal the underlying mechanisms of the coupling effects between cations and asphaltenes on interfacial tension, which is of great significance for regulating the stability of the oil–water interface in the presence of asphaltenes.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127709"},"PeriodicalIF":5.3,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143907115","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}