Journal of Molecular Liquids最新文献

{"title":"Exploration of piperidine-2-carbaldehyde by spectroscopic, topology analysis, molecular docking, and molecular dynamic simulation with solvents effect – A DFT and TD-DFT approach","authors":"Deepthi Joseph ,&nbsp;Pradeep Katta ,&nbsp;R. Rajesh ,&nbsp;G. Saravana Kumar","doi":"10.1016/j.molliq.2024.126560","DOIUrl":"10.1016/j.molliq.2024.126560","url":null,"abstract":"<div><div>Density functional theory and spectroscopic techniques including Fourier Transform-IR, Fourier Transform-Raman, and UV–Visible are used in theoretical investigations on the compound Piperidine-2-carbaldehyde. The equilibrium shape, many molecule constituents, atom bonding, and vibrational frequencies are calculated using density functional theory. The Natural Bond Orbital researches and estimates the charge transfer of inter and intramolecular levels. The compound underwent topological investigations using QTAIM analysis. ELF, LOL, NCI and RDG analysis carried out. Using the HOMO and LUMO energy levels from the DFT method, all other relevant electronic factors that account for the biological activity of the compound are calculated. Simulated UV–Vis spectra with multiple solvents are used in the TD-DFT technique to determine the maximum absorption wavelength. In the qualitative and quantitative analysis, the volatile areas are identified by MEP and Fukui function analysis Molecular docking and drug-likeness are employed in drug discovery to treasure the ideal orientation of protein and ligand connections for neurological studies. The simulation of molecular dynamics confirms the interactions of the ligand on the protein framework.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"417 ","pages":"Article 126560"},"PeriodicalIF":5.3,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142699149","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":"One-pot synthesis of waste poly (vinyl-chloride) derived carbon dots for antimicrobial applications","authors":"Hardeep Kaur ,&nbsp;Kashish Garg ,&nbsp;Anshi Gupta ,&nbsp;Subhendu Chakroborty ,&nbsp;T. Jaison Jose ,&nbsp;Ibrahim A. Darwish ,&nbsp;Sandeep Kumar Shukla","doi":"10.1016/j.molliq.2024.126540","DOIUrl":"10.1016/j.molliq.2024.126540","url":null,"abstract":"<div><div>In the present scenario, poor waste management practices have caused the worldwide accumulation of plastic, leading to an increase in the magnitude of life-threatening diseases. Among them, the thermo-stable Poly (Vinyl-Chloride) (PVC) is the most harmful plastic pollutant found in pipes, flex, toys, and so on. Meanwhile, PVC flex having a 45-day life span, is widely employed in the field of marketing or advertising purposes, which ultimately finds its way into the landfills. This work focuses upon the upcycling of these banners by undergoing the facile hydrothermal synthesis, which was further characterized by UV–vis-spectroscopy, Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD) and high-resolution transmission electron microscopy (HR-TEM). The outcomes revealed the presence of crystalline structure in P-CD₁ &amp; P-CD₃ and the amorphous structure in P-CD₂, having carbon (C), nitrogen (N), hydrogen (H), Oxygen (O), and chlorine (Cl) in them. Additionally, these synthesized carbon dots, especially P-CD₃ having a particle size of 2.04 ± 0.86 nm show excellent effects against <em>Bacillus cereus</em> with a zone of 1.7 cm. and <em>Candida oralis</em> with a zone of 3.4 cm.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"417 ","pages":"Article 126540"},"PeriodicalIF":5.3,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142723863","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":"Excess properties, intermolecular interaction, and CO2 capture performance of diethylene glycol monomethyl ether + ethylenediamine binary mixed solutions","authors":"Jiaqi Zang ,&nbsp;Wenjie Zhai ,&nbsp;Yuchang Wang ,&nbsp;Bo Zhang ,&nbsp;Xiyue Ma ,&nbsp;Kai Ma ,&nbsp;Jianbin Zhang","doi":"10.1016/j.molliq.2024.126561","DOIUrl":"10.1016/j.molliq.2024.126561","url":null,"abstract":"<div><div>In this work, the density (<em>ρ</em>) and viscosity (<em>η</em>) values of diethylene glycol monomethyl ether (DEGME) (1) + ethylenediamine (EDA) (2) binary mixed solutions were experimentally measured over the temperature span of 298.15–318.15 K and at a constant pressure of 100.5 kPa. To delve into the physicochemical properties of the binary mixed solutions, the excess properties, including excess molar volume, viscosity deviation, and excess molar activation Gibbs free energy, and thermodynamic values, including activation Gibbs free energy<em>,</em> enthalpy change<em>,</em> entropy change<em>,</em> and activation energy, were systemically calculated. Furthermore, the relationship between mole fraction and temperature was modeled using the Jouyban-Acree (J-A) model and a least squares method. Additionally, the three-body McAllister, the four-body McAllister, the Eyring-Margules, and the Heric viscosity models were employed to establish a relationship between viscosity and mole fraction. The relationship between viscosity and temperature was determined utilizing the Arrhenius equation, and the Redlich-Kister (R-K) polynomial was applied to fit the excess molar volume, viscosity deviation, and excess molar activation Gibbs free energy values of the binary mixed solutions. To further validate the intermolecular interactions within the binary mixed solutions, Raman, UV, and ¹H NMR spectroscopic analyses, and density-functional theory (DFT) calculations were also conducted. These comprehensive analyses collectively confirmed the presence of significant intermolecular hydrogen bonds (IHBs) between the DEGME and EDA molecules, which are characterized as the –OH⋯NH₂– interaction. Ultimately, the CO₂ absorption capacity of the binary mixed solutions was examined, revealing that diethylene glycol monomethyl ether (DEGME) (1) + ethylenediamine (EDA) (2) binary mixed solutions owned superior CO₂ absorption efficiency, thus offering a promising approach for CO₂ capture.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"417 ","pages":"Article 126561"},"PeriodicalIF":5.3,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142723909","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":"Imidazolium-based poly(ionic liquid)/poly(vinyl alcohol) multifunctional supramolecular gels with self-healing, shape memory, and strain sensing","authors":"Haiyan Du ,&nbsp;Qing Xu ,&nbsp;Jiaying Wang ,&nbsp;Li Yang ,&nbsp;Feng You","doi":"10.1016/j.molliq.2024.126586","DOIUrl":"10.1016/j.molliq.2024.126586","url":null,"abstract":"<div><div>The functional ionic liquid gels have attracted increasing attention in the fields of smart sensors, flexible wearable devices, and artificial sensors, but it is challenging to develop multifunctional gels to meet the complex applications requirement. The aim of this work was to develop the multifunctional poly(ionic liquid) gels (PILGs) with conductivity, self-healing, high stretchability, redox-driven shape memory, and strain sensing. Considering the designable structure and conductivity of the poly(ionic liquid) (PILs), we proposed one hypothesis. Is it possible to synthesize the PILs and to fabricate the multifunctional PILGs through supramolecular self-assemble strategy? Herein, imidazolium-based PILs was synthesized, and poly(vinyl alcohol) (PVA) was chosen to composite with PIL for fabricating the gels. Apart from the hydrophilic and nontoxic property of PVA, another important reason of choosing it is that the hydroxyl groups in PVA could form hydrogen bonds with the strongly electronegative atoms (N, F, and O) in PIL.</div><div>As expected, the PILs/PVA mixed solution was converted to gels in acidic condition at room temperature, and the gelation mechanism was studied. The reversible non-covalent bonds endowed the gels with satisfied self-healing, strains sensing, and stable mechanical properties. The addition of PILs facilitated the gelation and improved the self-healing and strength. The healed PILGs sensors could monitor the human joint movement, facial expression, and speech recognition etc. The one-step solution gel transition strategy will provide a universal approach for preparing multifunctional gels, which have great potential in strain sensors, soft electronic materials, and portable testing equipment etc.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"417 ","pages":"Article 126586"},"PeriodicalIF":5.3,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142723904","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":"Scaffolds of Chitosan-metallic hybrids as antimicrobial wound dressing","authors":"Shengyu Zhang ,&nbsp;Muhammad Ali ,&nbsp;Farooq Nawaz ,&nbsp;Nisar Ali ,&nbsp;Adnan Khan ,&nbsp;Farman Ali ,&nbsp;Muhammad Hamid Khan ,&nbsp;Sidra ,&nbsp;Shakeel Ahmad ,&nbsp;Suhaib Rahman ,&nbsp;Arif Nawaz ,&nbsp;Rayya Ahmed Al Balushi ,&nbsp;Mohammad M. Al-Hinaai ,&nbsp;Thuraya Al-Harthy","doi":"10.1016/j.molliq.2024.126541","DOIUrl":"10.1016/j.molliq.2024.126541","url":null,"abstract":"<div><div>Chitosan is derived from chitin, which is a naturally occurring polysaccharide found in the exoskeletons of crustaceans like shrimp, crab, and lobster. Chitin undergoes deacetylation, to chitosan, which has various applications such as pharmaceuticals, food processing, and cosmetics. It has been widely investigated for wound dressings due to its potential to accelerate wound healing. The aim of this research addresses the limitations of traditional wound dressings by harnessing the synergistic effects of Chitosan and metallic nanocomposites to enhance antimicrobial efficacy and promote optimal wound healing. Chitosan-based nanocomposite scaffolds have gained expanded applications in the medical field, particularly in drug delivery, tissue engineering, and wound healing. Scaffolds play a crucial role in wound healing, providing a physical structure to support tissue regeneration and offer a unique combination of structural support, biocompatibility, and antimicrobial activity. Chitosan’s biocompatibility ensures minimal tissue irritation, making it an ideal candidate for wound dressings. The incorporation of nanometallic components into the chitosan matrix holds important potential for wound dressings. This review explains various combinations of chitosan-metal nanocomposites, such as Chitosan/nAg, Chitosan/nAu, Chitosan/nCu, Chitosan/nZnO, and Chitosan/nTiO₂, focusing on their contributions for the improvement of healing and infections, specifically focusing on explaining the toxicity and antimicrobial mechanisms of action.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"417 ","pages":"Article 126541"},"PeriodicalIF":5.3,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142723906","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":"Mathematical modeling of stationary thermopervaporation through hydrophobic membrane","authors":"A.R. Troshkin ,&nbsp;D.Yu. Khanukaeva ,&nbsp;P.A. Aleksandrov ,&nbsp;A.N. Filippov","doi":"10.1016/j.molliq.2024.126585","DOIUrl":"10.1016/j.molliq.2024.126585","url":null,"abstract":"<div><div>The paper proposes a one-dimensional mathematical model of stationary thermopervaporation of water-organic mixture through a non-porous hydrophobic membrane. The driving force of the process is the difference in the temperature and concentration of the mixture components on both sides of the membrane. The model takes into account the difference in interaction between molecules of the liquid and vapor phases of the mixture components with the membrane matrix (equilibrium distribution coefficients), as well as the difference in the diffusion coefficients of the components in all areas. The problem of heat transfer is solved independently. The temperature distribution in layers of the membrane system (diffusion boundary layer, membrane and permeate) is determined. It is assumed that the evaporation front coincides with the working side of the membrane. In the general case, the boundary value problem is solved numerically by the shooting method. As a result, the distribution of the mass fraction of the organic component over the membrane cell is obtained. The dependences of the separation factor and the pervaporation separation index (PSI) on the main parameters of the problem are determined. It is demonstrated that the dependence of the PSI on the separation factor has extremal character. This allows to select optimal conditions for thermopervaporation for the given parameters of the membrane system. In the limiting case when the fluxes of the mixture components are equal to zero, the solution is obtained analytically. The maximum possible separation factor can be determined using an analytical solution. The present model was successfully verified using the literature experimental data on the thermopervaporation separation of butanol and ethanol aqueous solutions through the membranes of various types.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"417 ","pages":"Article 126585"},"PeriodicalIF":5.3,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142756643","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 comprehensive review of ionic liquids based electrolytes for efficient hydrogen production","authors":"Muhammad Usman ,&nbsp;Mohd Dzul Hakim Wirzal ,&nbsp;Shafiq M. Hizam ,&nbsp;Junaid Afridi ,&nbsp;Syed Turab Haider Zaidi ,&nbsp;Fareeha Marriam","doi":"10.1016/j.molliq.2024.126537","DOIUrl":"10.1016/j.molliq.2024.126537","url":null,"abstract":"<div><div>Hydrogen production is a promising, cleaner, and environmentally friendly approach to sustainable development. This review analyzes the utilization of ionic liquids (ILs) as innovative electrolytes in electrocatalysis, highlighting their contribution to the advancement of hydrogen production techniques. Ionic liquids have several unique characteristics that set them apart from aqueous and organic electrolytes. Previously, there existed a gap in critically analyzing the role of ILs as electrolytes specifically for hydrogen evolution reaction (HER). The role of IL in electrocatalytic performance, kinetics, electrode stability, and interface tunning has been analyzed. This review particularly explores case studies that utilize ionic liquid as electrolyte and electrolyte additives for HER in detail. A thorough comparison between IL and conventional electrolytes has also been conducted to ascertain their efficacy. Furthermore, the efficiency of ILs in boosting hydrogen production through hydrolysis has also been analyzed. Additionally, this review addresses the practical challenges related to the use of ILs, such as their high viscosity, production costs, and environmental concerns. The review identifies critical research needs and potential advancements that could mitigate existing limitations and maximize the potential of ILs in sustainable hydrogen production.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"417 ","pages":"Article 126537"},"PeriodicalIF":5.3,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743494","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":"Physical information neural network combined with the symbolic regression: A machine learning method for prediction of dielectric constants in organic liquids and water mixtures","authors":"Shuihua Luo,&nbsp;Jiandong Deng,&nbsp;Guozhu Jia","doi":"10.1016/j.molliq.2024.126544","DOIUrl":"10.1016/j.molliq.2024.126544","url":null,"abstract":"<div><div>Although numerous machine learning models have successfully predicted material properties with favorable outcomes, the absence of a feasible and efficient analytics platform for quickly introducing molecular descriptors with interpretable potential has made it costly and required expertise from a materials field specialist. We propose a physical information neural network combined with the symbolic regression method (PINN-SR) to bridge this gap and enhance data analysis efficiency. We developed a Generative Pre-trained Transformer specialized platform (GPTS) named the Dielectric Constant Predictor, based on custom ChatGPT versions specifically tailored to present and analyze the dielectric constant of organic liquids and mixtures with water results. Our findings indicate that PINN-SR not only demonstrates robustness in discovering correct physically meaningful symbolic expressions from data but also shows integrating domain knowledge can significantly enhance performance, achieving an R² value of 0.994. Moreover, this work can accelerate mechanism exploration and provide generalized, convenient models for liquid material science.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"417 ","pages":"Article 126544"},"PeriodicalIF":5.3,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142698946","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 effect of temperature and peptide chain number on the stability of Aβ42 mutants through multidimensional analysis","authors":"Song Luo ,&nbsp;Xiaole Xu ,&nbsp;Jinxin Liu ,&nbsp;Bolin Tang ,&nbsp;John Z.H. Zhang ,&nbsp;Lili Duan","doi":"10.1016/j.molliq.2024.126562","DOIUrl":"10.1016/j.molliq.2024.126562","url":null,"abstract":"<div><div>Amyloid beta 42 (Aβ₄₂) plays a key role in the onset of Alzheimer’s Disease (AD), the seventh leading cause of death worldwide, and remains a focal point of related research. This study investigates familial mutations of Aβ₄₂, including E22G (Arctic), E22K (Italian), E22Q (Dutch), and D23N (Iowa). These mutations, which involve changes in their single or double charges, markedly impact the structural stability and aggregation behavior of Aβ₄₂. Using an enhanced precise polarized protein-specific charge method, this research delves deeply into the specific impacts of these mutations on the stability of oligomeric structures under different conditions, as well as the comprehensive effects of external factors such as temperature and internal factors including the number of peptide chains in complex on the structural stability and aggregation capability of Aβ₄₂. This study shows that high temperatures generally compromise the stability and aggregation behavior of Aβ₄₂, suggesting that moderately lower temperatures may better promote its stability. The principal component analysis supports this conclusion. At 400 and 450 K, despite a certain stability maintained by the polypeptide chains of Aβ₄₂, high temperatures are unlikely to induce substantial conformational reorganization or folding of the protein. Binding free energy calculations reveal that as the number of peptide chains increases, complexes of 7- or 8-chain Aβ₄₂ tend to stabilize, with minimal change in binding free energy as the number of peptide chains increases. Further analysis shows that at 250 K, the 9-chain E22Q, and at 350 K, 8-chain E22G, and the 7-chain D23N systems exhibit the most compact structures, suggesting that these systems are more prone to aggregation. Hydrophobicity and charge distribution analyses of the complexes also indicate that, compared to the wild type, the mutant systems demonstrate usually shows higher binding stability and aggregation potential. This study not only deepens our understanding of how temperature and the number of peptide chains affect familial mutations of Aβ₄₂ but also emphasizes the importance of considering these microfactors in the research and treatment of AD.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126562"},"PeriodicalIF":5.3,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142698590","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 behavior of Rosiglitazone in ten pure solvents: Model correlation, thermodynamic calculations, and molecular simulation","authors":"Xiaojie Zhou ,&nbsp;Aoran Xiong ,&nbsp;Yuxi Zhen ,&nbsp;Yizhen Yan ,&nbsp;Xiangyang Zhang","doi":"10.1016/j.molliq.2024.126543","DOIUrl":"10.1016/j.molliq.2024.126543","url":null,"abstract":"<div><div>Rosiglitazone is an oral antidiabetic medication primarily used to treat type 2 diabetes. Herein, the single crystal structure of Rosiglitazone (<em>a</em> = 14.0613(7) Å, <em>b</em> = 8.4675(4) Å, <em>c</em> = 29.8841(16) Å, space group Pbca, <em>Z</em> = 8, V = 3558.1(3) ų) was analyzed for the first time. Through solubility measurements, model correlation, thermodynamic calculations, and molecular simulations, the dissolution of Rosiglitazone in ten pure solvents was comprehensively investigated. The solubility order at 298.15 K is acetone &gt; methyl acetate &gt; ethyl acetate &gt; butyl acetate &gt; acetonitrile &gt; alcoholic solvents (methanol, ethanol, n-propanol, <em>iso</em>-propanol, n-butanol). Rosiglitazone exhibits higher solubility in non-alcoholic solvents, whereas its solubility in alcoholic solvents is similar and relatively low. Subsequently, the correlation between the experimentally measured solubility of Rosiglitazone and the Modified Apelblat model, λh model, NRTL model, and Van’t Hoff model was examined. The Van’t Hoff equation calculations proved that the dissolution of Rosiglitazone was an endothermic process driven by entropy and characterized by non-spontaneity. The calculation of solvent polarity and Hansen solubility parameters (HSP) reveals that the primary factor influencing the solubility of Rosiglitazone is polarity in highly polar solvents, while the dominant factor is molecular volume in low-polarity solvents. Furthermore, the molecular interactions of solute and solvents were investigated by molecular simulation, including the calculation of electrostatic potential, 2D fingerprint plots and solvation free energy, which provided insights into the mechanism of Rosiglitazone dissolution behavior in different solvents.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"417 ","pages":"Article 126543"},"PeriodicalIF":5.3,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142724035","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}