Physics and Chemistry of Liquids最新文献

{"title":"Unravelling hydrogen bond network in methanol-propanol mixtures via molecular dynamics simulation and experimental techniques","authors":"V Madhurima, Ajmal Rahman M K, K Saishree, Swathi P V, Abdulkareem U","doi":"10.1080/00319104.2023.2263897","DOIUrl":"https://doi.org/10.1080/00319104.2023.2263897","url":null,"abstract":"ABSTRACTHydrogen-bonded networks in 1-propanol-methanol binary mixture are studied using molecular dynamics simulation along with experimental techniques (FTIR, dielectric spectroscopy and refractive index measurements) for the entire concentration range. The structure of hydrogen-bonded networks is studied through radial distribution function, hydrogen bond statistics and graph theoretical analysis from molecular dynamics. It is observed that the probability of hydrogen bonding is maximum in methanol molecules followed by hydrogen bonding between methanol and 1-propanol molecules and minimum among 1-propanol molecules, as the concentration changes. The graph theory results show the formation of linear chain hydrogen bond networks, with no caged structures, which is validated from the experimental results. Further, the deconvolution of the FTIR OH peak suggests the presence of linear multimers in all concentrations of the binary system. Average degree of the hydrogen-bonded networks from graph theory indicates a complex networks among pure alcohols and dimers between methanol and 1-propanol in their binary mixtures at all concentrations. The negative values of excess permittivity indicate that the components of the mixture interact in a manner such that the net dipole polarisation decreases.KEYWORDS: Hydrogen bond networkbinary mixturesFTIRmolecular dynamic simulationgraph theory AcknowledgmentsThe authors acknowledge the use of the Inter-University Center for Astronomy and Astrophysics (IUCAA) server to run the MD simulations. S P V acknowledges DST, Govt. of India for the Inspire Fellowship (IF190317). AU acknowledges the Central University of Tamil Nadu, India for providing university fellowship.Disclosure statementNo potential conflict of interest was reported by the authors.Author contributionsVM conceived the original idea; ARMK and AU performed all the simulations; SK and SPV conducted the experiments. All the authors were involved in the analysis of the results and contributed equally to the consolidation of results, writing and editing of the manuscript.Data availability statementThe datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.Supplemental dataSupplemental data for this article can be accessed online at https://doi.org/10.1080/00319104.2023.2263897.Additional informationFundingThe authors declare that no funds, grants or other support were received during the preparation of this manuscript.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135689644","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Abraham Model Descriptors for Vitamin K4: Prediction of Solution, Biological and Thermodynamic Properties","authors":"Saikiran Motati, Ramya Motati, Trisha Kandi, William E. Acree","doi":"10.3390/liquids3040025","DOIUrl":"https://doi.org/10.3390/liquids3040025","url":null,"abstract":"Spectrophotometric measurements were used to determine the mole fraction solubilities of vitamin K4 dissolved in cyclohexane, methylcyclohexane, 1-heptanol, 2-butanol, 2-pentanol, 2-methyl-1-butanol, 4-methyl-2-pentanol, and cyclopentanol at 298.15 K. Results from our experimental measurements, combined with the published solubility data, are used to calculate the solute descriptors of the vitamin K4 solute. The calculated solute descriptors describe the observed solubility data to within an overall standard deviation of 0.110 log units. The calculated solute descriptors were also used to estimate the several blood-to-rat tissue partition coefficients of vitamin K4, as well as the equilibrium vapor pressure above the solid vitamin at 298 K, and the vitamin’s enthalpy of solvation in both water and in 1,4-dioxane organic mono-solvent.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135831109","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effective Recognition of Lithium Salt in (Choline Chloride: Glycerol) Deep Eutectic Solvent by Reichardt’s Betaine Dye 33","authors":"Manish Kumar, Abhishek Kumar, Siddharth Pandey","doi":"10.3390/liquids3040024","DOIUrl":"https://doi.org/10.3390/liquids3040024","url":null,"abstract":"Deep eutectic solvents (DESs) have emerged as novel alternatives to common solvents and VOCs. Their employment as electrolytes in batteries has been an area of intense research. In this context, understanding changes in the physicochemical properties of DESs in the presence of Li salts becomes of utmost importance. Solvatochromic probes have the potential to gauge such changes. It is reported herein that one such UV–vis molecular absorbance probe, Reichardt’s betaine dye 33, effectively manifests changes taking place in a DES Glyceline composed of H-bond accepting salt choline chloride and H-bond donor glycerol in a 1:2 molar ratio, as salt LiCl is added. The lowest energy intramolecular charge–transfer absorbance band of this dye exhibits a 17 nm hypsochromic shift as up to 3.0 molal LiCl is added to Glyceline. The estimated ETN parameter shows a linear increase with the LiCl mole fraction. Spectroscopic responses of betaine dye 33, N,N-diethyl-4-nitroaniline and 4-nitroaniline are used to assess empirical Kamlet–Taft parameters of dipolarity/polarizability (π*), H-bond-donating acidity (α) and H-bond-accepting basicity (β) as a function of LiCl concentration in Glyceline. LiCl addition to Glyceline results in an increase in α and no change in π* and β. It is proposed that the added lithium interacts with the oxygen of the –OH functionalities on the glycerol rendering of the solvent with increased H-bond-donating acidity. It is observed that pyrene, a popular fluorescence probe of solvent polarity, does respond to the addition of LiCl to Glyceline, however, the change in pyrene response starts to become noticeable only at higher LiCl concentrations (mLiCl ≥ 1.5 m). Reichardt’s betaine dye is found to be highly sensitive and versatile in gauging the physicochemical properties of DESs in the presence of LiCl.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135388256","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Behavior of C70 Fullerene in a Binary Mixture of Xylene and Tetrahydrofuran","authors":"U. Makhmanov, S. Esanov, D. Sidigaliyev, K. Musurmonov, Bobirjon A. Aslonov, Tohirjon A. Chuliev","doi":"10.3390/liquids3030023","DOIUrl":"https://doi.org/10.3390/liquids3030023","url":null,"abstract":"The self-organization properties of C70 fullerene molecules in a xylene/tetrahydrofuran binary mixture were studied for the first time by optical absorption, refractometry, and dynamic light scattering. A correlation has been established between the change in the refractive index of the C70/xylene/tetrahydrofuran solution and the degree of self-organization of C70 molecules in the medium at various concentrations and storage periods of the solution. It is shown that the features of the optical absorption spectrum of C70/xylene/tetrahydrofuran at a fixed low concentration of fullerene are sensitive to its storage time. It was determined that the beginning time of the formation of C70 nanoclusters and their final size depend on the degree of concentration of fullerene and the time spent keeping the solution. The observed nature of the C70 fullerene solution in a binary mixture may help to elucidate its mechanism of self-organization in the future.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2023-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90040930","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Photothermal Imaging of Transient and Steady State Convection Dynamics in Primary Alkanes","authors":"Johan Dominguez Lopez, M. Gealy, Darin J. Ulness","doi":"10.3390/liquids3030022","DOIUrl":"https://doi.org/10.3390/liquids3030022","url":null,"abstract":"This paper presents a photothermal spectroscopy technique that effectively images convective heat flow in molecular liquids resulting from localized laser-induced heating. The method combines aspects of thermal lensing and photothermal deflection. A high-energy infrared laser is used to induce a thermal lens in the sample, and a divergent visible laser is used to probe the entire region of the excitation beam within the sample. This approach allows for the observation of the convective flow of the liquid above the excitation beam. The study focuses on the liquid primary alkanes, from n-pentane to n-pentadecane. The paper provides experimental results, including dynamical data for the propagation of the thermal plume, a transient feature, in these alkanes and the exploration of dependence on excitation laser power.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83113914","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Micellization of a cationic and an anionic surfactant in the presence of diphenylcarbazide in aqueous media and the effect of micelle surface charge on the complexation of the solubilised ligand with metal ions","authors":"Mohammmad Rezaur Rahman, Md. Manwarul Islam, N. Islam","doi":"10.1080/00319104.2023.2250897","DOIUrl":"https://doi.org/10.1080/00319104.2023.2250897","url":null,"abstract":"ABSTRACT In the present study, we carried out conductometric and surface tension analyses to report the critical micelle concentration (CMC) of tetradecyltrimethyl ammonium bromide (TTAB) and sodium dodecyl sulphate (SDS) as a function of the concentration of a diphenylcarbazide (DPC). It is found that the micellization of TTAB becomes unfavourable while that of SDS becomes favourable in the presence of DPC. This indicates a substantial difference in the mutual interaction of the sparingly soluble ligand with the cationic and the anionic surfactants. The complexation ability of the solubilised DPC with hydrated Zn(II) and Cd(II) ions at varying concentrations of the cationic and anionic surfactants was studied by UV–Vis spectral analyses. With increasing the concentration of both surfactants up to their respective CMC values, the absorbance of the metal–DPC complex increases. However, the absorbance of the complex in TTAB micelles sharply decreases, showing almost zero values beyond the CMC, but that in SDS remains almost steady with increasing the concentration of the surfactant, as evidenced from the visible spectra.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2023-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82022150","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solubilization of ibuprofen: Computational and predictive tools","authors":"Arshin Nemati, E. Rahimpour, A. Jouyban","doi":"10.1080/00319104.2023.2248543","DOIUrl":"https://doi.org/10.1080/00319104.2023.2248543","url":null,"abstract":"ABSTRACT Herein, some trained models based on the vant’ Hoff and Jouyban-Acree model were proposed for predicting ibuprofen solubility in the mono-solvents and binary systems. The predictive models were obtained by the combination of the vant’ Hoff and Jouyban-Acree model with variables derived from the Abraham, Hansen, and Catalan parameters. The prediction power of the proposed equations was evaluated by computing the overall mean relative deviation values of the solubility data for ibuprofen in 16 mono-solvents and 17 binary mixtures and discussed. The developed equations enable the researchers to predict the solubility trend of ibuprofen in mono- and binary mixtures at different temperatures, which can be helpful in research and industrial applications.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78611321","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Multiparametric Investigations on Solvation Behaviour and Spectral Shifts of Symmetric Aromatic Diselenides: A case study of Diphenyldiselenide","authors":"Shabnam Raheem, Richu, Tabee Jan, M. Mustafa, G. M. Peerzada, Ashwani Kumar, M. Rizvi","doi":"10.1080/00319104.2023.2248343","DOIUrl":"https://doi.org/10.1080/00319104.2023.2248343","url":null,"abstract":"ABSTRACT Decorating symmetric aromatic diselenide motif such as in diphenyldiselenide (DPDSe) with diverse supra-functionalities provides a plethora of bioactivities for pharmacological applications. Solvent studies of bioactive molecules are vital descriptors for their drug development as these can predict the drug–target interaction. This study aims to evaluate the influence of intermolecular interactional forces on the solvation behaviour and spectral shifts of DPDSe. The solvation behaviour of DPDSe was evaluated primarily via solvent polarity and solvent parameters. The observed solvatochromic shifts were analysed with various solvent study models, of which Kamlet–Taft and Catalan models were found to be most suitable for describing intermolecular interactions of DPDSe. The experimental data suggest an overall red shift with increasing solvent polarity. Moreover, data analysis using solvatochromic models predict negative coefficients for solvent dipolarity (π*) and solvent polarisabilities (SP) and (SdP). The studied dipole moment values indicate the more polar nature of DPDSe in the excited state relative to the ground state, further corroborating the observed bathochromic shift with increasing solvent polarity.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2023-08-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86693684","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Elaboration, synthesis and characterization by the viscosimetric study of chitosan materials in dimethyl sulfoxide hydrochloric acid","authors":"Wiem Ardhaoui, E. Cherif","doi":"10.1080/00319104.2023.2249578","DOIUrl":"https://doi.org/10.1080/00319104.2023.2249578","url":null,"abstract":"ABSTRACT The present work is concerned with experimental results of viscosimetric properties of materials biopolymer of chitosan solutions in HCl acid and dimethyl sulphoxide DMSO. The dynamic viscosity of solutions of Chitosan CH + DMSO/HCl over a wide range of concentrations (1 to 10) g/l and at different temperatures (293.15 to 318.15) K was measured. The reduced dynamic viscosity and the activation energy of reduced dynamic viscosity E η are calculated. Biopolymer solutions exhibit a critical concentration c*, separating the dilute solutions and semi-dilute solutions. The most important results refer to the activation energy of reduced dynamic viscosity found from Arrhenius plots. The dependence of the activation energy on solution concentration and temperature is discussed. The biopolymer CH behaviour can be extrapolated from the Flory-Huggins theory by decomposing such as E η = (E η ) di + (E η ) sdi  + (E η ) cri . The dilute solution behaviour of Arrhenius is described by the CH-DMSO/HCL interaction and represented by the function (E η ) di . For the semi-dilute solution behaviour of non-Arrhenius which is described by the interaction between the CH–CH and represented by the function (E η ) sdi . The critical solution behaviour is described by the interaction between the CH-CH-DMSO/HCl and represented by the function (E η ) cri .","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2023-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75164375","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Abraham model solute descriptors for two additional α-amino acids: D-Tryptophan and L-Tyrosine","authors":"Ramya Motati, W. Acree","doi":"10.1080/00319104.2023.2248345","DOIUrl":"https://doi.org/10.1080/00319104.2023.2248345","url":null,"abstract":"ABSTRACT Abraham model solute descriptors have been determined for the zwitterionic forms of D-tryptophan and L-tyrosine based on published mole fraction solubility data. The calculated solute descriptors describe the observed solubility data to within standard errors of 0.122 log units (or less). Treatment of each amino acid as a non-zwitterionic molecular compound led to significantly larger standard errors than were observed for the zwitterion form.","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2023-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89731460","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}