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  • Aggregation and antimicrobial properties of gemini surfactants with mono- and di-(2-hydroxypropyl)ammonium head-groups: Effect of the spacer length and computational studies
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-27
    Ziyafaddin H. Asadov; Gulnara A. Ahmadova; Ravan A. Rahimov; Seyid-Zeynab F. Hashimzade; Yusif Abdullayev; Etibar H. Ismailov; Samira A. Suleymanova; Nahida Z. Asadova; Fedor I. Zubkov; Jochen Autschbach

    Cationic gemini surfactants, alkanediyl-α,ω-bis[(2-hydroxypropyl)dodecylammonium] dibromide (abbreviated as C12-s-C12[iso-Pr(OH)] and C12-s-C12[iso-Pr(OH)]2, with s = 2, 3, 4 and 5) have been synthesized, and their aggregation properties in aqueous solution have been studied by surface tension, electrical conductivity and dynamic light scattering methods. On the basis of the results of studying aqueous solutions of the synthesized gemini surfactants by tensiometric and conductometric methods, their principal surfactivity parameters, such as the degree of counterion binding (β), critical micelle concentration (CMC), effectiveness of surface tension reduction (πCMC), surface excess concentration (Γmax), area per molecule at the interface (Amin), changes of Gibbs free energies of adsorption (ΔGad) and micellization (ΔGmic) have been calculated. For both classes of these gemini surfactants, a character of the surfactivity parameters change with an elongation of the spacer chain was defined and comparative analysis with other ammonium-type gemini surfactants having different head-groups was performed. Using dynamic light scattering method, regularities of variation of the aggregates sizes were studied depending on the number of 2-hydroxypropyl groups and the spacer chain length was investigated. Meanwhile, it was revealed that the mentioned gemini surfactants possess antimicrobial properties. The mechanism of the epoxide ring opening and salt formation reactions were calculated by using Kohn–Sham DFT with the B3LYP functional. The epoxide ring opening via primary (dodecylamine) and secondary (INT2) amines was determined as exergonic (13.4 and 4.4 kcal/mol) reactions as observed experimentally.

    更新日期:2020-01-27
  • 更新日期:2020-01-27
  • 更新日期:2020-01-26
  • Functionalization of fluorinated ionic liquids: A combined experimental-theoretical study
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-25
    Margarida L. Ferreira; João M.M. Araújo; Lourdes F. Vega; Fèlix Llovell; Ana B. Pereiro
    更新日期:2020-01-26
  • Effect of CTAB on the surface resonance plasmon intensity of silver nanoparticles: Stability and oxidative dissolution
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-25
    Alhanoof Bshara Albeladi; Shaeel Ahmed AL-Thabaiti; Zaheer Khan

    Stable silver nanoparticles (AgNPs) were prepared from the reduction of silver ions by sodium borohydride in presence of shape controlling cationic cetyltrimethylammonium bromide (CTAB) at room temperature. The intensity and position of surface plasmon resonance (SRP), morphology depends on the concentrations of CTAB. The complex forming tendency of CTAB with positive head group of surfactant and borohydride anion (BH4−) was responsible for pre-, and post-micellar effect. The values of BH4−-CTAB binding constant (Ks = 33.6 × 104 mol−1 dm3) and rate constant in micellar pseudo phase (km = 5.5 × 10−5 s−1) were calculated. Catalytic role of CTAB discussed in term of pseudo-phase model. The silver soles were unstable at higher [BH4−] (≥14.0 × 10−5 mol/L). Transmission electron microscopic images indicate that the AgNPs are roughly spherical and poly dispersed. The oxidative dissolution of silver nanoparticles was very slow. The [BH4−] has significant impact on the sensing properties of AgNPs. The dissolution rate increases drastically by adding hydrogen peroxide. Scavengers quenched the oxygen radical reactive species (hydroxy radical and superoxide) and decreased the hydrogen peroxide catalyses rate of AgNPs.

    更新日期:2020-01-26
  • Prediction of the aqueous solubility of diverse compounds by 2D-QSPR
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-25
    Silvina E. Fioressi; Daniel E. Bacelo; José F. Aranda; Pablo R. Duchowicz
    更新日期:2020-01-26
  • Electric field assisted desalination of water using B- and N-doped-graphene sheets: A non-equilibrium molecular dynamics study
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-25
    Maryam Kamal Kandezi; Muhammad Shadman Lakmehsari; Chérif F. Matta

    The possibility and mechanism of water desalination using newly designed doped graphene sheets is reported. It is hereby demonstrated, through molecular dynamics (MD) simulations, that an electric field-assisted selective ion separation is possible using boron- and nitrogen-doped nano-porous graphene sheets. The sheets are shown to behave as nano-sponges, with potential future applications in water desalination by electrodialysis, for example. Ion separation is found to increase as the extent of ion hydration decreases under increasing field strengths. Boron- and nitrogen-doped graphene sheets are found to exhibit acceptable mechanical properties and, simultaneously, good ion selectivities and may be candidates for future technological applications in desalination and other refining processes.

    更新日期:2020-01-26
  • Permeation selectivity of alkali metal ions through crown ether based ion channels
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-25
    Arsalan Ahmed; Muhammad Ali Hashmi; Khurshid Ayub
    更新日期:2020-01-26
  • Inhibition of acid corrosion of glass ampoule in Pb/HBF4/PbO2 reserve batteries using nanobis[3-(trimethoxysilyl)propyl]amine
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-25
    Hamed Pourfarzad; Mehdi Shabani-Nooshabadi; Mohammad Reza Ganjali; Mohammad Hamed Olia

    Corrosion inhibition properties of nanobis[3-(trimethoxysilyl)propyl]amine on corrosion of borosilicate 7740 Pyrex glass in a solution of synthesized HBF4 was analyzed through gravimetric, galvanostatic discharge, polarization Tafel, and EIS techniques. The results revealed that the degree of inhibitory effect rose with concentration. Further, kinetic and thermodynamic effects of temperature on corrosion rate were studied. Polarization and adsorption isotherm studies revealed that nanobis[3-(trimethoxysilyl)propyl]amine is a good anodic-type inhibitor. It was found that the adsorption isotherm can be described by the Langmuir model. Furthermore, microscopic surface analyses such as AFM, SEM, and EDX were used to characterize the surface morphology of borosilicate glass specimens.

    更新日期:2020-01-26
  • NMR study of structural changes of alkyl-phosphonium decanoate ionic liquid induced by water and butyric acid extraction
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-25
    Tibor Liptaj; Ján Marták; Štefan Schlosser

    Ionic liquids (ILs) have received substantial attention in basic and applied research in the last two decades. This work is focused on deeper understanding of carboxylic acids extraction by ILs with potential in recovery of platform chemicals from diluted streams in biorefineries. Results of an NMR study of structural changes of a system composed of trihexyl-(tetradecyl)-phosphonium decanoate, butyric acid (BA) and water are presented. 1H, 13C and 31P NMR were used for the determination of system composition, its dynamic behavior and for the study of interactions between components of the system with different water and BA loadings. The hypothesis of water being extracted by IL in separate regions (polar domains) was postulated. Water extraction goes through a continuous series of intermediate structures until a relatively stable structure is achieved. Extraction of BA with water saturated IL proceeds via two different mechanisms: replacement of water molecules in polar domains by BA molecules in early stages of the extraction, and co-extraction of BA and water molecules at higher BA concentrations with the change of IL structure to a less rigid one. From dynamic study (selfdiffusion coefficients) it follows that components of IL systems do not form tight complexes, but water and BA molecules can move partly independently of IL ions.

    更新日期:2020-01-26
  • Dielectric properties of the pore solution in cement-based materials
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-24
    Tulio Honorio; Thierry Bore; Farid Benboudjema; Eric Vourc’h; Mehdi Ferhat

    Composition changes in the pore solution affect significantly the dielectric response of porous materials? The presence of ions is recognized to affect the dielectric response of electrolytes in a complex way that depends on the ion-water and ion-ion interactions and respective concentrations. Pore solutions in cement-based materials are complex and age-dependent exhibiting different ion-pair states, which make them an interesting candidate for the study of the complex pore solution found in geomaterials in general. In cement-based materials, the measurement of dielectric properties is used for non-destructive monitoring and assessment of concrete structures conditions and to unravel details of the hierarchical pore structure of the material, notably at early-age when the microstructure of the material changes significantly. Here, we study the dielectric properties of bulk aqueous solutions representative of the pore solution found in cement-based materials using molecular dynamics simulations. Broadband dielectric spectra and frequency-dependent conductivities are provided. We show that the changes in the ionic composition of the pore solution due to the aging of the material translate in significant changes in the dielectric response: the static dielectric constant varies from 55.2 to 73.9. A mean-field upscaling strategy is deployed to compute the dielectric response at the cement-paste scale. Our results can be used in the interpretation of high frequency electromagnetic methods, such as ground-penetrating radar, enhancing the quality of interpretation and improving the confidence in the corresponding results.

    更新日期:2020-01-24
  • Photocatalytic degradation of nonylphenol ethoxylate and its degradation mechanism
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-24
    Huiqin Liang; Xiumei Tai; Zhiping Du

    Photocatalyst TiO2@g-CQDs were prepared by one-step sol-gel method using tetrabutyl titanate, anhydrous ethanol, hydrochloric acid and graphite carbon quantum dots and characterized by high-resolution transmission electron microscopy (HRTEM), Fourier transform infrared spectrum (FT-IR), X-ray diffraction (XRD), UV–visible diffuse reflectance spectra (UV-DRS) and X-ray photoelectron spectroscopy (XPS). The photocatalytic degradation of nonylphenol ethoxylate (NPE10O) by TiO2@g-CQDs and the degradation path of NPE10O by time-of-flight mass spectrometry (TOF-MS) were investigated. In addition, the photocatalytic mechanism of TiO2@g-CQDs was discussed in detail and the major active species were identified. The results showed that when the doping amount of g-CQDs is 5%, the amount of TiO2@g-CQDs is 0.1 g·L−1, the initial concentration of NPE10O is 50 mg·L−1, and the power of the light source is 500 W, the degradation efficiency of NPE10O can reach 100% at 60 min, which indicates TiO2@g-CQDs have excellent photocatalytic properties. TOF-MS showed that NPE10O was mainly degraded by nonylphenol polyethoxycarboxylate (NPExC) and carboxylated alkyl oxidation products of nonylphenol ethoxy (CAyPEC) intermediates during photocatalytic degradation. Trapping experiment of active species demonstrated that OH is the major active component for photocatalytic degradation of contaminant.

    更新日期:2020-01-24
  • The natural compound chrysosplenol-D is a novel, ultrasensitive optical sensor for detection of Cu(II)
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-24
    Sayed M. Saleh; Reham Ali; Mohamed-Elamir F. Hegazy; Fahad M. Alminderej; Tarik A. Mohamed
    更新日期:2020-01-24
  • Theoretical study of the excited state intramolecular double proton transfer and spectral behaviors of 7-hydroxyquinoline-8-carboxylic acid
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-24
    Yang Liu; Yonggang Yang; Xueli Jia; Qianfei Ma; Yuanyuan He; Hongsheng Zhai; Yingying Zhang; Yufang Liu
    更新日期:2020-01-24
  • Molecular insight into the mechanism of benzene ring in nonionic surfactants on low-rank coal floatability
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-24
    Bao Li; Jianying Guo; Shengyu Liu; Boris Albijanic; Lei Zhang; Xiaole Sun

    In this work, a combined molecular dynamics (MD) simulations and experiments were adopted to study the microscopic mechanism of the benzene ring in nonionic surfactants on low-rank coal (LRC) flotation. Two nonionic surfactants with identical headgroups, nonylphenol ethoxylate (NPEO) and dodecyl ethoxyl ethers (C12EO), were selected as the research objects. Two LRC surface models with varying metamorphism degrees were constructed. The rationality of the constructed surface models was firstly discussed from the chemical composition and structure. The morphology of the surfactants and the adsorption energy obtained by MD suggested that the arrangement of polar oxygen atoms in the surfactant depended on its interaction with the polar groups of LRC, and the presence of the benzene ring in the nonionic surfactant hardly changed its arrangement on the LRC surface. The benzene ring in the nonionic surfactant can enhance its adsorption on the higher rank coal surface via the π-bonds while it cannot promote its adsorption on the lower rank coal surface. The results obtained from the experiments are in accordance with the simulation results.

    更新日期:2020-01-24
  • The effect of solvents on solid-liquid phase equilibrium of Dimethyl sulfone
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-24
    Bo Lin; Shichao Du; Changyou Yu; Ningning Tian; Weiwei Tang

    The structure and properties of Dimethyl sulfone (DMSO2) were investigated in both solid state and solution phase. In particular, the effect of four categories of solvent properties including hydrogen bonding donor and acceptor propensity, solvent polarity and cohesive energy density on solid-liquid phase equilibrium of DMSO2 were examined in detail. The intermolecular interactions derived from Hirshfeld surface analysis demonstrate that the CH⋯O interactions are dominant in crystal packing of DMSO2. The equilibrium solubility of DMSO2 was then determined in twelve monosolvents including water, straight and branch chain lower alcohols, and esters using gravimetrical method in the temperature ranging from 283.15 to 323.15 K. As expected, the solubility data is positively correlated with temperature, and DMSO2 bears the highest solubility in methyl acetate among all studied solvents. Further, it was found that the solubility of DMSO2 shows good correlation with cohesive energy density or the polarity of solvents except for the two lower alcohols of branch chain. The latter is likely due to other factors of solvent molecule involved such as steric hindrance, shape and size. Finally, the experimental data were well fitted by four thermodynamic models, and the modified Apelblat equation achieves the best fitting performance.

    更新日期:2020-01-24
  • Thermal decomposition characteristics of diethyl azodicarboxylate dissolved in three ionic liquids as solvents
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-24
    Qian Yu; Shang-Hao Liu; Zi-Ru Guo; Chen-Rui Cao; Lai-Wang Bin; Chi-Min Shu

    Azo-peroxyester, a multifunctional elemental energetic material, has low efficiency when indirectly acting on the target product in a reaction. If azo-peroxyester is dissolved in an appropriate solvent, the yield is greatly improved. With the aim of perfecting the safety of diethyl azodicarboxylate (DEAD) in industrial process applications, this study evaluated the inherent safety of DEAD when dissolved in different reagents by using differential scanning calorimetry and a thermal activity monitor III. The thermokinetic parameters, exothermic onset temperature (To), time to maximum rate under isothermal conditions (TMRiso), and apparent activation energy (Ea), were determined in order to reveal factors influencing the reaction mechanism. Comparing with pure DEAD, T0 was lower when DEAD was dissolved in three ionic liquids: 1-butyl-3-methylimidazolium hexafluorophosphate, 1-butyl-3-methylimidazolium tetrafluoroborate, and 1-butyl-3-methylimidazolium bis(trifluoromethyl)sulfonyl)imide. Additionally, Ea and TMRiso were considerably higher, indicating there was an improvement in both efficiency and thermal safety of DEAD for the reaction process. These results support the applications of DEAD in industrial process safety, and set a foundation for future laboratory investigation.

    更新日期:2020-01-24
  • Characterizing the binding of tert-butylhydroquinone and its oxidation product tert-butylquinone with calf thymus DNA in vitro
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-24
    Rui Wang; Na Li; Xing Hu; Junhui Pan; Guowen Zhang; Xinan Zeng; Deming Gong

    The binding characteristics of food antioxidant tert-butylhydroquinone (TBHQ) and its oxidation product tert-butylquinone (TBQ) with calf thymus DNA (ctDNA) in vitro were investigated using multispectroscopy, chemometrics, viscosity measurements, gel electrophoresis assays and molecular docking. Analysis of fluorescence spectra found that TBHQ and TBQ bound with ctDNA to form 1:1 complexes with the binding constant in the order of 104 L mol−1. The concentration profiles and the pure spectra for the components (TBHQ, TBQ, ctDNA and TBHQ– or TBQ–ctDNA complex) were obtained through analyzing the expanded ultraviolet-visible absorption data matrix by multivariate curve resolution–alternating least squares algorithm, which successfully monitored the binding process of TBHQ/TBQ with ctDNA. Fluorescence displacement, viscosity and molecular docking experiments showed that TBHQ bound to ctDNA through intercalation binding, while TBQ bound to the minor groove of ctDNA. The binding of TBHQ to ctDNA induced the conversion of DNA conformation from B-form to A-form, while TBQ caused a minor perturbation on the DNA conformation. Gel electrophoresis results indicated that the combination of TBHQ and Cu(II) could induce DNA damage. This study may contribute to understanding the binding mechanisms of TBHQ and TBQ with ctDNA and further evaluate the potential toxicological effects of TBHQ as a food additive.

    更新日期:2020-01-24
  • Solubility measurement and correlation of 2-phenyl-1H-indole in fourteen mono organic solvents from 289.05K to 338.55K
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-23
    Jin-Qiang Liu; Haipeng Chen; Shu-Fang An; Ting-Ting Li
    更新日期:2020-01-24
  • Characterization of [P4444]CF3COO in water by the 1-propanol probing methodology
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-23
    Midori Matsushita; Takeshi Morita; Keiko Nishikawa; Yoshikata Koga

    Our earlier study indicated that [P4444]CF3COO salt in binary aqueous solution was found an extremely strong hydrophobe. Here, we examine its hydrophobicity by the 1-propanol probing methodology we have developed earlier. The results indicated contrary to our expectation the salt was in fact the most significant amphiphile with a strong hydrophobic and an equally strong hydrophilic contributions; indeed the strongest ones we have encountered. We discuss a possible interpretation why and how such surprising results came about.

    更新日期:2020-01-24
  • Role of the cation on the liquid extraction of levulinic acid from water using NTf2-based ionic liquids: Experimental data and computational analysis
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-23
    Lorena Villar; Begoña González; Ismael Díaz; Ángeles Domínguez; Emilio J. González

    Levulinic acid is usually obtained from a complex aqueous mixture from which it has to be separated and purified. In this work, the liquid extraction of this acid from water using ionic liquids (ILs) is studied, and the effect of the cationic structure of the ILs is analyzed and discussed from experimental and computational data. For that, liquid-liquid equilibrium data were experimentally determined for {water + levulinic acid + ionic liquid} ternary mixtures. Specifically, the studied extraction agents were NTf2-based ILs with imidazolium, pyridinium, and sulfonium cations. This work is based on the tie-lines determination through the concentration of the equilibrium phases, which were obtained by density measurements. From these data, the ability of the ILs as solvents was evaluated in terms of selectivity and solute distribution ratio. The obtained results show that high values of S and moderated values of β are achieved, which indicates that these ionic solvents could be considered as a potential alternative to extract this acid from aqueous mixtures. Aiming to gain an improved understanding of the effect of the cation on the phase behavior of these systems, a theoretical study was also carried out with the quantum chemical COSMO –RS. This tool has quite satisfactorily applied to find an explanation of the phase equilibria in terms of molecular interactions between the involved compounds.

    更新日期:2020-01-23
  • Syntheses of naphthyl-based quaternary ammonium surfactants and their catalytic properties in chloromethylation of naphthalene
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-23
    Feng Qian; Hong-Yong Zhou; Jia-Xi Wang

    Two naphthyl-based quaternary ammonium surfactants Naph-GS and Naph-MS were synthesized by reaction of bis(chloromethyl)naphthalene and chloromethyl naphthalene with N, N-dimethyl long-chain alkyl tertiary amine. The purified products were characterized by FT-IR and ESI-HRMS. The critical micelle concentration and surface tension (γCMC) at the critical micelle concentration (CMC) of Naph-MS and Naph-GS are 3.70 mmol/L, 27.90 mN/m; 0.89 mmol/L and 31.60 mN/m, respectively. The CMC of Naph-MS is about four times higher than that of Naph-GS. The sizes of most micelles of Naph-MS and Naph-GS aqueous solution at 1.1 CMC are both <1 nm. While at the concentration of 11 CMC, most of the Naph-MS, the Naph-GS micelles aggregate forming particles with an average size of 1.2 nm and 10 nm, respectively. The Naph-MS and Naph-GS were used to promote the chloromethylation reaction of naphthalene. The conversion of naphthalene was 77% when the reaction was catalyzed by Naph-MS (2.5 mol% of naphthalene at 48 mmol/L) at mole ratio of naphthalene/paraformaldehyde/NaCl/H2SO4 being 1.0:1.0:1.7:6.3 at 70 °C for 12 h. At the same condition, the conversion of naphthalene was 82% when the reaction was promoted by Naph-GS (0.53 mol% of naphthalene at 10 mmol/L). When the mole ratio of naphthalene/paraformaldehyde was increased to 1.25, the conversion of naphthalene increased to 90%, and the positioning selectivity (1-chloromethyl to 2-chloromethyl) is 94.8%. The gemini surfactant Naph-GS has better catalytic performance than conventional Naph-MS in the chloromethylation of naphthalene. The inorganic aqueous solution can be recycled by simple separation, and the conversion of naphthalene can still remain at 85% after 5 cycles.

    更新日期:2020-01-23
  • Sol-gel based hybrid silane coatings for enhanced corrosion protection of copper in aqueous sodium chloride
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-23
    Jaganathan Balaji; Sung-Hee Roh; Thomas Nesakumar Jebakmar Immanuel Edison; Ho-Young Jung; Mathur Gopalakrishnan Sethuraman
    更新日期:2020-01-23
  • 更新日期:2020-01-23
  • Silver and gold nanoparticles as chemical probes of the presence of heavy metal ions
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-23
    Anna Modrzejewska-Sikorska; Emilia Konował

    Technical sodium lignosulfonate, a natural polymer, was used as reducing and stabilizing agent for a simple and inexpensive synthesis of silver and gold nanoparticles (AgNPs and AuNPs) in aqueous solution at room temperature. Further, AgNPs and AuNPs were used for spectrophotometric detection of selected heavy metals ions (Cd2+, Cu2+, Co2+, Pb2+ and Ni2+) in model aqueous solutions. The obtained AgNPs and AuNPs were characterized by UV–vis spectrophotometry, size distribution (DLS) and transmission electron microscopy (TEM). The results clearly indicate that received silver and gold colloids can be used as chemical probes of the presence of heavy metal ions if the interference of other species is excluded.

    更新日期:2020-01-23
  • 更新日期:2020-01-23
  • Hydrogen-bond facilitated intramolecular proton transfer in excited state and fluorescence quenching mechanism of flavonoid compounds in aqueous solution
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-23
    Yingqian Zhong; Yan Chen; Xia Feng; Yan Sun; Shen Cui; Xiaozeng Li; Xiaoning Jin; Guangjiu Zhao
    更新日期:2020-01-23
  • Transport and optical properties of 1-octyl 3-methylimidazolium bromide ionic liquid in water + Ethanol/1-propanol mixtures at T = (298.2, 308.2 and 318.2) K
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-23
    Bahram Ghalami-Choobar; Mahsa Meftah Niaki

    In this work, viscosities (η), conductivities (Ʌ) and refractive index (nD) for the ternary systems of 1-octyl-3-methylimidazolium bromide [OMIm]Br ionic liquid in the Ethanol/1-propanol+water mixtures were measured in different mass fractions of alcohol in water (w/w% = wAlcohol/wmixture = 0, 10, 20 and 30%) at T = (298.2, 308.2 and 318.2) K. The viscosity data was analyzed using jones-dole equation to derive the viscosity B-coefficient which indicates the solute-solvent interactions. The temperature dependence of the viscosity was described by fluidity equation. Ion association constants (Ka) and limiting molar conductivities (Ʌ0) of [OMIm]Br were obtained by using Fuoss–Onsager equation based on conductivity measurements. In addition, refractive index (nD) of [OMIm]Br were measured for the binary and ternary water+[OMIm]Br + Ethanol/1-propanol mixtures. The obtained results were compared to the predicted values using the Heller equation. Excess refractive index (nDE) for binary and ternary mixtures and regression parameters of the Redlich–Kister and Cibulka equation were obtained at different temperatures.

    更新日期:2020-01-23
  • Intermolecular forces in pyrrolidones + 1,2-alkanediol liquid mixtures
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-22
    J.L. Trenzado; S. Rozas; R. Alcalde; M. Atilhan; S. Aparicio

    The properties of binary liquid mixtures formed by lactams (2-pyrrolidone or N-methyl-2-pyrrolidone) with 1,2-alkanediols were studied as a function of mixtures composition using a combined experimental and theoretical approach. The experimental properties were analysed in terms of excess and mixing properties, thus inferring deviations from ideality and their relationships with types and extension of hydrogen bonding. The theoretical study using both quantum chemistry and classical molecular dynamics simulations provided a nanoscopic characterization of the mixed fluids and for the intermolecular forces in terms of homo and heteroassociations. The reported results allowed to characterize lactam–containing liquid mixtures in multiscale approach, thus inferring the properties of these systems and their relationships with their solvency capacity.

    更新日期:2020-01-22
  • Spectroscopic, dielectric and nonlinear current–voltage characterization of a hydrogen-bonded liquid crystalline compound influenced via graphitic nanoflakes: An equilibrium between the experimental and theoretical studies
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-22
    Dharmendra Pratap Singh; Abhishek Kumar Misra; Kamal Kumar Pandey; Bhavna Pal; Narinder Kumar; Devendra Singh; Kirill Kondratenko; Benoit Duponchel; Paul Genevray; Redouane Douali
    更新日期:2020-01-22
  • 更新日期:2020-01-22
  • Bacterial nanocellulose membranes loaded with vitamin B-based ionic liquids for dermal care applications
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-22
    G. Chantereau; M. Sharma; A. Abednejad; C. Vilela; E.M. Costa; M. Veiga; F. Antunes; M.M. Pintado; G. Sèbe; V. Coma; M.G. Freire; C.S.R. Freire; A.J.D. Silvestre
    更新日期:2020-01-22
  • The aggregation induced fluorescence effect enhanced by a reasonable length of carbon chain
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-22
    Hanjun Zhang; Furong Tao; Yuezhi Cui; Zhen Xu
    更新日期:2020-01-22
  • Entropy generation of nanofluid and hybrid nanofluid flow in thermal systems: A review
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-21
    Gabriela Huminic; Angel Huminic
    更新日期:2020-01-22
  • 更新日期:2020-01-21
  • Deep eutectic solvents consisting of 1-ethyl-3-methylimidazolium chloride and glycerol derivatives for highly efficient and reversible SO2 capture
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-21
    Guangcai Long; Chunliang Yang; Xiaoqing Yang; Tianxiang Zhao; Meisong Xu
    更新日期:2020-01-21
  • X-ray scattering investigation of ion aggregation in imidazolium-based ionic liquids upon doping with lithium, sodium, potassium, rubidium and cesium salts
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-21
    Nicholas C. Boaz; Erin L. Smigla; Caden Stippich; Cullen Voss; Nicholas A. Mauro

    X-ray scattering measurements were utilized to probe the effects of doping the neat 1-methyl-3-octylimidazolium bis (trifluoromethylsulfonyl) imide [C8mim][TFSI] room temperature ionic liquid with alkali-TFSI salts of varying concentrations. The introduction of lithium TFSI, sodium TFSI, potassium TFSI, rubidium TFSI and cesium TFSI has the universal effect on the scattering intensity of depressing the charge alternation peak and enhancing the aggregation peak as the relative concentration is increased. The changes in the liquid structure are interpreted as a result of the formation of long-lived alkali-TFSI complexes. The depression of the charge alternation peak is due to a more disordered structure at that length scale as the doping concentration increases. The aggregation peak is demonstrated to increase in height for all alkali complexes due to an increase in the scattering strength of the complexes and an increase in their prevalence as the concentration of each alkali salt is increased.

    更新日期:2020-01-21
  • Calorimetric determination of the thermodynamics of alcohol-surfactant mixed micelle formation: Temperature and concentration effects
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-21
    Stephanie MacDonald; Shannon MacLennan; D. Gerrard Marangoni
    更新日期:2020-01-21
  • A detail study of the microstructure of methyl benzoate/methanol mixture proved by IR spectra, excess infrared wavenumber, and physicochemical properties
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-20
    Xiao Feng; Tingting Chen; Yuqiao Yin; Yingjie Xu

    By a comparative study of the concentration-dependent IR spectra of methyl benzoate (MB)/methanol-d4 and MB/n-hexane mixtures, it is found that the infrared wavenumber (υ˜) of ester group (OCO) of MB in the former system decreased exponentially with the increase of mole fraction of MB (x1), while that of the latter system decreased linearly, suggesting that H-bonding interaction plays an important role in the microstructure of MB/methanol-d4 mixture. Therefore, to explore the microstructure and characterize the strength of H-bonding interaction of MB/methanol mixture, the excess infrared wavenumber of a group (υ~groupE) is proposed, showing that υ~O−DE of methanol-d4 presents an S shape with a minimum value at x1 ≈ 0.4 and a maximum value at x1 ≈ 0.8, respectively. Furthermore, the absolute value of υ~O−DE (|υ~O−DE|) of the former is greater than that of the latter, suggesting that H-bonding interaction in methanol-d4 molecules is stronger than that between methanol-d4 and MB. While both υ~C=OE and υ~C−OE of MB show a negative deviation with minimum values at x1 ≈ 0.4, and |υ~C=OE| is larger than |υ~C−OE|, indicating that CO is directly involved in H-bonding interaction with OD, resulting in the change of υ~C−OE through the electronic conjugation effect. To confirm the microstructure obtained from IR spectra, densities, speeds of sound, and viscosities of MB/methanol mixture are measured and excess properties are calculated. The results show that both excess molar volumes and isentropic compressibility deviations have a negative deviation with a minimum value at x1 ≈ 0.4, which is good consistent with x1 corresponding to the minimum value of υ~O−DE, υ~C=OE, and υ~C−OE, respectively. Moreover, viscosity deviations exhibit a negative deviation with a minimum value at x1 ≈ 0.8, which is good consistent with x1 corresponding to the maximum value of υ~O−DE.

    更新日期:2020-01-21
  • Highly functionalized epoxy macromolecule as an anti-corrosive material for carbon steel: Computational (DFT, MDS), surface (SEM-EDS) and electrochemical (OCP, PDP, EIS) studies
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-20
    O. Dagdag; Zaki Safi; Nuha Wazzan; H. Erramli; Lei Guo; Ahmed M. Mkadmh; Chandrabhan Verma; E.E. Ebenso; L. El Gana; A. El Harfi

    In present study, a tetra-functionalized aromatic epoxy pre-polymer namely, 4,4′-oxybis(N,N-bis(oxiran-2-ylmethyl)aniline) (AA2) was synthesized and established as corrosion inhibitor for carbon steel corrosion in 1 M HCl medium. The prepolymer was characterized by proton nuclear magnetic resonance (1H NMR) and Fourier-transform infrared spectroscopy (FT-IR) spectral techniques and its inhibition property was demonstrated using electrochemical open circuit potential (OCP), potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS), surface scanning electron microscopy (SEM) analysis coupled with energy dispersive spectroscopy (EDS) analysis and computational density functional theory (DFT) and molecular dynamic (MD) simulations methods. Electrochemical studies demonstrate that AA2 acts as sensibly good inhibitor for carbon steel in 1 M HCl medium and showed highest efficiency of as high as 91.3% at 10−3 M. The PDP results show that AA2 behaves as predominantly cathodic type of inhibitor. SEM analysis coupled with EDS showed that AA2 forms surface protective films and isolates the metal from aggressive solution. DFT studies suggest that both neutral as well as cationic forms of the AA2 strongly interact with metallic surface using two aromatic and four oxirane rings. Molecular dynamic simulations (MDS) study showed that AA2 adsorb strongly on metallic surface using their electron rich centers and acquires the parallel or flat orientation. Outcomes of the experimental (SEM-EDS, OCP, EIS and PDP) and computational (DFT and MDS) studies were in excellent concurrence.

    更新日期:2020-01-21
  • Inclusion complexation of imidazolium-based ionic liquid and β-cyclodextrin: A detailed spectroscopic investigation
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-20
    Manoj Kumar Banjare; Kamalakanta Behera; Ramesh Kumar Banjare; Siddharth Pandey; Kallol K. Ghosh
    更新日期:2020-01-21
  • Statistical modelling of endocrine disrupting compounds adsorption onto activated carbon prepared from wood using CCD-RSM and DE hybrid evolutionary optimization framework: Comparison of linear vs non-linear isotherm and kinetic parameters
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-20
    Mohammad Hadi Dehghani; Rama Rao Karri; Zeinab Tafaroji Yeganeh; Amir Hossein Mahvi; Heshmatollah Nourmoradi; Mehdi Salari; Ahmad Zarei; Mika Sillanpää
    更新日期:2020-01-21
  • How Does Microwave Irradiation Affect the Mechanism of Water Reorientation?
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-20
    Tomaž Mohorič; Urban Bren

    We employed non–equilibrium molecular dynamics simulations to investigate the hydrogen–bond dynamics in bulk water upon microwave heating. Microwave irradiation has been taken into account implicitly by performing simulations at a rotational temperature exceeding the translational one (Tr > Tt). We have shown that the effect of an increased Tr results in a modified geometry of the average path for hydrogen–bond switch and in decreased characteristic decay times for the reorientation of a water molecule. We also confirmed the validity of the extended jump model to describe hydrogen–bond dynamics under the studied non–equilibrium conditions.

    更新日期:2020-01-21
  • Viscosity of 2-ethylhexan-1-amine (EHA)-diglyme, EHA-triglyme and EHA-tetraglyme non-aqueous solutions and its effect on initial absorption rate
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-20
    Kun Fu; Pan Zhang; Lemeng Wang; Xiayu Huang; Dong Fu

    The viscosities (η) of 2-ethylhexan-1-amine (EHA), diglyme, triglyme, tetraglyme and EHA-diglyme/triglyme/tetraglyme non-aqueous solutions were measured by using the NDJ-5S rotational viscometer at 101 kPa. The temperatures (T) ranged from 303.2 K to 323.2 K. The mass fractions of EHA (wEHA) ranged from 0.100 to 0.900. The viscosity was modeled and the calculated results agreed well with the experiments. The effects of wEHA and T on viscosity were demonstrated on the basis of experiments and calculations. The initial absorption rates of CO2 (r) in EHA-diglyme/triglyme/tetraglyme non-aqueous solutions were measured, and the effects of viscosity, absorbent concentration and absorption rate constant of CO2 (k) on initial absorption rates were demonstrated. Our research shows that in the temperature range of 303.2 K to 323.2 K, the proposed three non-aqueous absorbents have small solution viscosities (<3 mPa·s), which is beneficial to the mass transfer of CO2 absorption and the initial absorption rate. Thus the proposed non-aqueous absorbents have good application potential in the field of CO2 capture process.

    更新日期:2020-01-21
  • ZnFe-LDH/GO nanocomposite coated on the glass support as a highly efficient catalyst for visible light photodegradation of an emerging pollutant
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-20
    Parisa Yekan Motlagh; Alireza Khataee; Aydin Hassani; Tannaz Sadeghi Rad
    更新日期:2020-01-21
  • Experimental study on interactions occurring between Pluronics and leflunomide in solution
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-18
    Mikhail Agafonov; Tatyana Volkova; Roman Kumeev; Ekaterina Delyagina; Irina Terekhova

    The influence of Pluronics L64, F68, F88 and F127 on the solubility and membrane permeability of leflunomide (LEF) in acidic and alkaline buffer solutions with physiological pHs was revealed. A noticeable increase of LEF solubility in the presence of Pluronics was revealed. It was demonstrated that the structure of Pluronics has influence on the manifestation of a solubilizing effect. Namely, more efficient solubilizers for LEF were found to be L64 and F127, having the lowest content of ethylene oxide groups in the structure and lower HLB indices in comparison with F68 and F88. The binding of LEF with the core of Pluronic micelles was proposed on the basis of the obtained 1Н NMR data. Permeability of LEF through an artificial Permeapad barrier composed of phospholipids was measured using the Franz diffusion cell. Decrease of the LEF permeability in the presence of all investigated Pluronics was detected. The location of hydrophobic fragment of LEF molecule inside the micelle leads to a decrease in the non-polar surface area and the ability of the drug to pass through the lipophilic layer of the membrane.

    更新日期:2020-01-21
  • 更新日期:2020-01-21
  • Co3+ and Ir3+ in pure liquid ammonia: Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-18
    Wahyu Dita Saputri; Salsabila Syani Sulaiman; Fauzi Ristika Sari; Sri Sudiono; Harno Dwi Pranowo; Muhammad Saleh; Thomas S. Hofer

    The solvation properties of Co3+ and Ir3+ in pure liquid ammonia have been investigated via ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulations. During the simulation time of 20 ps, octahedral [Co(NH3)6]3+ and [Ir(NH3)6]3+ complexes were formed in the first solvation shell without the occurance of ligand exchange. The respective average first shell ion distance of Co3+ and Ir3+ were found to be 2.07 and 2.18 Å, respectively. The solvation properties in the first shells of each system are found in excellent agreement with experimental data. A number of ligands were exchanged between the second solvation shell and the bulk phase in both systems along the simulation. The associated mean residence times of NH3 ligands in the second shell are 3.06 and 2.47 ps for Co3+ and Ir3+, respectively.

    更新日期:2020-01-21
  • The palm oil-based microemulsion: Fabrication, characterization and rheological properties
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-18
    Xiaoxue Liu; Qing Li; Xiaoxing Gao; Chao Lu; Leping Dang; Zhanzhong Wang
    更新日期:2020-01-21
  • Role of ionic contribution in dielectric behaviour of a nematic liquid crystal with variable cell thickness
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-18
    Akash Kumar; Depanshu Varshney; Jai Prakash

    In this research article, we have investigated the dielectric properties of a nematic liquid crystal (NLC), namely 4 cyano-4′- pentylbiphenyl (which is commonly known as 5CB), in sample cells of variable thickness. The dielectric behaviour has been studied through a LCR meter in the frequency ranging from 20 Hz to 1 MHz. It was observed that the real part of complex dielectric permittivity (ε') decreases and the peak value of the energy dissipated per unit cycle (ε'′) increases on increasing the cell thickness. It has also been noticed that the relaxation frequency of LC material under investigation shifts towards the lower side with the increment in the sample cell thickness. The observed dielectric behaviour has been attributed to the contribution of the ionic species available in the NLC used. The mobilized ions have a significant contribution in influencing the dielectric studies of 5CB in thin cells. Further, all the above mentioned physical attributes of 5CB will play an important role in fabricating a device which is not only cost effective but also has higher transmittance and negligible power consumption.

    更新日期:2020-01-21
  • 更新日期:2020-01-21
  • 更新日期:2020-01-21
  • Synthesis and characterization of novel 1,3-benzodioxole tagged noscapine based ionic liquids with in silico and in vitro cytotoxicity analysis on HeLa cells
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-17
    Hitesh Sehrawat; Neeraj Kumar; Ravi Tomar; Loveneesh Kumar; Vartika Tomar; Jitender Madan; Sujata K. Dass; Ramesh Chandra

    Ionic liquids (ILs) have proven themselves as a new class of anticancer compounds among the scientific community in the 21st century. With proven efficiency of ionic liquids here an attempt has been made on a legacy anticancer compound noscapine. In this study, a library of novel noscapine (Nos) based ionic liquids were synthesized and characterized using various techniques such as 1H, 13C NMR spectroscopy and Mass spectrometry. These novel Nos-based ionic liquids were studied by in silico assays including molecular docking analysis, which showed the [Pip-Nos]OAc and [Pip-Nos]OTf derivatives of Nos-based ionic liquids have high molecular binding with docking score −336.19 kJ/mol and −326.71 kJ/mol, respectively, much higher than the parent compound noscapine (−267.06 kJ/mol). Also, pharmacokinetics and pharmacodynamics properties analyses showed the favorable results with high drug likeliness. The lead compounds were further well validated with in vitro anticancer cytotoxicity assay on HeLa cancer cell line. The in vitro cytotoxicity analysis depicted the high anticancer potency of lead compounds with lower IC50 of acetate and triflate IL derivatives than the parent compound noscapine. In conclusion, the present study paves the way to elucidate the potential anticancer ionic liquids.

    更新日期:2020-01-17
  • Effect of temperature, nature of anion and alkyl chain length on the volumetric and acoustic properties of ionic liquid [C4C1im][MeSO4] with alkyl nitriles
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-17
    P. Bhanuprakash; R. Prathibha; Ramesh L. Gardas; K. Sivakumar; N.V.V. Jyothi
    更新日期:2020-01-17
  • 更新日期:2020-01-17
  • 更新日期:2020-01-16
  • Characterizing the wax-asphaltene interaction and surface morphology using analytical spectroscopy and microscopy techniques
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-16
    Jaber Taheri-Shakib; Nastaran Saadati; Ali Esfandiarian; Seyed Ahmad Hosseini; Mahyar Rajabi-Kochi

    In this study, the effect of wax-asphaltene molecular interaction and crude oil property on the amount of wax appearance temperature (WAT) along with the size and morphology of the wax crystals were investigated. For this purpose, three crude oil samples selected, and their WAT value is determined using a cross-polarized microscope (CPM) method. The spectroscopy analysis of crude oil samples demonstrated that the morphology of wax crystals in CPM images depends mainly on the functional groups existing in crude oil. The presence of polar functional groups such as hydroxyl, increasing the aliphatic compounds, and reducing the percentage of aromatics in crude oil leads to wax crystals to become rounded, and their uniformity rise. The size of the wax crystals is associated with the crude oil aromaticity index. Increasing the aromatic rings in the structure of crude oil creates larger wax crystals. However, the amount of WAT depends on the molecular structure of the wax and asphaltene besides their interaction. If the wax molecule is mainly paraffinic and the percentage of cyclic compounds is low, the interaction between the poly-aromatic asphaltene molecule with the wax molecules significantly decreases; thus, the asphaltene cannot act as a nucleation point for the wax particles, and the WAT value reduces. The shape of the wax particles in SEM images is closely related to its molecular structure. If the wax constituent of crude oil is microcrystalline, the interaction between the wax and asphaltene increases. Therefore, the wax particles will be observed rounded under SEM. If the wax has both cyclic and paraffinic compounds, its crystals will be seen in the plate-type form. Furthermore, if the wax constituent is macrocrystalline, the wax particles will have a hive-type shape and cover the entire surface of the image.

    更新日期:2020-01-16
  • Thermal decomposition mechanisms of some amino acid ionic liquids: Molecular approach
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-15
    Mojtaba Rezaeian; Mohammad Izadyar; Mohammad Reza Housaindokt
    更新日期:2020-01-15
  • The impacts of nanotechnology on the improvement of liquid insulation of transformers: Emerging trends and challenges
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-15
    Muhammad Rafiq; Muhammad Shafique; Anam Azam; Muhammad Ateeq

    The rise in transmission voltages levels, the demand for insulating reliability of the transformer is getting more and more critical. The mineral oil (MO) together with paper is the main insulation constituents in oil-immersed transformers. To enhance the insulation level of ultra-high voltage (UHV) transformers and to decrease its weight and size, it is highly required to increase the insulating conduct of transformer oil (TO) and oil-impregnated cellulose. Lately, a distinctive novel venture of application of nanotechnology with liquid insulation of transformer has been conducted and the results have displayed marvelous enhancement in the insulation properties of transformer oil. The transformer oil-based nanofluids research domain (i.e., NFs) has been attracting huge attention during recent years both in theoretical and practical fields. NFs may be applied as a potential substitute for MO in the near future. To recognize various brunts of NFs and show evolving developments and challenges, the study demonstrates a scientometric review established on 210 published features from 2004 to 2019 through co-author, co-occurring and co-citation investigations. The significance of the editorial lies in compiling former inquiries, categorizing research nature, motivations and forecasting impending research orientations. Lastly, some recommendations for future NFs research and application are suggested.

    更新日期:2020-01-15
  • Experimental and Monte Carlo simulation of palmitate-guar gum derivative as a novel flooding agent in the underground reservoir
    J. Mol. Liq. (IF 4.561) Pub Date : 2020-01-15
    A.N. El-hoshoudy; E.G. Zaki; S.M. Elsaeed

    Nowadays, biopolymers acquire incremental attention on industrial scale owing to their distinct properties. Guar gum is a hydrophilic, biodegradable polysaccharide widely implemented in several industries. In this study, native guar gum (GG) and palmitate-guar gum (PGG) were evaluated as potential candidates for enhanced oil recovery (EOR). Spectroscopic characterization of GG and PGG conducted through FT-IR and 1H NMR spectra. Thermal behavior screened through TGA, DSC and DTA analysis. Moreover, the surface morphology and grafting process investigated through Atomic force microscope (AFM) images. Rheological behavior modeled as a function of shear stress/shear rate and viscosity/shear rate profiles. Both biopolymers display shear-thinning performance and well fitted with Allometric1model, while scanning of shear stress is well fitted by the Hershel-Bulkley model. The rheological assessment confirms that GG and PGG solutions exhibit non-Newtonian performance and reasonable salt resistance. In addition, the elastic and dynamic properties indicate that GG and PGG systems are elastic gels since elastic modulus (G′) prevail viscous modulus (G″). On the other hand, the Monte Carlo simulation conducted to investigate the molecular mechanisms involved in the wettability alteration through adsorption of biopolymer chains on SiO2-quartz crystal. The obtained simulation outputs reveal that PGG film is more stable than GG film and displays a higher surface coverage, and more negatively electrostatic energies with SiO2-quartz crystal rather than GG. Moreover, contact angle and wettability alteration assessed mathematically as a function of capillary pressure and interfacial tension of water/oil phases. Flooding tests conducted on sandstone core at nearby reservoir conditions and cumulative oil recovery was reported relevant to injected pore volumes. Based on the core flooding data, the reported GG and PGG biopolymers can be considered as a well-optimized EOR- and wettability modifying candidates in the saline reservoirs.

    更新日期:2020-01-15
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