On the transferability of interaction potentials for condensed phases of silicon
Publication date: Available online 22 April 2019Source: Journal of Molecular LiquidsAuthor(s): José V. Michelin, Luis G.V. Gonçalves, José P. RinoAbstractA systematic comparison of structural, thermodynamical and kinetic properties of silicon by molecular dynamics simulation was done using five interatomic potentials, namely the Stillinger-Weber (SW) model, the environment-dependent interatomic potential (EDIP), two versions of the modified embedded-atom method (MEAM-1 and MEAM-2) and the angular dependent potential (ADP). This benchmark allows us to determine which interatomic potential is the most ad...
Source: Journal of Molecular Liquids - April 23, 2019 Category: Molecular Biology Source Type: research

Fifth- and third- order nonlinear optical responses of olive oil blended with natural turmeric dye using z-scan technique
In this study, nonlinear optical responses of olive oil as a pure material and also blended with turmeric powder at different concentrations are demonstrated using z-scan technique. This material is found to be a novel natural nonlinear medium with large nonlinear refractive index. The modified Newton-Raphson method was used to solve the formula obtained from Gaussian Decomposition method for transmission of beam light in z-scan technique. It shows a negative third order nonlinear refractive index (n2) on the order of 10−7cm2/w under irradiation of maximum 50 mw continuous wave (CW) He-Ne laser at 632.8 nm waveleng...
Source: Journal of Molecular Liquids - April 23, 2019 Category: Molecular Biology Source Type: research

Tuning the nonlinear optical properties of the [alkyl-Py]+[NO3]− and [alkyl-MIM]+[NO3]− ionic liquids
Publication date: Available online 23 April 2019Source: Journal of Molecular LiquidsAuthor(s): J.E. Castellanos-Águila, M.A. Olea-Amezcua, H. Hernández-Cocoletzi, M. Trejo-DuránAbstractA series of ionic liquids composed of 1‑butyl‑, 1‑hexyl‑, 1‑octyl‑, and 1‑Tenyl‑pyridinium and 1‑butyl‑, 1‑hexyl‑, 1‑octyl‑ and 1‑Tenyl‑3‑methylimidazolium cations with the anion nitrate were investigated using the Density Functional Theory. The systematic analysis of several nonlinear optical properties was performed in order to determine the relation between them and the alkyl chain le...
Source: Journal of Molecular Liquids - April 23, 2019 Category: Molecular Biology Source Type: research

The effect of ionic liquids as co-extractant with crown ether for the extraction of lithium in dichloromethane-water system
Publication date: 1 July 2019Source: Journal of Molecular Liquids, Volume 285Author(s): Wenbo Zhu, Yongzhong Jia, Quanyou Zhang, Jinhe Sun, Yan Jing, Jie LiAbstractWith different anionic and cationic structures of ionic liquids influencing the efficiency of Li+ extraction, 16 different kinds of ionic liquids with the crown ether-dichloromethane system were investigated primarily. The experimental results showed that smaller relative molecular weight, hydrophobicity, uniform electron distribution on cation, and weak electron donating on anion of ionic liquids with the ligand crown ether promoted the highest extraction of li...
Source: Journal of Molecular Liquids - April 23, 2019 Category: Molecular Biology Source Type: research

Study on the adsorption of dyestuffs with different properties by sludge-rice husk biochar: Adsorption capacity, isotherm, kinetic, thermodynamics and mechanism
Publication date: 1 July 2019Source: Journal of Molecular Liquids, Volume 285Author(s): Si Chen, Chaoxian Qin, Teng Wang, Fangyuan Chen, Xuli Li, Haobo Hou, Min ZhouAbstractThe adsorption capacity, isotherm, kinetics, thermodynamics and mechanism of four dyes with different properties on a novel economical sludge-rice husk biochar (SRHB) were determined. The sludge and rice husk with ratio of 1:1 were pyrolyzed at 500 °C, for 2 h in a tubular furnace. The SRHB was characterized using an element analyzer, Brunauer-Emmett-Teller (BET) method, X-ray diffraction, Fourier transform infrared spectroscopy, zeta potential ...
Source: Journal of Molecular Liquids - April 22, 2019 Category: Molecular Biology Source Type: research

Nucleophilicity and pH of water inside lipidic nano-channels of lyotropic liquid crystalline phases
In this study, we have shown that, unique topological features of lipidic hexagonal (HII) and cubic Ia3d and Pn3m phases are highly suitable to modulate nucleophilicity of encapsulated water inside the nano-channels. Apart from this unique observation, we have also extended our study to measure the pH of water inside the nanochannels of LLC phases, which will be beneficial for the application of these materials to pH sensitive drug loading. To achieve our targets, sanguinarine (SANG), an isoquinolinone alkaloid, has been chosen to probe the water inside the nanochannels of LLC phases. Based on the distinct/relative optical...
Source: Journal of Molecular Liquids - April 20, 2019 Category: Molecular Biology Source Type: research

Spectral and thermophysical properties of some novel deep eutectic solvent based on l-menthol and their mixtures with ethanol
In this study, the physical properties of DESs were investigated by density, speed of sound, DSC, TGA, FTIR and NMR analysis and interpreted in terms of hydrogen bond intermolecular interactions. Measurement of density and speed of sound were also performed at T = (288.15 to 308.15) K for their pure state, and their binary mixtures with ethanol. From these data, the excess molar volumes (VE), isentropic compressibility deviation (Δκs), speed of sound deviation (Δu) were calculated at the experimental temperatures. The obtained values were satisfactorily fitted to the Redlich-Kister equation. It was fo...
Source: Journal of Molecular Liquids - April 20, 2019 Category: Molecular Biology Source Type: research

Effect of solvent nature on spectral properties of blue-emitting meso-propargylamino-BODIPY
Publication date: Available online 19 April 2019Source: Journal of Molecular LiquidsAuthor(s): Galina B. Guseva, Alexander A. Ksenofontov, Elena V. Antina, Mikhail B. Berezin, Anatoliy I. VyuginAbstractThe spectral and luminescent properties of meso‑propargylamino‑boron (III) dipyrromethenate (BODIPY 1) were studied in a wide range of organic solvents of different polarities, electron- and proton-donating abilities. Effect of organic solvents on the properties of the BODIPY 1 spectral characteristics was analyzed in details. It was shown that the fluorescence of BODIPY 1 is characterized by a high sensitivity to the na...
Source: Journal of Molecular Liquids - April 20, 2019 Category: Molecular Biology Source Type: research

Interpretation of the adsorption mechanism of Reactive Black 5 and Ponceau 4R dyes on chitosan/polyamide nanofibers via advanced statistical physics model
Publication date: Available online 17 April 2019Source: Journal of Molecular LiquidsAuthor(s): Zichao Li, Lotfi Sellaoui, Guilherme Luiz Dotto, Abdelmottaleb Ben Lamine, A. Bonilla-Petriciolet, Hassan Hanafy, Hafedh Belmabrouk, Matias Schadeck Netto, Alessandro ErtoAbstractHerein, a chitosan/polyamide nanofibers (CPN)-based adsorbent is employed to interpret the adsorption mechanism of two dyes, namely Reactive Black 5 (RB5) and Ponceau 4R (P4R), at different temperatures. Based on experimental results, the adsorption isotherms of RB5 and P4R dyes indicate that the separation process tends to a saturation plateau at high c...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

Enhanced adsorption performance of Reactive Red 120 azo dye from aqueous solution using quaternary amine modified orange peel powder
Publication date: Available online 18 April 2019Source: Journal of Molecular LiquidsAuthor(s): Venkata Subbaiah Munagapati, Jet-Chau Wen, Chih-Long Pan, Yuvaraja Gutha, Jyh-Horng WenAbstractOrange peel powder was chemically modified to enhance quaternary amine type content on the surface of adsorbent which was named as quaternary amine modified orange peel powder (QAMOPP). The effecting parameters on adsorption of Reactive Red (RR) 120 such as pH (2.0–9.0), contact time (0–300 min), adsorbent dosage (0.01–0.07 g/30 mL), initial RR120 concentration (100–1000 mg/L) and temperature (298–3...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

Photoalignment at the nematic liquid crystal - polymer interface: experimental evidence of three-dimensional reorientation
Publication date: Available online 18 April 2019Source: Journal of Molecular LiquidsAuthor(s): Tibor Tóth-Katona, István JánossyAbstractWe provide experimental evidence that photoalignment at the nematic liquid crystal (NLC) - polymer interface can not be simply considered as a two-dimensional process. Moreover, our experiments clearly indicate that the photoaligning process does not depend on the individual properties of the NLC material and those of the interfacing polymer exclusively. The polymer and the NLC layer interact, i.e., the polymer-liquid crystal interface should be regarded as a coupled s...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

Why does urea have a different effect on the collapse temperature of PDEAM and PNIPAM?
Publication date: Available online 18 April 2019Source: Journal of Molecular LiquidsAuthor(s): Andrea Pica, Giuseppe GrazianoAbstractThe two polymers poly(N,N-diethylacrylamide), PDEAM, and poly(N-isopropylacrylamide), PNIPAM, undergo a coil-to-globule collapse transition in water on increasing the temperature. The process is endothermic and it is driven by the gain in translational entropy of water molecules due to the decrease in solvent-excluded volume associated with the transition from swollen to globular conformations of the polymer. Curiously, in the presence of urea, the two polymers have a different behaviour: glo...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

Effective inhibition on the corrosion of X65 carbon steel in the oilfield produced water by two Schiff bases
In this study, two new Schiff bases, 5-((3-phenylallylidene)amino)-1,3,4-thiadiazole-2-thiol (PATT) and 5-((thiophen-2-ylmethylene)amino)-1,3,4-thiadiazole-2-thiol (TATT), were synthesized as inhibitors to inhibit the corrosion of X65 carbon steel in the CO2-saturated oilfield produced water. Electrochemical measurements and surface analysis show that both PATT and TATT exhibit significant inhibition effect by predominant inhibition of anodic process. The considerable negative standard Gibbs free energy indicates that the adsorptions of PATT and TATT are primarily chemisorption. Molecular dynamics simulations show that bot...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

Aggregation and phase equilibria of fluorinated ionic liquids
Publication date: Available online 18 April 2019Source: Journal of Molecular LiquidsAuthor(s): Nicole S.M. Vieira, Joana C. Bastos, Carolina Hermida-Merino, María J. Pastoriza-Gallego, Luís P.N. Rebelo, Manuel M. Piñeiro, João M.M. Araújo, Ana B. PereiroAbstractIn this work a specific family of ionic liquids, denominated fluorinated ionic liquids, with fluorine tags equal or longer than four carbon atoms, are fully characterized in order to understand their solubility and self-aggregation in aqueous solutions. The numerous combinations between cations and anions make these compounds a fea...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

Optimization of cyanide removal from wastewaters using a new nano-adsorbent containing ZnO nanoparticles and MOF/Cu and evaluating its efficacy and prediction of experimental results with artificial neural networks
Publication date: Available online 18 April 2019Source: Journal of Molecular LiquidsAuthor(s): Nahid Ghasemi, Sohrab RohaniAbstractThe present study examined the removal of cyanide from synthetic wastewater by a new nano-adsorbent containing synthesized ZnO nanoparticles and copper-metal organic frameworks (MOF/Cu) (the mass ratio of 1:5) (ZM15). The structure and morphology of ZM15 were examined using X-ray diffraction (XRD), Scanning Electronic Microscope (SEM) and Brunauer-Emmett-Teller (BET). To evaluate important parameters affecting cyanide removal including pH (3–9), time (30–90 min), the adsorbent wei...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

Development of a MOF-FF-compatible interaction model for liquid methanol and Cl− in methanol
Publication date: Available online 19 April 2019Source: Journal of Molecular LiquidsAuthor(s): Siwarut Siwaipram, Philippe A. Bopp, Jean-Christophe Soetens, Rochus Schmid, Sareeya BureekaewAbstractIf complex systems are to be studied in molecular simulation, one usually attempts to combine existing interaction models in order to describe the new system. This is, however, not always feasible. We thus propose here a new pairwise-additive interaction model for liquid methanol and solvated Cl− to be used to study the immersion of Metal-Organic Frameworks (MOFs) in methanol. Practically, it entails that all interactions m...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

Non-covalent interactions in bmimCl/co-solvent mixtures: A FTIR spectroscopy and computational study
Publication date: Available online 19 April 2019Source: Journal of Molecular LiquidsAuthor(s): Nikolay Kotov, Vladimír Raus, Jiří DybalAbstractIonic liquids such as 1-butyl-3-methylimidazolium chloride (bmimCl) are efficient solvents for cellulose, but high viscosity of the resulting solutions hampers further cellulose shaping and derivatization. To solve this problem, mixtures of ILs with various organic co-solvents are often employed in place of neat ILs. So far, the intermolecular interactions in such mixtures are poorly understood, which hinders further development of this class of cellulose solvents. In...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

Recovery of hydroxytyrosol onto graphene oxide nanosheets: Equilibrium and kinetic models
In this study, a novel nanomaterial, graphene oxide (GO), which has never been used as an adsorbent in the separation of hydroxytyrosol (HT), has been utilized. GO nanosheets were synthesized by graphite oxidation naturally, which is known as modified Hummer's method. Then, the material obtained was characterized by Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD) methods. Adsorption of HT from aqueous media onto synthesized GO was found to be>85% under optimum conditions (with 0.01 mg GO in 10 mL of solution at 150 rpm for 1440 min, where pH is 9). On the other hand, equilibrium (Langm...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

The liquid crystal induced J-type aggregation of diketopyrrolopyrrole derivatives in monolayer
Publication date: Available online 19 April 2019Source: Journal of Molecular LiquidsAuthor(s): Andrzej Biadasz, Karol Rytel, Kamil Kędzierski, Adrian Adamski, Michał Kotkowiak, Alicja Stachowiak, Bolesław Barszcz, Hee Yeon Jeong, Tae-Dong KimAbstractThe Langmuir and Langmuir-Blodgett techniques have been widely used for nearly a century for the production of molecular thin layers with controlled packing and intermolecular distances. Unfortunately, the Langmuir layers of non-amphiphilic molecules have unstable and unrepeatable parameters. The addition of chemical compounds such as liquid crystals can stabilize and preven...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

A videographic assessment of ferrofluid during magnetic drug targeting: An application of artificial intelligence in nanomedicine
Publication date: 1 July 2019Source: Journal of Molecular Liquids, Volume 285Author(s): Ayesha Sohail, Maryam Fatima, Rahamt Ellahi, Khush Bakhat AkramAbstractForecasting the thresholds via the computational analysis of magnetic drug targeting, is a useful approach since it can help to design the nanoscale experiments to get the best results and efficiency. In such investigations, an artificial intelligence when interlinked with the computational techniques provide better insight specially for rheological problems. In the proposed model mathematical framework for the magnetic drug targeting is adopted while the flow of the...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

Monodisperse RuRh bimetallic nanocatalyst as highly efficient catalysts for hydrogen generation from hydrolytic dehydrogenation of methylamine-borane
In this study, the polyvinylpyrrolidone (PVP) stabilized Ru and Rh (Ru-Rh@PVP) nanocatalyst was prepared using the precursor materials of Ru, Rh and also PVP as a polymeric material, characterized and its catalytic activity was investigated by using in the hydrolytic dehydrogenation of methylamine-borane (MeAB) at room temperature. The structural and morphological properties of the Ru-Rh@PVP nanocatalyst was examined by using analytical techniques such as TEM/EELS, HRTEM, XPS, P-XRD and UV–Vis spectra. These analytical techniques revealed that RuRh based nanoparticles were well distributed on the PVP with a particle ...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

Fast removal of diclofenac sodium from aqueous solution using sugar cane bagasse-derived activated carbon
Publication date: 1 July 2019Source: Journal of Molecular Liquids, Volume 285Author(s): Ahmed O. Abo El Naga, Mohamed El Saied, Seham A. Shaban, Fathy Y. El KadyAbstractThe production of high quality activated carbon from inexpensive, abundant and sustainable feedstocks such as agro-waste materials with improved adsorption capacity towards pharmaceuticals and personal care products (PPCPs) in wastewater has lately become one of the principal focuses in the environmental research. Herein, porous activated carbon (SCB-AC) has been produced from sugar cane bagasse, one of the most prevalent agro-waste materials in Egypt, thro...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

Efficient toxic nitrite monitoring and removal from aqueous media with ligand based conjugate materials
This study aims to develop a highly selective conjugate material for efficient optical detection and adsorption of nitrite (NO2−) ion from waste solutions. In the present study, 1-naphthylamine ligand based conjugate material was fabricated for efficient NO2− capturing. The material was formed color and corresponding signal intensity upon addition of NO2− ion. Several experimental parameters such as materials morphology, solution acidity, contact time, competing ion, elution, maximum adsorption capacity were determined. The data clarified that the material was able to recognize the trace level NO2− ...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

Gallic acid: A naturally occurring bifunctional inhibitor of amyloid and metal induced aggregation with possible implication in metal-based therapy
Publication date: 1 July 2019Source: Journal of Molecular Liquids, Volume 285Author(s): Asra Nasir Khan, Md Nadir Hassan, Rizwan Hasan KhanAbstractMetal ions play a vital role in the aggregation of proteins by interfering with their correct folding, thereby affecting protein homeostasis and cell viability, leading to neurodegenerative diseases like Alzheimer's and Parkinson's. Development of therapeutics against protein misfolding diseases has become one of the widely studied areas of research. Till date, all advances in neurodegenerative diseases' therapeutics help symptomatically but do not prevent the root cause of the ...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

Theoretical study of physicochemical properties of selected ammonium salt-based deep eutectic solvents
Publication date: 1 July 2019Source: Journal of Molecular Liquids, Volume 285Author(s): Samira Benabid, Yacine Benguerba, Inas M. AlNashef, Nacerddine HaddaouiAbstractBinary deep eutectic solvents (DESs) were computationally (in-silico) designed by combining three quaternary ammonium salts, namely tetramethylammonium chloride (TMAC), choline chlorine (ChCl) and betaine as hydrogen-bond acceptors (HBAs) with sorbitol, glycerol, urea, ethylene glycol, glucose, acetic-acid, caffeic acid and 1,2-butanediol as hydrogen-bond donors (HBDs). The chosen components are among the most that were reported in the literature. Preparation...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

Effects of N-methylpyrrolidone and temperature on phenytoin solubility
In this study, the solubility of phenytoin in N-methylpyrrolidone (NMP) + water mixtures was determined and the generated data were correlated with the Jouyban-Acree model and its combination with Hansen solubility parameters and Abraham solvation parameters. Moreover, solubilization ratio of phenytoin in 10% of various cosolvents showed a considerable increase and a significant correlation between logarithm of solubilization ratio and hydrogen binding parameters was observed (R2 > 0.9). Despite NMP, temperature could not significantly increase the solubility of phenytoin in NMP + water mixtures against wate...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

Effect of Al2O3 nanorods on dielectric strength of aged transformer oil/paper insulation system
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): Muhammad Rafiq, Li Chengrong, Yuzhen LvAbstractWith the commencement of high voltage alternating current (HVAC) and high voltage direct current (HVDC), the demands on insulating reliability of power transformer is getting more and more imperative. The mineral oil (MO/TO) in conjunction with paper is the main insulation components in oil-immersed transformers; their insulation properties play a significant role in the safe and stable operation of power transformers. To strengthen the insulation level of ultra-high voltage transformer an...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

Potential application of low-salinity polymeric-nanofluid in carbonate oil reservoirs: IFT reduction, wettability alteration, rheology and emulsification characteristics
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): Jagar A. Ali, Kamal Kolo, Abbas Khaksar Manshad, Karl D. StephenAbstractPolymer and low-salinity water flooding have been shown, repeatedly, to be effective methods for chemical Enhanced Oil Recovery (cEOR). The benefits are obtained by increasing the viscosity of the injected fluid, minimizing the interfacial tension (IFT) of the crude oil/aqueous phase, and by wettability alteration. Similarly, nanofluids (fluids injected with nanoparticles) have also been demonstrated to induce the same processes. We have analyzed the EOR response o...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

Synthesis, characterization, swelling and antimicrobial efficacies of chemically modified chitosan biopolymer
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): Eman A.M. Azmy, Heba E. Hashem, Eslam A. Mohamed, Nabel A. NegmAbstractThree heterocyclic compounds namely: (Z)-4-benzylidene-2-phenyl-1,3-oxazol-5-one (A), (Z)-4-(4-methoxybenzylidene)-2-phenyl-1,3-oxazol-5-one (B), (Z)-4-(2-thienyl methylene)-2-phenyl-1,3-oxazol-5-one (C) were prepared in one step reaction between hippuric acid and benzaldehyde, p-anisaldehyde and thiophene-2-carboxaldehyde, respectively. The prepared compounds were characterized using FTIR and 1H NMR spectroscopy. Furthermore, chitosan was prepared from alkaline tre...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

Evolving generalized correlations based on Peng-Robinson equation of state for estimating dynamic viscosities of alkanes in supercritical region
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): Fariba Zarei, Razieh Razavi, Alireza Baghban, Amir H. MohammadiAbstractViscosity is an essential factor to characterize phase behavior of hydrocarbons. As appropriate correlations for supercritical hydrocarbons in industrial operations are not available, in the present work, two generalized correlations are proposed to estimate the viscosity of commonly used hydrocarbons (i.e. methane, ethane, propane, i-butane, n-butane, n-pentane, n-hexane, and n-heptane). Subsequently, the cubic correlation is suggested and verified by experimental ...
Source: Journal of Molecular Liquids - April 19, 2019 Category: Molecular Biology Source Type: research

A detailed atomic level computational and electrochemical exploration of the Juglans regia green fruit shell extract as a sustainable and highly efficient green corrosion inhibitor for mild steel in 3.5 wt% NaCl solution
In this study, for the first time, from both theoretical and experimental faces, the role of Juglans regia green fruit shell (JRS) extract as a sustainable potent corrosion inhibitor for mild steel was studied. The chemical structure of the JRS extract was deliberated by Fourier transform infrared spectroscopy (FT-IR). By electrochemical techniques including polarization, EIS and electrochemical current noise analyses, the corrosion inhibition performance of 1000 ppm JRS extract in the saline solution was examined. The surface characterization of the plates after 24 h immersion in the saline solution was done applying ...
Source: Journal of Molecular Liquids - April 17, 2019 Category: Molecular Biology Source Type: research

Micellar size changing in the systems of octaethylene glycol mono(n-dodecyl) ether without and with poly(acrylic acid)
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): Adriana Băran, Gabriela Stîngă, Dan-Florin Anghel, Florina BrânzoiAbstractAqueous octaethylene glycol mono(n-dodecyl) ether (C12E8) solutions, in the absence and presence of poly(acrylic acid) (PAA) are studied by means of viscosity, pH, refractive index, static fluorescence and dynamic light scattering measurements. At high surfactant concentrations, these properties present inflection points. They are different by the classical critical points (critical micelle concentration and critical interaction concentrations) of s...
Source: Journal of Molecular Liquids - April 17, 2019 Category: Molecular Biology Source Type: research

Molecular mechanisms driving the microgels behaviour: A Raman spectroscopy and dynamic light scattering study
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): Valentina Nigro, Francesca Ripanti, Roberta Angelini, Angelo Sarra, Monica Bertoldo, Elena Buratti, Paolo Postorino, Barbara RuzickaAbstractResponsive microgels based on poly(N-isopropylacrylamide) (PNIPAM) exhibit peculiar behaviours due to the competition between the hydrophilic and hydrophobic interactions of the constituent networks. The interpenetration of poly-acrylic acid (PAAc), a pH-sensitive polymer, within the PNIPAM network, to form Interpenetrated Polymer Network (IPN) microgels, affects this delicate balance and the typic...
Source: Journal of Molecular Liquids - April 17, 2019 Category: Molecular Biology Source Type: research

Analytical description of molecular mechanism of fast relaxation of spherical micelles with the extended Becker–Döring differential equation
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): Loran Ts. Adzhemyan, Yury A. Eroshkin, Ilya A. Babintsev, Alexander K. ShchekinAbstractTo improve and expand kinetic analysis of fast relaxation (via attachments and detachments of surfactant molecules) in an ensemble of spherical micelles in surfactant solutions, a general scheme for reducing the linearized difference Becker–Döring equations to the differential equation of an arbitrary order with respect to the aggregation number is proposed. A perturbation theory is formulated for any model of spherical micelles, where the...
Source: Journal of Molecular Liquids - April 17, 2019 Category: Molecular Biology Source Type: research

Influence of azo dye concentration on dielectric response in polymer dispersed liquid crystal composites
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): Gülnur Önsal, Gülsüm Kocakülah, Aliye Kahyaoğlu, Oğuz KöysalAbstractIn this paper, we have investigated dielectric properties of azo dye methyl red (MR) doped polymer dispersed liquid crystal (PDLC) composites. Norland optical adhesive (NOA 65) and nematic liquid crystal (E63) materials were used to construction of PDLC composite. In order to observe the effect of MR concentration, PDLC was dispersed with 1, 3 and 5% wt/wt MR. Dielectric properties have been investigated using the dielectric spectroscopy...
Source: Journal of Molecular Liquids - April 16, 2019 Category: Molecular Biology Source Type: research

UV–Vis, IR spectra, mass spectrometry and thermal studies of charge transfer complexes formed in the reaction of 1, 4, 8, 11-tetraazacyclotetradecane with π-electron acceptors
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): Adel Mostafa, Sherzod Madrahimov, Joelle Fadlallah, Siham Y. AlQaradawiAbstractThe solid charge-transfer (CT) molecular complexes formed in the reaction of the electron donor 1,4,8,11-tetraazacyclotetradecane (TACTD) with the π-electron acceptors 2,4,6-tetrafluoro-1,4-benzoquinone (TFQ), 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) and 2,4,4,6-tetrabromo-2,5-cyclohexadienone (TBCHD) have been investigated spectrophotometrically in chloroform at 25 °C. These were characterized through electronic and infrared spectra as well ...
Source: Journal of Molecular Liquids - April 16, 2019 Category: Molecular Biology Source Type: research

Design of eco-friendly aqueous two-phase systems for the efficient extraction of industrial finishing dyes
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): Noel Escudero, Francisco J. Deive, M. Ángeles Sanromán, María S. Álvarez, Ana RodríguezAbstractCholinium bitartrate (N1112OHC4H5O6) has been demonstrated to be a promising phase disengagement agent in aqueous solutions of biodegradable non-ionic surfactants belonging to Tween family. For the first time, these systems were demonstrated to be versatile tools to efficiently extract two of the most frequently used groups of dyes, like di-azo and anthraquinone dyes. To do that, the binodal curves of the aq...
Source: Journal of Molecular Liquids - April 16, 2019 Category: Molecular Biology Source Type: research

Physicochemical, traction and tribofilm formation properties of three octanoate-, laurate- and palmitate-anion based ionic liquids
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): A. Hernández Battez, N. Rivera, D. Blanco, P. Oulego, J.L. Viesca, R. GonzálezAbstractThree new ionic liquids with different anions and the same cation were synthesized from fatty acids through a metathesis reaction. All the ionic liquids were identified via NMR and FTIR and several properties (density, viscosity, thermal, and environmental) were measured. Traction tests were performed under different entrainment speeds (10–2000 mm/s), at slide-roll ratio (SRR) of 50% and 30 N-load, and at different temperatures...
Source: Journal of Molecular Liquids - April 16, 2019 Category: Molecular Biology Source Type: research

Thermal and oxidative decomposition of ibuprofen-based ionic liquids
The objective of this work was to show the decomposition of pharmaceutical ionic liquids (IL-APIs) via thermal and oxidative methods. Long- and short-term thermal decomposition and oxidative processes in the presence and absence of H2O2 and UV-C irradiation were investigated for four IL-APIs derived from ibuprofen. The results of short-term thermal stability experiments showed that the IL-APIs were thermally stable up to 160–200 °C, and have an activation energy of 60–100 kJ mol−1 for decomposition, which indicates that thermal decomposition requires high energy consumption. Under long thermal s...
Source: Journal of Molecular Liquids - April 16, 2019 Category: Molecular Biology Source Type: research

Green method of carbon steel effective corrosion mitigation in 1 M HCl medium protected by Primula vulgaris flower aqueous extract via experimental, atomic-level MC/MD simulation and electronic-level DFT theoretical elucidation
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): Mehdi Tabatabaei Majd, Sina Asaldoust, Ghasem Bahlakeh, Bahram Ramezanzadeh, Mohammad RamezanzadehAbstractIn this work, for the first time, we have used Primula vulgaris flower extract (PVFE) as a green corrosion inhibitor for mild steel (MS) exposed to 1 M HCl environment. The surface and electrochemical characterizations were carried out using Fourier transform infrared spectroscopy (FT-IR), Ultraviolet–visible spectroscopy (UV–Vis), scanning electron microscope (SEM), atomic force microscope (AFM), contact angle measur...
Source: Journal of Molecular Liquids - April 16, 2019 Category: Molecular Biology Source Type: research

Influence of binary ionic liquid mixtures of [BMIM][Cl] and [BMIM][BF4] on isobaric vapor-liquid equilibrium of acetonitrile + water at atmospheric pressure
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): Jinlong Li, Hong Zhu, Changjun Peng, Honglai LiuAbstractThe effects of ionic liquid mixtures on the phase behavior of azeotropic mixture of acetonitrile + water were presented through the experimental determinations of isobaric vapor-liquid equilibrium for acetonitrile + water + 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF4]) and acetonitrile + water + 1-butyl-3-methylimidazolium chloride ([Bmim][Cl]) + [BMIM][BF4] at atmospheric pressure (101.3 kPa). The mole ratios of [BMIM][Cl] to [BMIM][BF4] in...
Source: Journal of Molecular Liquids - April 16, 2019 Category: Molecular Biology Source Type: research

Heteroassociation of antitumor agent doxorubicin with bovine serum albumin in the presence of gold nanoparticles
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): L.A. Bulavin, N.A. Goncharenko, O.P. Dmytrenko, O.L. Pavlenko, M.P. Kulish, O. Goncharova, P.V. Demydov, A.M. Lopatynskyi, V.I. ChegelAbstractOptical density spectra were obtained for aqueous solutions of doxorubicin (DOX) antitumor agent and bovine serum albumin (BSA) with different concentrations, as well as upon addition of insignificant amount of gold nanoparticles (AuNPs, CAuNPs = 0.658 × 10−10 М) to them. For the region of optical density saturation at the maximum of the DOX optical absorption band (λm...
Source: Journal of Molecular Liquids - April 16, 2019 Category: Molecular Biology Source Type: research

Combination of air-dispersion cathode with sacrificial iron anode generating Fe2+Fe3+2O4 nanostructures to degrade paracetamol under ultrasonic irradiation
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): Reza Mirzaee, Reza Darvishi Cheshmeh Soltani, Alireza Khataee, Grzegorz BoczkajAbstractIn the present study, ultrasound (US) was coupled with an electrochemical process (ECP) consisting of a novel cathode of carbon cloth (CC)-carbon black (CB) as the nano-composite air-dispersion cathode (NADC) for the degradation of paracetamol (APAP) in an aquatic medium. The NADC favored in situ production of H2O2 by the cathodic reduction. The implementation of iron sacrificial anode instead of dimensionally stable anodes resulted in the generation...
Source: Journal of Molecular Liquids - April 16, 2019 Category: Molecular Biology Source Type: research

Solid-liquid phase equilibrium and thermodynamic analysis of metal dithiolene complex: The case of zinc dibutyldithiocarbamate
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): Wenlong Li, Peng Shi, Shuo Wang, Peng Yang, Yanxiao Zhao, Weiwei TangAbstractThe structure and properties of Bis (dibutyldithiocarbamato) zinc (BZ) were investigated in both solution and solid phases. The single crystal structure of BZ is reported, and crystal packing and Hirshfeld surface analyses reveal the dominant hydrophobic interactions in the solid-state structure. The solution thermodynamic properties including solid-liquid equilibrium solubility and thermodynamic functions of mixing were determined in twelve solvents (methanol...
Source: Journal of Molecular Liquids - April 16, 2019 Category: Molecular Biology Source Type: research

Density, sound velocity, viscosity, and refractive index of new morpholinium ionic liquids with amino acid-based anions: Effect of temperature, alkyl chain length, and anion
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): Łukasz Marcinkowski, Emil Szepiński, Maria J. Milewska, Adam KloskowskiAbstractIn this work, room temperature synthesis of twenty new ionic liquids (ILs) based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 4, 6, 8) cation and N-acetyl-L-amino acid anions (L-alaninate, L-valinate, L-leucinate, L-isoleucinate) was described. The synthesized ILs were characterized by various spectroscopic techniques and high-resolution mass spectrometry. Furthermore, density (ρ), sound velocity (v), viscosity (η) and refractive in...
Source: Journal of Molecular Liquids - April 16, 2019 Category: Molecular Biology Source Type: research

Solution properties and micellization behavior of binary mixtures of sodium salts of N-tetradeconyl alanine and N-tetradeconyl phenylalanine surfactants
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): Rais Ahmad Shah, Rohi Masrat, Mohd Sajid Lone, Saima Afzal, Uzma Ashraf, Ghulam Mohammad Rather, Aijaz Ahmad DarAbstractTwo amino acid based surfactants, N-tetradecanoyl alanine and N-tetradecanoyl phenylalanine, are studied vis-à-vis their solution behavior and micellar selfassembly. The observations are correlated to their structural features and the pH of the system. Pseudobinary mixed surfactant system model is used to understand the complex surface tension profile of the surfactants. In mixed systems, surface properties and...
Source: Journal of Molecular Liquids - April 16, 2019 Category: Molecular Biology Source Type: research

Versatile 4, 6-dimethyl-2-mercaptopyrimidine based ionic liquids as high-performance corrosion inhibitors and lubricants
In this study, three 4, 6-dimethyl-2-mercaptopyrimidine (DMMP) based phosphonium ILs were firstly synthesized. The corrosion inhibition behaviors of these ILs for mild steel in 0.5 M H2SO4 aqueous solutions were investigated by electrochemical tests. Results indicated that all of the three ILs exhibited surprising inhibition efficiencies as high as 99%, even at an ultralow concentration of 0.1 mM. The ILs' adsorption behavior on surface obeys Langmuir isotherm, indicating that the ILs inhibit corrosion of mild steel by monolayer adsorption on the mild steel surface. Moreover, due to the superior adsorption capacity on ...
Source: Journal of Molecular Liquids - April 16, 2019 Category: Molecular Biology Source Type: research

Adsorption and aggregation properties of alkoxy-group-modified homogeneous polyoxyethylene alkyl ether nonionic surfactants
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): Shiho Yada, Toshiyuki Suzuki, Satoru Hashimoto, Tomokazu YoshimuraAbstractThe development of new surfactants with interesting properties and new functionalities that can be controlled in a simple manner is an important industrial objective. Herein, we report the synthesis of homogeneous polyoxyethylene (EO) alkyl ether nonionic surfactants modified with alkoxy groups (C12EO8OR, where C12 and EO8 are dodecyl and octaoxyethylene chains, respectively, and R = Me and Et) from a homogeneous EO-type hexaoxyethylene dodecyl ether (C12EO6)...
Source: Journal of Molecular Liquids - April 16, 2019 Category: Molecular Biology Source Type: research

Silver nanoparticles as interactive media for the azobenzenes isomerization in aqueous solution: From linear to stretched kinetics
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): Guido Angelini, Luca Scotti, Antonio Aceto, Carla GasbarriAbstractThe thermal cis-trans isomerization of azobenzene and 4‑methoxyazobenzene has been investigated in aqueous solution in the presence of electrochemically synthesized silver nanoparticles (AgNPs) in the concentration range 0.32–32 ppm. The samples in which the investigated molecules in trans state have been converted into the cis isomer by irradiation immediately after their addition to the AgNPs solution show different kinetic behavior: in the case of azobenzene...
Source: Journal of Molecular Liquids - April 16, 2019 Category: Molecular Biology Source Type: research

Experimental and theoretical investigation of the interaction of sulfonated graphene oxide with polyvinylalcohol/poly (4-styrenesulfonic) complex
Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): Lhadi Otmani, Rachida Doufnoune, Yacine Benguerba, Alessandro ErtoAbstractThe effect of sulfonated graphene oxide (SGO) on the interaction mechanism of polyvinyl alcohol and poly (4-styrene sulfonic acid) (PVA/PSS) matrix is investigated in this paper. Pure PVA/PSS, PVA/PSS/graphene oxide (GO) and PVA/PSS/SGO nanocomposites are prepared by the freeze-thaw method. The glutaraldehyde (GLA) is used as a crosslinking agent to improve the stability of the materials. The sulfonation of GO is confirmed by the Fourier transform infrared spectr...
Source: Journal of Molecular Liquids - April 16, 2019 Category: Molecular Biology Source Type: research