Mixed anionic-nonionic micelle catalysed oxidation of aliphatic alcohol in aqueous medium
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Animesh Acharjee, Atanu Rakshit, Suman Chowdhury, Md. Ansar Ali, Bula Singh, Bidyut SahaAbstractOxidation of isoamyl alcohol was carried out under pseudo 1st order reaction condition in aqueous medium by chromic acid. In addition to single micelle, mixed anionic-nonionic micelle (SDS-TX 100) was found to be effective catalyst. Promoters in presence of micelle catalyst showed almost million fold rate acceleration. The product was confirmed by IR and NMR study. UV and NMR analysis were carried out to establish the formation of mixed mice...
Source: Journal of Molecular Liquids - February 16, 2020 Category: Molecular Biology Source Type: research

Theoretical investigation of oxygen reduction process on the Si nanocone (Al-SiNC) as efficiency catalyst in fuel cells
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Zhi Yuan, Weiqing Wang, Shan He, Meysam NajafiAbstractHere, the ORR through the aluminum doped silicon nanocone (Al-SiNC) catalyst in acidic environment is examined by three theoretical methods. Results indicate that when the U is increased to 1.23 V the creation of *HOO-Al-Al-SiNC and H2O became uphill through the M06-2X, PW91-PBE and MPW-3LYP methods. Results show that the onset-potential and over-potential of ORR on Al-Al-SiNC are 0.81 and 0.31 V through the M06-2X, PW91-PBE and MPW-3LYP methods. The calculated over-potent...
Source: Journal of Molecular Liquids - February 16, 2020 Category: Molecular Biology Source Type: research

Dependence of amino-acid dielectric relaxation on solute-water interaction: Molecular dynamics study
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Jiří Průša, Michal CifraAbstractComputational molecular methods represent an ultimate microscope to visualize and quantify dynamics of biomolecules and nanostructures on the atomic scale and also a tool to link this dynamics to macroscopic observables.However, these potentially powerful computational methods have been so far poorly explored to gain a deeper knowledge of broadband biomolecular dielectric properties which are essential for novel non-invasive electromagnetic methods in biomedical diagnostics and treatment....
Source: Journal of Molecular Liquids - February 14, 2020 Category: Molecular Biology Source Type: research

The effect of the alkyl chain length on corrosion inhibition performances of 1,2,4-triazole-based compounds for mild steel in 1.0 M HCl: Insights from experimental and theoretical studies
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Y. El Aoufir, R. Aslam, F. Lazrak, R. Marzouki, S. Kaya, S. Skal, A. Ghanimi, I.H. Ali, A. Guenbour, H. Lgaz, I.-M. ChungAbstractThe performance of two 1,2,4-triazole derivatives bearing an alkyl chain of variable length named 5-octylsulfanyl-1,2,4-triazole (TR8) and 5-decylsulfanyl-1,2,4-triazole (TR10) against mild steel (MS) corrosion in 1.0 M HCl was first evaluated utilizing experimental methods such as weight loss (WL), electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP) techniques. Then, theo...
Source: Journal of Molecular Liquids - February 14, 2020 Category: Molecular Biology Source Type: research

Engineered phosphorous-functionalized biochar with enhanced porosity using phytic acid-assisted ball milling for efficient and selective uptake of aquatic uranium
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Yuanbiao Zhou, Jiang Xiao, Rui Hu, Tianhui Wang, Xuelian Shao, Guangcai Chen, Lin Chen, Xingyou TianAbstractThe efficient extraction of uranium is challenging for radioactive wastewater treatment. Concerning to the specific coordination of functional groups with radionuclides, the development of ideal sorbents with high surface area, enhanced porosity and abundant functional groups compatibly to uptake uranium selectively is of great significance. Biochar, an attractive material to concentration aquatic targets, exhibits a positive cor...
Source: Journal of Molecular Liquids - February 14, 2020 Category: Molecular Biology Source Type: research

Electronic-level insight into the weak interactions of ion pairs in acetate anion-based ionic liquids
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Jing Ma, Xueqing Yang, Yutong Wang, Baohe WangAbstractThe weak interactions in ion pairs of acetate anion-based ionic liquids (ILs) were investigated by dispersion-corrected density functional theory (DFT) calculations, where the structural parameters and vibrational frequency changes of ion pairs and isolated ions were systematically analyzed. Four kinds of stable configurations for ILs 1-ethyl-3-methylimidazolium acetate ([Emim][OAc]) and 1-butyl-3-methylimidazolium acetate ([Bmim][OAc]) were determined by calculating the interaction...
Source: Journal of Molecular Liquids - February 14, 2020 Category: Molecular Biology Source Type: research

Effect of charge transport channel and interaction of IDT type dyes on photoelectric characteristics
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Hongbo Wang, Dongpeng Zhao, Peng Song, Fengcai Ma, Yuanzuo LiAbstractIn this work, four indacenodithiophene (IDT) dyes (L348-L351), with the same brominated triphenyl amine donor and phenylcarboxylic acid unit acceptor as well as different auxiliary acceptors, have been investigated. The photoelectric properties of molecules were analyzed by density functional theory (DFT), including electronic structure, absorption spectra, intramolecular charge transfer (ICT), dye activity and photoelectric parameters (JSC and VOC). ICT is mainly eva...
Source: Journal of Molecular Liquids - February 14, 2020 Category: Molecular Biology Source Type: research

Lignin solvation by ionic liquids: The role of cation
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Jon Zubeltzu, Elena Formoso, Elixabete RezabalAbstractThe use of ionic liquids as solvents for the processing of lignocellulosic material has received considerable attention in the last years, since it presents remarkable advantages over previous solvent-based procedures. In particular, their ability to dissolve and treat the lignin has become of major interest lately. Liquid salts at room temperature, ionic liquids have unique physicochemical properties as compared to conventional solvents, due to the interactions they can establish a...
Source: Journal of Molecular Liquids - February 14, 2020 Category: Molecular Biology Source Type: research

Nucleation behavior of ethyl vanillin: Balance between chemical potential difference and saturation temperature
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Jing Yang, Shijie Xu, Jingkang Wang, Junbo GongAbstractThe experimental metastable zone widths (MSZWs) of ethyl vanillin (EVA) in ethanol, n-propanol, and n-butanol were measured by the polythermal method to describe the nucleation behavior of its unseeded cooling crystallization. In the framework of the classical nucleation theory (CNT), the effects of saturation temperature T0 and cooling rate R on MSZWs were mainly investigated by employing the modified Sangwal's theory to derive the pre-exponential factor A and the interfacial ener...
Source: Journal of Molecular Liquids - February 14, 2020 Category: Molecular Biology Source Type: research

Effects of selenium atom on the solution properties of N-alkyl-N-methylpyrrolidinium bromide
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Shuang Guo, Shuai He, Pingping Lu, Yongmin ZhangAbstractSelenium-containing surfactants have recently attracted considerable interest, but the influences of a selenium (Se) atom and its site on the solution properties are still a challenge. Herein, we systematically studied the micellization behavior and foam/emulsion properties of ionic liquid surfactants (CmSeCnMPB, m = 14,12,10, m + n = 16, MPB = N-methylpyrrolidinium bromide) bearing a Se atom at different sites of the hydrophobic tail, and c...
Source: Journal of Molecular Liquids - February 14, 2020 Category: Molecular Biology Source Type: research

Nano-assembled oligosilane–pyrazoline structures and their optical properties
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Andreea L. Chibac-Scutaru, Corneliu Cojocaru, Adina Coroabă, Gheorghe Roman, Gabriela Săcărescu, Mihaela Simionescu, Liviu SăcărescuAbstractSpecific interactions between low molecular weight poly[diphenylsilane-co-methyl(H)silane] and 1,3-diphenyl-5-{4-[(4-vinylbenzyl)oxy]phenyl}-4,5-dihydropyrazole in solution have been investigated. Thus, a concentrated polysilane solution containing low amounts of pyrazoline was irradiated with UV light using predetermined conditions to produce a photo-induced fragmentation of the polysilane ba...
Source: Journal of Molecular Liquids - February 14, 2020 Category: Molecular Biology Source Type: research

Kinetics and optimization of microwave-assisted lignin fractionation with Protic low transition temperature mixture of Sesamum indicum straw for enhanced bioethanol production
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Harish Babu Balaraman, Senthil Kumar RathnasamyAbstractSix novel low transition temperature mixtures were synthesized as two groups of ternary protic (tpLTTM) and binary amphiphilic (aLTTM) mixtures. The thermophysical assessment of these LTTMs was evaluated as a function of temperature. Sustainable delignification for sesame straw and Hansen solubility using kraft lignin was determined as a function of relative energy difference (RED). CLG exhibited lowest RED (0.86) implying elevated lignin affinity (63.2%). Pretreatment kinetics and...
Source: Journal of Molecular Liquids - February 14, 2020 Category: Molecular Biology Source Type: research

Particle size effect in different base fluids on the thermal conductivity of fatty acid coated magnetite nanofluids
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Arun Dadwal, P.A. JoyAbstractThe effect of particle size on the thermal conductivity of nanofluids is studied by dispersing myristic acid coated magnetite (Fe3O4) nanoparticles in two different base fluids; toluene and kerosene. Magnetite nanoparticles of three different sizes 4, 7 and 10 nm dispersed in toluene and kerosene showed a linear increase in the thermal conductivity with increasing concentration of the nanoparticles, above a critical concentration. The critical concentration below which the thermal conductivity remained...
Source: Journal of Molecular Liquids - February 14, 2020 Category: Molecular Biology Source Type: research

Corrigendum to “Multiwalled carbon nanotube–polyurethane (MWCNT/PU) composite adsorbent for safranin T and Pb(II) removal from aqueous solution: Batch and fixed-bed studies” [J. Mol. Liq. 212 (2015) 467–479]
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Tabrez A. Khan, Momina Nazir, Equbal A. Khan, Ufana Riaz (Source: Journal of Molecular Liquids)
Source: Journal of Molecular Liquids - February 14, 2020 Category: Molecular Biology Source Type: research

Solubility of cefixime in aqueous mixtures of deep eutectic solvents from experimental study and modeling
In this study, the solubility of cefixime is studied in three aqueous solutions of DES, including choline chloride+malonic acid, choline chloride+urea, and choline chloride+glucose. The experiments are conducted in the temperature range of 293.15 K to 333.15 K, pressure of 0.1 MPa and different compositions of the DESs. The results show that adding DES to water increases the solubility of cefixime significantly. For instance, adding 6% (mol/mol) of choline chloride+malonic acid to water increases the cefixime solubility by more than 17 times. The DESs of choline chloride+malonic acid and choline chloride+ure...
Source: Journal of Molecular Liquids - February 13, 2020 Category: Molecular Biology Source Type: research

Corrigendum to “Bovine serum albumin: An efficient biomacromolecule nanocarrier for improving the therapeutic efficacy of chrysin”[J. Mol. Liq. 271 (2018) 639–646]
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Hamed Nosrati, Akram Rakhshbahar, Marziyeh Salehiabar, Saeed Afroogh, Hamidreza Kheiri Manjili, Hossein Danafar, Soodabeh Davaran (Source: Journal of Molecular Liquids)
Source: Journal of Molecular Liquids - February 11, 2020 Category: Molecular Biology Source Type: research

Optical studies of acefylline piperazine, chlorpheniramine maleate, thiamine hydrochloride in aqueous, aqueous methanol and aqueous ethylene glycol systems
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Summyia Masood, Zainab Khan, Maria Ashfaq, Sameera Razi KhanAbstractRefractive index, FTIR and Uv–vis absorption study of acefylline piperazine, chlorpheniramine maleate, thiamine hydrochloride was done to investigate the solute-solvent interactions. The interaction of drugs (AP, CPM, TAD) studied in aqueous, aqueous methanol and aqueous ethylene glycol systems at 303 K. Specific refraction, Molar refraction and polarizability of drugs in aqueous and aqueous alcoholic systems was calculated by using Lorentz-Lorentz equation....
Source: Journal of Molecular Liquids - February 11, 2020 Category: Molecular Biology Source Type: research

Physicochemical characterization of novel 3-carboxymethyl-bile salts, as permeability and solubility enhancers
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Mihalj Poša, Srđan Bjedov, Vesna Tepavčević, Mira Mikulić, Marija SakačAbstractNew bile acid derivatives are synthesized: 3-(carboxymethyl)-5β-chol-3-ene-7α,12α,24-triol (ND-1) and 3α-(carboxymethyl)-5β-cholan-7α,12α,24-triol (ND-2). The derivative ND-1 has more hydrophobic convex surface than deoxycholic acid (D), but its partition coefficient in 1-octanol-aqueous phase is lower than one of ursodeoxycholic acid (UD), which means that ND-1 has smaller total hydrophobic surface in comp...
Source: Journal of Molecular Liquids - February 11, 2020 Category: Molecular Biology Source Type: research

Effect of magnetic nanoparticles and silver-loaded magnetic nanoparticles on advanced wastewater treatment and disinfection
ConclusionBased on the findings, MNPs and Ag-MNPs are promising in the advanced wastewater treatment and disinfection. (Source: Journal of Molecular Liquids)
Source: Journal of Molecular Liquids - February 11, 2020 Category: Molecular Biology Source Type: research

Hydrogen bonding and the design of twist-bend nematogens
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Rebecca Walker, Damian Pociecha, Catriona A. Crawford, John M.D. Storey, Ewa Gorecka, Corrie T. ImrieAbstractThe phase properties of equimolar mixtures consisting of a hydrogen bond donor, a 4-alkoxybenzoic acid (nOBA), and one of two different stilbazole-based hydrogen bond acceptors, either 4-[(E)-2-(4-{[6-(4′-methoxy[1,1′-biphenyl]-4-yl)hexyl]oxy}phenyl)-ethenyl]-pyridine (1OB6OS) or 4-[(E)-4′-(6-{4-[(E)-2-(pyridin-4-yl)ethenyl]phenoxy}hexyl)-[1,1′-biphenyl]-4-carbonitrile (CB6OS) are reported. Neither hydrog...
Source: Journal of Molecular Liquids - February 10, 2020 Category: Molecular Biology Source Type: research

Preparation of composite hydrogel (PCG) and its adsorption performance for uranium(VI)
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Wei Lu, Zhongran Dai, Le Li, Jinquan Liu, Shengping Wang, Huixian Yang, Chen Cao, Ling Liu, Tuo Chen, Bingyu Zhu, Lin Sun, Lei Chen, Huiqin Li, Peng ZhangAbstractIn this work, a novel composite hydrogel (PCG) was constructed by mixing amidoxime polyacrylonitrile, chitosan and graphene oxide. The structure characterization of PCG was successfully investigated by FTIR, SEM. The effects of the pH, initial concentration of metal ion and contact time were conducted by a batch of experiments. PCG showed higher adsorption selectivity for U(VI...
Source: Journal of Molecular Liquids - February 10, 2020 Category: Molecular Biology Source Type: research

Volumetric, acoustic and infrared spectroscopic study of amino acids in aqueous solutions of pyrrolidinium based ionic liquid, 1–butyl–1–methyl pyrrolidinium bromide
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Harsh Kumar, Gurpreet Singh, Ramesh Kataria, Suresh Kumar SharmaAbstractThe effect of ionic liquid, 1–butyl–1–methyl pyrrolidinium bromide [C4C1Pyrr]Br on the thermodynamic properties of glycine, L–alanine and L–valine in aqueous solution was studied at the temperature range of 288.15–308.15 K and experimental pressure of p = 0.1 MPa by density, ultrasonic speed and FTIR spectroscopic techniques. Apparent molar volumes, standard partial molar volumes, standard partial molar volume...
Source: Journal of Molecular Liquids - February 9, 2020 Category: Molecular Biology Source Type: research

Electric field assisted desalination of water using B- and N-doped-graphene sheets: A non-equilibrium molecular dynamics study
Publication date: 15 March 2020Source: Journal of Molecular Liquids, Volume 302Author(s): Maryam Kamal Kandezi, Muhammad Shadman Lakmehsari, Chérif F. MattaAbstractThe 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 separat...
Source: Journal of Molecular Liquids - February 8, 2020 Category: Molecular Biology Source Type: research

Plasma treatment as an effective tool for crosslinking of electrospun fibers
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Kristof Molnar, Benjamin Jozsa, Dora Barczikai, Eniko Krisch, Judit E. Puskas, Angela Jedlovszky-HajduAbstractElectrospinning is a versatile method for the preparation of polymer fiber networks. From the medical application point of view, the stability of the fibrous structure in water is crucial. The aim of this research was to explore the possibility to induce crosslinking by treatment with non-equilibrium low pressure plasma to give structural stability to fibrous meshes. Low pressure plasma treatment was studied to induce crosslink...
Source: Journal of Molecular Liquids - February 8, 2020 Category: Molecular Biology Source Type: research

Surface activity, self-aggregation and antimicrobial activity of catanionic mixtures of surface active imidazolium- or pyridinium-based ionic liquids and sodium bis(2-ethylhexyl) sulfosuccionate
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): M. Teresa Garcia, Isabel Ribosa, Juan José González, Francesc ComellesAbstractThe surface activity and spontaneous formation of vesicles in aqueous solution of catanionic mixtures composed of different surface active ionic liquids (SAILs), methylimidazolium- or pyridinium-based, non-functionalized or bearing an ester or amide group in the alkyl chain, and the anionic surfactant sodium bis(2-ethyl-1-hexyl) sulfosuccinate (Na-AOT) have been studied. Furthermore, the antimicrobial activity of these catanionic mixtures agains...
Source: Journal of Molecular Liquids - February 8, 2020 Category: Molecular Biology Source Type: research

Role of brine composition on rock surface energy and its implications for subcritical crack growth in calcite
In this study, we developed a physicochemical model to relate fluid-calcite interaction in particular surface potential to surface energy in light of capacitance theory. To test the model, we calculated calcite surface chemical species and surface potential as a function of pH, ion type and fluid salinity using surface complexation modeling. Moreover, we compared the predicted surface energy with Bergsaker et al.'s experimental measurements.Our results confirm that fluid chemistry would affect calcite surface species distribution and surface energy. At high acidic condition, lowering salinity increases surface potential of...
Source: Journal of Molecular Liquids - February 8, 2020 Category: Molecular Biology Source Type: research

Gelation behavior, drug solubilization capacity and release kinetics of poloxamer 407 aqueous solutions: The combined effect of copolymer, cosolvent and hydrophobic drug
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Ljiljana Djekic, Bojan Čalija, Đorđe MedarevićAbstractThe study elucidated the combined effect of the formulation parameters (the relative contents of the copolymer (poloxamer 407 (P407)), the cosolvent (isopropyl alcohol), and the hydrophobic drug (ibuprofen)) on gelation, applicative properties, drug solubilization capacity and release kinetics of the P407 aqueous solutions under the common conditions of storage and topical administration. The presence of ibuprofen at a therapeutic concentration of 5% enhanced the increase in mic...
Source: Journal of Molecular Liquids - February 8, 2020 Category: Molecular Biology Source Type: research

Enhanced the protection capacity of poly(o-toluidine) by synergism with zinc or lanthanum additives at C-steel/HCl interface: A combined DFT, molecular dynamic simulations and experimental methods
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Hany M. Abd El-Lateef, Ahmed O. AlnajjarAbstractIn this paper, poly(o-toluidine) (POT) is a prepared by situ chemical oxidative polymerization method. The structural configuration of the as-prepared POT is confirmed by Fourier-transform infrared spectroscopy (FT-IR), UV–vis spectroscopy, X-Ray Diffraction (XRD), Transmission electron microscopy (TEM), Field emission scanning electron microscope (FE-SEM) analyses. The inhibition action of POT alone and in the presence of Zn2+ or La3+ additives at C-steel/1.0 M HCl solution su...
Source: Journal of Molecular Liquids - February 8, 2020 Category: Molecular Biology Source Type: research

Gelation properties of various long chain amidoamines: Prediction of solvent gelation via machine learning using Hansen solubility parameters
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Frederic Delbecq, Guillaume Adenier, Yuki Ogue, Takeshi KawaiAbstractFour new amphiphilic long chain amidoamine derivatives displaying different structure variations are synthesized and tested in 27 liquids and compared to the study of two similar molecules already reported in the literature. In many cases, these compounds can act as low molecular weight gelators to form a three-dimensional network in organic liquids or water, which can be confirmed by FE-SEM observations and rheology measurements. For each sample, XRD diffraction of t...
Source: Journal of Molecular Liquids - February 8, 2020 Category: Molecular Biology Source Type: research

Aggregate formation in fluids with bounded repulsive core and competing interactions
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Gianpietro Malescio, Francesco SciortinoAbstractSoft matter systems often exhibit an intriguing morphology, related to the formation of intermediate range order structures. A rationale proposed for this behavior is the presence of competing short-range attraction and long-range repulsion. On the basis that effective interactions among the centers of mass of soft macromolecules often result in a finite short-range repulsion, we here consider a model fluid in which competing interactions supplement a repulsive core that, at difference fr...
Source: Journal of Molecular Liquids - February 7, 2020 Category: Molecular Biology Source Type: research

Intermolecular interactions of cis-3-hexen-1-ol or 1-hexanol with n-hexane: Thermodynamic study, FT-IR analysis and quantum chemical calculations
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Milana M. Zarić, Ivona R. Radović, Mirjana Lj KijevčaninAbstractThermodynamic properties (density, viscosity, refractive index and speed of sound) of pure substances cis-3-hexen-1-ol, 1-hexanol and n-hexane and their binary systems cis-3-hexen-1-ol + n-hexane and 1-hexanol + n-hexane were measured. All measurements are reported in the range (288.15 to 318.15) K at seven temperatures and at atmospheric pressure. Excess molar volume (VE), viscosity deviation (Δη), refractive index deviation (ΔnD) and speed of s...
Source: Journal of Molecular Liquids - February 7, 2020 Category: Molecular Biology Source Type: research

Molecular interactions of L-Histidine in aqueous ionic liquid [C4mim][BF4] solution at different temperatures: Volumetric, acoustic and viscometric approach
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Samriti Sharma, Manjeet Singh, Shubham Sharma, Jeetinder Singh, Amit K. Sharma, Meena SharmaAbstractExperimentally measured density (ρ), viscosity (η) and speed of sound (u) for L-Histidine in aqueous ionic liquid 1-butyl-3-methylimidazolium tetrafluoroborate ([C4mim][BF4]) solutions at different temperatures ranging (293.15–318.15) K has been used to determine various volumetric, viscometric and compressibility parameters, i.e. apparent molar properties (VΦ, KΦ, s), limiting apparent molar properties (VoΦ, Ko...
Source: Journal of Molecular Liquids - February 7, 2020 Category: Molecular Biology Source Type: research

Application of surface active amino acid ionic liquids as phase-transfer catalyst
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Emil Szepiński, Patrycja Smolarek, Maria J. Milewska, Justyna ŁuczakAbstractFive structurally related morpholinium derived ionic liquids containing N-acetyl-glycinate anion were synthesized and their thermal stability, surface properties and activity as phase transfer catalysts investigated. The thermal properties were studied by differential scanning calorimetry, while the adsorption at the air/water interface and micellization behavior was analyzed by surface tension measurements, conductometry and isothermal titration calorimetry....
Source: Journal of Molecular Liquids - February 7, 2020 Category: Molecular Biology Source Type: research

Design, synthesis, characterization, and catalytic properties of g-C3N4-SO3H as an efficient nanosheet ionic liquid for one-pot synthesis of pyrazolo[3,4-b]pyridines and bis(indolyl)methanes
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Hojat Veisi, Pourya Mohammadi, Turan OzturkAbstractA novel sulfonic-functionalized ionic liquid, C3N4 (C3N4-SO3H (IL)), was prepared and its structure was characterized using FTIR, TEM, XRD, CHNS elemental analysis and FESEM-EDX mapping. Catalytic activity of the liquid was studied for the syntheses of pyrazolo[3,4-b]pyridine and bis(indolyl)methane derivatives under moderate conditions. The catalyst was demonstrated to be reused at least 5 runs without considerable decrease in its activity. Some of the important advantages of the meth...
Source: Journal of Molecular Liquids - February 7, 2020 Category: Molecular Biology Source Type: research

Skillfully tuning 1-hydroxy-9H-fluoren-9-one forward-backward ESIPT processes by introducing electron-withdrawing groups: A theoretical exploration
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Bifa Cao, Jianhui Han, Qiao Zhou, Chaofan Sun, You Li, Bo Li, Hang Yin, Ying ShiAbstractJudiciously tuning the forward-backward excited state intramolecular proton transfer (ESIPT) barriers can effectively influence the generation of white light. Harnessing the 1-hydroxy-9H-fluoren-9-one (HHF) ESIPT characteristics as the prototype, two electron-withdrawing substituents (nitro group and formyl group) were introduced. The influence of electron-withdrawing group on the energy barrier of the forward-backward ESIPT processes has been studi...
Source: Journal of Molecular Liquids - February 7, 2020 Category: Molecular Biology Source Type: research

Corrigendum to “Effect of temperature on the rheological behavior of a new aqueous liquid crystal bio-lubricant” [J. Mol. Liq. 301 (2020) 112406]
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): María-Dolores Avilés, Vinh Duy Cao, Cristian Sánchez, Joaquín Arias-Pardilla, Francisco-José Carrión-Vilches, José Sanes, Anna-Lena Kjøniksen, María-Dolores Bermúdez, Ramón Pamies (Source: Journal of Molecular Liquids)
Source: Journal of Molecular Liquids - February 7, 2020 Category: Molecular Biology Source Type: research

Cheap and biodegradable amino acid-based deep eutectic solvents for radioactive iodine capture via halogen bonds
Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Yu Chen, Honglian Liang, Xinbo Qin, Yi Liu, Shuang Tian, Yuanyuan Yang, Shujun WangAbstractEntrapment of hazardous radioactive iodine has attracted much attention due to the release of radioactive iodine during the application of nuclear energy, such as nuclear waste disposal and nuclear disaster. Deep eutectic solvents (DESs) are deemed as green solvents, designable solvents and solvents of the 21st century. Amino acids are cheap, highly biocompatible and highly biodegradable. Here, we for the first time develop amino acid-based DESs ...
Source: Journal of Molecular Liquids - February 7, 2020 Category: Molecular Biology Source Type: research

Ternary complex formation of the copper (II)-2,2′-Bipyridine system with some amino acids
Publication date: 15 March 2020Source: Journal of Molecular Liquids, Volume 302Author(s): Daniel Raydan, Idelys J. Rivas-Lacre, Vito Lubes, Vanessa Landaeta, Lino HernándezAbstractIn this work we present a stability and speciation study for the formation of binary and ternary metal complexes obtained from the interaction of Cu(II), 2,2’-Bipyridine and the Amino acids: Glycine (HGly), Proline (HPro), α-Alanine (Hα-Ala), β-Alanine (Hβ-Ala), Leucine (HLeu), Isoleucine (HIso), Valine (HVal), Methionine (HMet), Aspartic acid (H2Asp), Glutamic acid (H2Glu), Serine (HSer), Threonine (HThr), Hist...
Source: Journal of Molecular Liquids - February 7, 2020 Category: Molecular Biology Source Type: research

Role of the cation on the liquid extraction of levulinic acid from water using NTf2-based ionic liquids: Experimental data and computational analysis
Publication date: 15 March 2020Source: Journal of Molecular Liquids, Volume 302Author(s): Lorena Villar, Begoña González, Ismael Díaz, Ángeles Domínguez, Emilio J. GonzálezAbstractLevulinic 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 ...
Source: Journal of Molecular Liquids - February 7, 2020 Category: Molecular Biology Source Type: research

Hydrogen-bond facilitated intramolecular proton transfer in excited state and fluorescence quenching mechanism of flavonoid compounds in aqueous solution
Publication date: 15 March 2020Source: Journal of Molecular Liquids, Volume 302Author(s): Yingqian Zhong, Yan Chen, Xia Feng, Yan Sun, Shen Cui, Xiaozeng Li, Xiaoning Jin, Guangjiu ZhaoAbstractThe density functional theory (DFT) and time-dependent density functional theory (TDDFT) were performed to investigate the ground state and excited state hydrogen-bonding dynamics of flavonoid in hydrogen donating aqueous solution. We demonstrated that the intermolecular hydrogen bond C=O•••H-O between flavonoid and water molecules is significantly strengthened in the electronically excited-state upon photoexcitation o...
Source: Journal of Molecular Liquids - February 7, 2020 Category: Molecular Biology Source Type: research

Molecular dynamics study of racemic mixtures. II. Temperature dependence of the separation of ibuprofen racemic mixture with β-cyclodextrin in methanol solvent
Publication date: 15 March 2020Source: Journal of Molecular Liquids, Volume 302Author(s): Jiří Škvára, Ivo Nezbeda, Pavel IzákAbstractUsing a realistic united atom interaction model, molecular dynamics simulations were carried out to investigate properties of mixtures of ibuprofen and β-cyclodextrin both in vacuo and in solution with methanol solvent. The property in focus here is the temperature dependence of the intermolecular interaction energy and the distribution of hydrogen bonds in inclusion complexes established by both the (R)- and (S)-forms of ibuprofen with β-cyclodextrin. ...
Source: Journal of Molecular Liquids - February 7, 2020 Category: Molecular Biology Source Type: research

Aggregation and antimicrobial properties of gemini surfactants with mono- and di-(2-hydroxypropyl)ammonium head-groups: Effect of the spacer length and computational studies
Publication date: 15 March 2020Source: Journal of Molecular Liquids, Volume 302Author(s): 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 AutschbachAbstractCationic 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 ...
Source: Journal of Molecular Liquids - February 7, 2020 Category: Molecular Biology Source Type: research

Prediction of thermal conductivities for n-alkanes in liquid and supercritical phase
Publication date: 15 March 2020Source: Journal of Molecular Liquids, Volume 302Author(s): Yu Liu, Xiaoming Zhao, Xiaopo Wang, Alan WuAbstractIn this paper, a new model for thermal conductivity was proposed and applied for predicting thermal conductivities of n-alkanes in compressed liquid and supercritical phase. The new model was based on the modified Enskog theory and the Peng-Robinson Equation of State, with modifications made to improve the predictive accuracy of the former. Moreover, the new model can be utilized over a wide range of temperatures and pressures. The newly derived equation was then used to calculate the...
Source: Journal of Molecular Liquids - February 7, 2020 Category: Molecular Biology Source Type: research

Measurement of critical temperature and critical pressure of tert-butanol and alkane mixtures
Publication date: 15 March 2020Source: Journal of Molecular Liquids, Volume 302Author(s): Xiangyang Liu, Tian Lan, Chengjie Wang, Manh Quang Nguyen, Ying Zhang, Maogang HeAbstractTert-butanol is a good additive for improving gasoline performance, but as two of the most important thermodynamic properties, the critical temperature (Tc) and critical pressure (pc) of tert-butanol and alkane systems have not been studied. In this work, the experimental data of the Tc and pc of five binary systems (tert-butanol + cyclohexane, tert-butanol + n-hexane, tert-butanol + n-heptane, tert-butanol + n-octane, and tert-butanol + n-nonane)...
Source: Journal of Molecular Liquids - February 7, 2020 Category: Molecular Biology Source Type: research

In silico prediction of binding capacity and interaction forces of organic compounds with α- and β-cyclodextrins
Publication date: 15 March 2020Source: Journal of Molecular Liquids, Volume 302Author(s): Peiwen Di, Jianhui Chen, Liping Liu, Weihua Li, Yun Tang, Guixia LiuAbstractAs commonly-used cyclic oligomers, cyclodextrins are usually composed of 6 and 7 glucopyranose units (α-cyclodextrin and β-cyclodextrin). The binding constant is a significant parameter to estimate the association stability of inclusion complexes and evaluate the influence of cyclodextrins on guest compounds. In order to cover the shortage of experimental methods, we intended to predict the binding constants and interaction forces of cyclodextrin in...
Source: Journal of Molecular Liquids - February 7, 2020 Category: Molecular Biology Source Type: research

Thermophysical properties of water ethylene glycol (WEG) mixture-based Fe3O4 nanofluids at low concentration and temperature
Publication date: 15 March 2020Source: Journal of Molecular Liquids, Volume 302Author(s): Alireza Banisharif, Masoud Aghajani, Stephan Van Vaerenbergh, Patrice Estellé, Alimorad RashidiAbstractIn the present work, Fe3O4 nanoparticles produced by the ultrasonic precipitation method and characterized by XRD, SEM, and BET methods are used to produce nanofluids using a mixture of water and ethylene glycol (WEG 50:50) as a base fluid and both sodium dodecyl sulfonate and oleic acid as surfactants. The thermal conductivity, dynamic viscosity and surface tension of these Fe3O4 nanofluids are experimentally evaluated for te...
Source: Journal of Molecular Liquids - February 7, 2020 Category: Molecular Biology Source Type: research

Characterization of [P4444]CF3COO in water by the 1-propanol probing methodology
Publication date: 15 March 2020Source: Journal of Molecular Liquids, Volume 302Author(s): Midori Matsushita, Takeshi Morita, Keiko Nishikawa, Yoshikata KogaAbstractOur 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 possib...
Source: Journal of Molecular Liquids - February 7, 2020 Category: Molecular Biology Source Type: research

Effect of graphene flakes, titanium dioxide and zinc oxide nanoparticles on the birefringence, I–V characteristics and photoluminescence properties of liquid crystal
Publication date: 15 March 2020Source: Journal of Molecular Liquids, Volume 302Author(s): N. Pushpavathi, K.L. Sandhya, S. Krishna PrasadAbstractComparative I–V characteristics and photoluminescence measurements have been made on a liquid crystal system dispersed with different nanomaterials – i). graphene flakes ii) ZnO and iii) TiO2 nanoparticles (NPs). It is observed that dispersion of graphene flakes enhance not only the orientational order but also the current by three order of magnitude higher compare to other two nano-LC composites perhaps owing to the strong π- π interaction between the liquid cry...
Source: Journal of Molecular Liquids - February 5, 2020 Category: Molecular Biology Source Type: research

Prediction of the aqueous solubility of diverse compounds by 2D-QSPR
Publication date: 15 March 2020Source: Journal of Molecular Liquids, Volume 302Author(s): Silvina E. Fioressi, Daniel E. Bacelo, José F. Aranda, Pablo R. DuchowiczAbstractNon conformational QSPR models were built for the aqueous solubility (mol/L) at 25 °C of 5610 structurally heterogeneous compounds, including pesticides, drugs and solvents, among others, with a wide range of aqueous solubility. The experimental database was taken from the WATERNT module for solubility estimation of the EPI Suite program. A large set of 23,723 conformation-independent molecular descriptors was explored to obtain trustworth...
Source: Journal of Molecular Liquids - February 5, 2020 Category: Molecular Biology Source Type: research

New benzothiazole based copper(II) hydrazone Schiff base complexes for selective and environmentally friendly oxidation of benzylic alcohols: The importance of the bimetallic species tuned by the choice of the counterion
Publication date: 15 March 2020Source: Journal of Molecular Liquids, Volume 302Author(s): Aleksandra Bocian, Adam Gorczyński, Damian Marcinkowski, Samanta Witomska, Maciej Kubicki, Paulina Mech, Małgorzata Bogunia, Jakub Brzeski, Mariusz Makowski, Piotr Pawluć, Violetta PatroniakAbstractGreen and sustainable chemistry approaches necessitate an ongoing investigation towards new, environmentally benign and selective catalysts. We have thus prepared a new benzothiazole-scaffolded hydrazone Schiff base ligand L and coordinated it with copper(II) ions leading to five different complexes, the form of which in the solid state ...
Source: Journal of Molecular Liquids - February 5, 2020 Category: Molecular Biology Source Type: research