New crosslinked-porous poly-ammonium microparticles as CO2 adsorbents

A new porous polymeric microparticle, poly[4-vinylbenzyltriethylammonium chloride] (P[VBTEA][Cl]), is prepared from the crosslinking polymerization of 4-vinylbenzyltriethylammonium chloride with N,N-methylenebisacrylamide via inverse suspension polymerization using cyclohexane as continuous phase, Span 80-Tween 80 as dispersant, and PEG600 as porogen. Two other microparticles, P[VBTEA][BF₄] and P[VBTEA][PF₆] are further obtained through ion-exchange. FT-IR, TGA, SEM, and EDS analyzes indicate that these microparticles have good porosity (apparent porosities are 55.0%, 69.7% and 64.3%, respectively), high thermal stability, and large specific surface area, which make them potentially applicable as adsorbent agents. Their CO₂ adsorption–desorption performance is investigated. It is observed that such porous polymeric microparticles present high CO₂ sorption capability; typically, the CO₂ sorption of P[VBTEA][PF₆] is 1.38 wt% at 25 °C and 1 bar. Such porous polymeric microparticles are good candidates for CO₂ adsorption.     

Highly efficient and reversible CO2 capture by tunable anion‐functionalized macro‐porous resins

Anion functionalized strategy has been proposed for the synthesis of macro‐porous resins [IRA‐900][An] through the neutral reaction of the basic resin [IRA‐900][OH] with the corresponding donors. Combining CO₂ adsorption results and FT‐IR, solid‐state ¹³C NMR characterization as well as quantum chemical calculations, chemical adsorption mechanism was verified and tunable capture of CO₂ was realized. Among them, the anion functionalized resin [IRA‐900][Triz] exhibits an extremely high adsorption capacity (4.02 mmol g^?1 at 25°C, 0.15 bar), outperforming many other good adsorbents. Finally, we discuss the thermostability and recycling stability of [IRA‐900][Triz], which shows a great potential in the industrial capture of CO₂. © 2017 American Institute of Chemical Engineers AIChE J, 63: 3008–3015, 2017     

Graphene oxide functionalized by poly(ionic liquid)s for carbon dioxide capture

Poly(ionic liquid)s have been demonstrated as high efficient CO₂ absorbents. In the current study, a kind of poly(ionic liquid)s, Poly[2‐(methacryloyloxy)‐ethyl] trimethylammonium tetrafluoroborate (P[MATMA][BF₄]) was used to functionalize graphene oxide (GO). The hybrid in which P[MATMA][BF₄] was covalently bonded on GO platelets was prepared by a simple method, that is, traditional radical polymerization. The characterizations based on transmission electron microscopy, scanning electron microscope, Fourier transform infrared spectroscopy, Raman spectroscopy, X‐ray diffraction, and X‐ray photoelectron spectroscopy demonstrated the graft of P[MATMA][BF₄] on GO. N₂ adsorption measurements indicated that P[MATMA][BF₄] also greatly increased the specific surface area of GO. Due to the higher specific surface area and the CO₂ affinity of P[MATMA][BF₄], the GO‐P[MATMA][BF₄] hybrid exhibited a much higher CO₂ adsorption capacity compared with GO, GO‐NH₂, and P[MATMA][BF₄]. Their study showed that the combinations of poly(ionic liquid)s and GO could be promising CO₂ absorbents. © 2016 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017 , 134, 44592.     

Effect of ionic liquids on the structural,thermal, and in vitro degradation properties of poly(ε‐caprolactone) synthesized in the presence of Candida antarctica lipase B

The study provides detailed information on the differences in the structural, thermal and degradation properties of poly(ε‐caprolactone) synthesized in two different ionic liquids, 1‐butyl‐3‐methylimidazolium hexafluorophosphate [bmim][PF₆] and 1‐butyl‐3‐methylimidazolium bis(trifluoromethylsulfonyl)imide [bmim][NTf₂], regarding its further usage in the pharmaceutical field. The polymer structure confirms the presence of both linear polymer chains with end‐functional hydroxyl groups allowing covalent coupling of the therapeutic agents, and cyclic macromolecules, both affecting the degree of crystallinity of polymer. The highest macrocyclic content (64%) after 7 days of polymerization at 80 °C was observed for [bmim][NTf₂]. For [bmim][PF₆], the macrocyclic content value was not dependent on the reaction time and remained at a similar level (10–14% at 80 °C). The results of degradation test revealed that hydrolytic degradation of ester bonds is more pronounced for PCLs synthesized in [bmim][NTf₂], due to their lower degree of crystallinity compared with PCLs obtained in [bmim][PF₆]. A high purity, low polydispersity index of the obtained polymers and high yield of the process (ca., 90%) indicate that ionic liquids seem to be promising solvents for the synthesis of biomedical polymers. © 2016 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2016 , 133, 43728.     

Polymeric ionic liquid modified silica for CO2 adsorption and diffusivity

Two types of polymeric ionic liquids (PILs) modified porous silica for CO₂ sorption were synthesized by the polymerization of dialkylphosphate di‐butyl phosphate [VYIM][Bu₂PO₄] and 1‐allyl‐3‐methylimidazolium tetrafluoroborate [AMIM][BF₄] with alkoxyl‐modified silica. The PILs‐modified silica (SiO₂‐P[VYIM][Bu₂PO₄] and SiO₂‐P[AMIM][BF₄]) were evaluated by CO₂ adsorption isotherms at 273 K for investigating the porous structures. The adsorption and desorption behaviors of CO₂ (at 298, 313, and 333 K) and N₂ (at 313 K) up to 0.2 MPa were also investigated using a gravimetric method. In comparison with bare silica, the grafting of PILs on the support surface leads to a loss of microporosity, resulting in a slight decrease in CO₂ sorption capacity. The difference of CO₂ sorption capacity between SiO₂‐P[VYIM][Bu₂PO₄] and SiO₂‐P[AMIM][BF₄] is little, especially under 0.1 MPa. CO₂/N₂ selectivity is however notably improved, and especially [AMIM][BF₄] modified silica shows the best performance. The homogeneous surface diffusion model (HSDM) was used to estimate the diffusivities and good agreement between experimental values and fitting curves was obtained. The diffusion coefficients of CO₂ in the PILs‐modified silica are level with that of bare silica at level of 10⁻⁷−10⁻⁸ m²/s, about two to three orders of magnitude faster than that of reported [BMIM][BF₄]. POLYM. COMPOS., 38:759–766, 2017. © 2015 Society of Plastics Engineers     

Ruthenium‐Catalyzed O‐Allylation of Phenols from Allylic Chlorides via Cationic [Cp*(η3‐allyl)(MeCN)RuX][PF6] Complexes

The [Cp*(MeCN)₃Ru(II)][PF₆] complex is an efficient catalyst precursor for the O‐allylation of phenols with allylic chlorides in the presence of K₂CO₃ under mild conditions. This ruthenium precursor affords branched allyl aryl ethers according to a regioselective reaction, which contrasts with the uncatalyzed nucleophilic substitution from the same substrates. Stable (η³‐allyl)Ru(IV) cationic complexes resulting from the reaction of [Cp*(MeCN)₃Ru][PF₆] with allylic halides were identified as intermediate catalytic species. An X‐ray structure determination of the complex [Cp*(MeCHCHCH₂)(MeCN)RuBr][PF₆] disclosed an (endo‐trans‐MeCHCHCH₂) allylic ligand. The structural information obtained from the study of Cp*(allyl)Ru(IV) complexes indicated that electronic effects at the coordinated allylic ligand likely account for the better regioselectivity obtained from cinnamyl chloride as compared to aliphatic allylic chlorides.     

Fast responsive poly(acrylic acid‐co‐N‐isopropyl acrylamide) hydrogels based on new crosslinker

Novel dual temperature‐ and pH‐sensitive poly(acrylic acid‐co‐N‐isopropylacrylamide), AA/NIPAAm, hydrogels were successfully prepared by chemical crosslinking with crosslinkers. Copolymers of AA/NIPAAm were crosslinked in the presence of different mol % of N,N‐methylene bisacrylamide (MBA) and melamine triacrylamide (MAAm) as crosslinkers by bulk radical polymerization. The resultant xerogels were characterized by extracting the soluble fractions and measuring the equilibrium water content. Lower critical solution transition temperatures (LCST) were measured by DSC. The properties of crosslinked AA/NIPAAm series are evaluated in terms of compositional drift of polymerization, heterogeneous crosslinking, and chemical structure of the relevant components. Soluble fractions of the crosslinked networks were reduced by varying the MAAm and MBA concentrations. The influence of environmental conditions such as temperature and pH on the swelling behavior of these polymeric gels was investigated. The swelling behaviors of the resulting gels show pH sensitivity. The prepared MAAm type AA/NIPAAm hydrogels exhibited a more rapid deswelling rate than MBA type AA/NIPAAm hydrogels in ultra pure water in response to abrupt changes from 20°C to 50°C. The results of this study provide valuable information regarding the development of dual stimuli‐sensitive hydrogels with fast responsiveness. © 2008 Wiley Periodicals, Inc. J Appl Polym Sci, 2009     

Improved activity and stability of pseudomonas capaci lipase in a novel biocompatible ionic liquid, 1‐isobutyl‐3‐methylimidazolium hexafluorophosphate

BACKGROUND: Enzymes may exhibit enhanced activity, stability and selectivity in ionic liquids, depending on the properties of the liquid. The physical–chemical properties of ionic liquids, however, may be modified by altering the anion or cation in the ionic liquid. This feature is a key factor for realizing successful reactions. In this work, a new ionic liquid, 1‐isobutyl‐3‐methylimidazolium hexafluorophosphate (abbreviated as [i‐C₄mim][PF₆]), was synthesized and investigated as a novel medium for the transesterification reaction of 2‐phenylethanol with vinyl acetate catalyzed by pseudomonas capaci lipase. As contrasts, the reaction was also carried out in two reference solvents; the isomeric ionic liquid [i‐C₄mim][PF₆], 1‐butyl‐3‐methylimidazolium hexafluorophosphate (abbreviated as [C₄mim][PF₆]), and hexanes. RESULTS: As reaction medium, [i‐C₄mim][PF₆] was best among the three solvents. The initial reaction rate, the equilibrium conversion of 2‐phenylethanol and the half‐lifetime of the lipase in [i‐C₄mim][PF₆] medium were about 1.5, 1.2 and 3‐fold that obtained in [C₄mim][PF₆] medium, respectively. The lipase in [i‐C₄mim][PF₆] medium was recycled 10 times without substantial diminution in activity. CONCLUSION: The ionic liquid [i‐C₄mim][PF₆] has good biocompatibility, and can be used widely as green media in various biocatalysis reactions to improve the activity and stability of enzymes. Besides hydrophobicity and nucleophilicity, the spatial configuration of ionic liquids is also considered a key factor effecting the behaviour of the enzyme in ionic liquids. Copyright © 2008 Society of Chemical Industry     

Enhanced gravimetric CO2 capacity and viscosity for ionic liquids with cyanopyrrolide anion

Ionic Liquids (ILs) are considered as alternative solvents for the separation of CO₂ from flue gas due mainly to their CO₂ affinity and thermal stability. The cation architecture in a matrix of ammonium and mostly phosphonium‐based ILs with 2‐cyanopyrrolide as the anion to evaluate its impact on gravimetric CO₂ absorption capacity, viscosity, and thermal stability and the three fundamental properties vital for application realization are systematically investigated. Among the investigated ILs, [P2,2,2,8][2‐CNpyr] demonstrated the lowest viscosity, 95 cP at 40°C, and highest CO₂ uptake, 114 mg CO₂ per g IL at 40°C. Combined effects of asymmetry and the optimized chain lengths also resulted in improved thermal stability for [P2,2,2,8][2‐CNpyr], with a mass loss rate of 1.35 × 10^?6 g h^?1 (0.0067 mass % h^?1) at 80°C. © 2015 American Institute of Chemical Engineers AIChE J, 61: 2280–2285, 2015     

Negative effect of [bmim][PF6] on the catalytic activity of alcohol dehydrogenase: mechanism and prevention

BACKGROUND: [bmim][PF₆] is a hydrophobic ionic liquid which could be considered as an environmentally friendly solvent for biocatalysis. In pure [bmim][PF₆], however, alcohol dehydrogenase from yeast (YADH) has no catalytic activity. The aim of the present work was (1) to quantitatively study the negative effect of [bmim][PF₆] on the catalytic activity of YADH and the related mechanism and (2) to made an attempt to lessen the negative effect of [bmim][PF₆] on YADH by microemulsifying [bmim][PF₆]. RESULTS: The activity of YADH in the homogeneous solution formed by H₂O, CH₃CH₂OH and [bmim][PF₆] decreased rapidly with the increase of the molar fraction of [bmim][PF₆]. The inhibitory effect of [bmim][PF₆] on YADH was probably caused by the competition of the imidazole group of [bmim][PF₆] with the coenzyme NAD⁺ for the binding sites on YADH. In a water‐in‐[bmim][PF₆] microemulsion, YADH was catalytically active due to the formation of the interfacial membrane of the nonionic surfactant TritonX‐100, which separated YADH from [bmim][PF₆] and avoided the direct inactivation of [bmim][PF₆] on YADH. Under optimal conditions, the activity of YADH was as high as 51 µmol L^?1 min^?1. CONCLUSION: [bmim][PF₆] was an inhibitor of YADH and its negative effect on YADH could be lessened by its microemulsification. Copyright © 2008 Society of Chemical Industry     

Enhanced stability of <Emphasis Type="Italic">Candida antarctica</Emphasis> lipase B in ionic liquids

The activity and stability of lipase from Candida antarctica were investigated in the kinetic resolution of (R,S)-1-phenylethanol with vinyl acetate using ionic liquids (ILs) as reaction media. Among ILs tested, the highest activity of lipase was observed in [Edmim][Tf₂N]. In hydrophobic ILs such as [Edmim][Tf₂N], [Emim][Tf₂N] and [Pmim] [PF₆], lipase could retain its activity after 5 times reuse, while the activity of lipase in hydrophilic ILs and organic solvents was drastically decreased. The activities of lipase in [Edmim][Tf₂N], [Emim][Tf₂N] and [Pmim][PF₆] were also well maintained after 1 day incubation at 80 °C. The lipase suspended in [Edmim][Tf₂N] could be successfully reused 6 times without loss of activity.     

Grafting of N,N′‐methylenebisacrylamide onto cellulose using Co(III)‐acetylacetonate complex in aqueous medium

The grafting of N,N′‐methylenebisacrylamide (N,N′‐MBA) onto cellulose is carried out using the cobaltacetylacetonate complex (Co(acac)₃) under nitrogen atmosphere at 40°C. The rate of graft copolymerization has been studied as a function of [N,N′‐MBA], [Co(acac)₃], and temperature. The activation energy of grafting is found to be 156.0 k J mol⁻¹ within the temperature range of 30–60°C. The effect of perchloric acid, methanol, and surfactants on graft yield has also been studied and results are suitably explained. The higher efficiency of the metal chelate in initiation of graft copolymerization has been assumed due to the coordination of the π electrons of the N,N′‐MBA with the metal chelate, which facilitated the formation of the radicals through homolytic cleavage of metal–oxygen bond of the cobalt acetylacetonate complex. On the basis of the results, a suitable kinetic scheme for graft copolymerization is presented and rate expression is derived. © 2000 John Wiley & Sons, Inc. J Appl Polym Sci 76: 906–912, 2000     

CO2 Adsorption capacity of activated N‐doping porous carbons prepared from graphite nanofibers/polypyrrole

In this study, N‐doping porous carbons (NPCs) with a 3D aperiodic hierarchical and layered structure were prepared by the sodium hydride (NaOH) activation of graphite nanofibers (GNFs)/polypyrrole (PPY) composites. The effects of the N groups and structural features on the CO₂ adsorption capacity of NPCs were investigated by N₂ full isotherms, XRD, SEM, and TEM. The CO₂ adsorption capacity was measured by the CO₂ isothermal adsorption at 25°C and 1 atm. It was found that GNFs served as a substrate and layered graphitic carbons were formed by the thermal annealing of PPY. The content of N groups and textural properties of NPCs were enhanced with increasing activation temperature, resulting in improved CO₂ adsorption capacity. The CO₂ adsorption isotherms showed that GPK‐600 exhibited the best CO₂ adsorption capacity of 88.8 mg/g when the activation temperature was 600°C. The result indicates that the pore size and its distribution of NPCs lead to feasible contact CO₂, and the presence of high N groups on the NPCs could have resulted in further stabilization of the surface effect. © 2014 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2014 , 131, 40517.     

Preparation of composite membranes via interfacial polyfunctional condensation for gas separation applications

Composite membranes were prepared by interfacial polycondensation of a water-soluble diamine (4,4′;-methylene dianiline [MDA] or ethylene diamine [EDA]) with an organic solvent (hexane)-soluble 1,2,4,5-benzenetetra acyl chloride (BTAC) on top of a porous polysulfone (PSF) support. For both the poly(BTAC-MDA) and poly(BTAC-EDA) composite film systems, the permselectivity of these films increases only slightly with an increasing number of coatings. The poly(BTAC-MDA) composite membranes are treated at 135°C in a nitrogen atmosphere for 4 h, and they have a high selectivity [α^*(CO₂/CH₄) = 20.51] and permeability [P?(CO₂) = 44.12 Barrer]. This is due mainly to the great chain stiffness of the formed polyimide, which has high selectivity. The high permeability is due to a porous polysulfone support. The trend of the permeability for this composite film is P?(CO₂) > P?(O₂) > P?(N₂) > P?(CH₄). In poly(BTAC-EDA) composite membranes, the permeation of different gases decreases in the order of P?(CO₂) > P?(O₂) > P?(CH₄) > P?(N₂). As to the composite films being more permeable to CH₄ than to N₂, this is probably due to the presence of a considerable quantity of aliphatic chains (–CH₂–CH₂–) in the poly(BTAC-EDA) composite film caused by its particularly excellent solubility for methane.     

Synthesis of poly(propylene glycol)‐grafted polyimide precursors and preparation of nanoporous polyimides

A novel approach to prepare a polyimide nanofoam was explored by using a polyimide precursor grafted with a labile poly(propylene glycol) (PPG) oligomer. The PPG‐grafted polyimide precursor, poly((amic acid)‐co‐(amic ester)), was synthesized via partial esterification of poly(amic acid) derived from pyromellitic dianhydride (PMDA) and 4,4′‐oxydianiline (ODA) with bromo‐terminated poly(propylene glycol) in the presence of K₂CO₃ in hexamethylphosphoramide and N‐methylpyrrolidone. The precursor polymer film was spin‐coated onto a glass substrate, then imidized at 200 °C under nitrogen, and subsequently the PPG graft was decomposed by heating the film at 300 °C for 9 h in air, resulting in the PMDA/ODA polyimide nanofoam. The precursor polymers, polyimides and foamed polyimides were characterized by a variety of techniques including ¹H‐NMR spectroscopy, Fourier‐transform infrared (FT‐IR) spectroscopy, differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA). The homogeneously distributed nano‐sized pores of 20–40 nm were observed by transmission electron microscopy (TEM) of the foamed polyimide. Copyright © 2004 Society of Chemical Industry     

CO2 sorption performance by aminosilane functionalized spheres prepared via co‐condensation and post‐synthesis methods

Amine functionalized silica microspheres were synthesised via a modified Stöber reaction for carbon dioxide (CO₂) adsorption. A number of adsorbents were synthesized by co‐condensation and post synthesis immobilization of amines on porous silica spheres. CO₂ adsorption studies were carried out on a fixed bed gas adsorption rig with online mass spectrometry. Amine co‐condensed silica spheres were found to adsorb up to 66 mg CO₂ g^?1 solid in a 0.15 atm CO₂ stream at 35°C. Simple post‐synthesis addition of aminopropyltriethoxysilane to amine co‐condensed silica was found to significantly increase the uptake of CO₂ to 211 mg CO₂ g^?1 under similar conditions, with CO₂ desorption commencing at temperatures as low as 60°C. The optimum temperature for adsorption was found to be 35°C. This work presents a CO₂ adsorbent prepared via a simple synthesis method, with a high CO₂ adsorption capacity and favorable CO₂ adsorption/desorption performance under simulated flue gas conditions. © 2016 American Institute of Chemical Engineers AIChE J, 62: 2825–2832, 2016     

Promoted adsorption of CO2 on amine‐impregnated adsorbents by functionalized ionic liquids

Amine‐impregnated adsorbents are promising alternatives to aqueous amines for CO₂ capture. However, the diffusion‐controlled CO₂ adsorption process is a significant issue associated with them, resulting in the insufficient utilization of amine groups. Herein, we propose the use of functionalized ionic liquids 1‐ethyl‐3‐methylimidazolium acetate ([emim][Ac]) with chemical reactivity to CO₂ and low viscosity as the additive to amine‐impregnated adsorbents. The key is that [emim][Ac] does not show drastic increase in viscosity after reacting with CO₂. Taking the polyethyleneimine (PEI)‐impregnated SBA‐15 as a model system, it is found that the CO₂ capacities of PEI/SBA‐15 composites are improved by 86%, and the active site efficiencies are improved by 270%, after the addition of [emim][Ac]. The addition of [emim][Ac] to PEI/SBA‐15 composites also helps improve the CO₂ adsorption rate and recycling stability of composites. Therefore, [emim][Ac] offers the opportunity to fabricate amine‐impregnated adsorbents with simultaneously improved CO₂ capacities, adsorption kinetics, and recycling stability. © 2018 American Institute of Chemical Engineers AIChE J, 64: 3671–3680, 2018     

Glass‐transition and gas‐transport characteristics of polymer nanocomposites based on crosslinked poly(ethylene oxide)

The glass‐transition and gas‐transport properties of rubbery polymer nanocomposites based on crosslinked poly(ethylene oxide) and metal oxide nanoparticles were studied. Nanocomposite samples were prepared by the UV photopolymerization of poly(ethylene glycol) diacrylate (n ～ 14) in the presence of magnesium oxide or silica nanoparticles. The thermomechanical properties of the composites were investigated with dynamic mechanical and dielectric spectroscopy methods. The inclusion of nanoparticles in the crosslinked poly(ethylene glycol) diacrylate network led to a systematic increase in rubbery modulus and a modest positive offset (～6°C) in the measured glass‐transition temperature for both systems. Bulk density measurements indicated only minimal void volume fraction in the composites, and CO₂ and light gas permeability decreased with particle loading; for example, the CO₂ infinite dilution permeability at 35°C decreased from 106 barrer in the unfilled polymer to 55 barrer in a nanocomposite containing 30 wt % magnesium oxide nanoparticles. The inclusion of toluene diluent in the prepolymerization mixtures produced a limited enhancement in sample permeability, but the sizeable increases in gas transport with particle loading reported for certain other rubbery nanocomposite systems were not realized in the crosslinked poly(ethylene glycol) diacrylate composites. © 2010 Wiley Periodicals, Inc. J Appl Polym Sci, 2010     

Gold-ionic liquid nanofluids with preferably tribological properties and thermal conductivity

Gold/1-butyl-3-methylimidazolium hexafluorophosphate (Au/[Bmim][PF₆]) nanofluids containing different stabilizing agents were fabricated by a facile one-step chemical reduction method, of which the nanofluids stabilized by cetyltrimethylammonium bromide (CTABr) exhibited ultrahighly thermodynamic stability. The transmission electron microscopy, UV-visible absorption, Fourier transform infrared, and X-ray photoelectron characterizations were conducted to reveal the stable mechanism. Then, the tribological properties of these ionic liquid (IL)-based gold nanofluids were first investigated in more detail. In comparison with pure [Bmim][PF₆] and the nanofluids possessing poor stability, the nanofluids with high stability exhibited much better friction-reduction and anti-wear properties. For instance, the friction coefficient and wear volume lubricated by the nanofluid with rather low volumetric concentration (1.02 × 10^-3%) stabilized by CTABr under 800 N are 13.8 and 45.4% lower than that of pure [Bmim][PF₆], confirming that soft Au nanoparticles (Au NPs) also can be excellent additives for high performance lubricants especially under high loads. Moreover, the thermal conductivity (TC) of the stable nanofluids with three volumetric fraction (2.55 × 10^-4, 5.1 × 10^-4, and 1.02 × 10^-3%) was also measured by a transient hot wire method as a function of temperature (33 to 81°C). The results indicate that the TC of the nanofluid (1.02 × 10^-3%) is 13.1% higher than that of [Bmim][PF₆] at 81°C but no obvious variation at 33°C. The conspicuously temperature-dependent and greatly enhanced TC of Au/[Bmim][PF₆] nanofluids stabilized by CTABr could be attributed to micro-convection caused by the Brownian motion of Au NPs. Our results should open new avenues to utilize Au NPs and ILs in tribology and the high-temperature heat transfer field.     

Quantum chemical studies on the simultaneous interaction of thiophene and pyridine with ionic liquid

The simultaneous interaction of thiophene and pyridine with different ionic liquids:1‐butyl‐1‐methylpyrrolidinium tetrafluoroborate([BPYRO][BF₄]),1‐butyl‐1‐methylpyrrolidinium hexafluoro‐phosphate ([BPYRO][PF₆]), 1‐butyl‐4‐methylpyridinium tetrafluoroborate ([BPY][BF₄]), 1‐butyl‐4‐methylpyridinium hexafluorophosphate ([BPY][PF₆]) and 1‐benzyl‐3‐methylimidazolium tetrafluoroborate ([BeMIM][BF₄]) were investigated using quantum chemical calculations. A three‐tier approach comprising of partial charges, interaction energies and sigma profile generation using conductor‐like screening model for real solvents (COSMO‐RS) was chosen to study the systems. A quantitative attempt based on the CH‐π interaction in ionic liquid; thiophene–pyridine complexes gave the interaction energies of ILs in the order: [BPY][BF₄] > [BPYRO][PF₆] > [BeMIM][BF₄] > [BPY][PF₆] > [BPYRO][BF₄]. An inverse relation was observed between the activity coefficient at infinite dilution predicted via COSMO‐RS–based model and interaction energies. The dominance of CH‐π interaction was evident from the sigma profiles of ionic liquid together with thiophene and pyridine. © 2010 American Institute of Chemical Engineers AIChE J, 2011