Abstract  One-dimensional and comprehensive two-dimensional flow modulated gas chromatography with simultaneous flame ionization and mass spectrometric detection were applied for the identification and quantification of benzene, toluene, ethyl benzene and xylenes (BTEX) as well as of all C9-C11 aromatic hydrocarbons in the low-boiling petroleum products gasoline, reformate and fluid catalytic cracking (FCC) samples. GC x GC experiments were performed on two reversed phase polarity column sets namely SLB-IL100 (25 m x 250 mu m i.d. x 0.2 mu m d(f)) + HP-5MS (5 m x 250 mu m i.d. x 0.25 mu m d(f)) and SLB-IL111 (30 m x 250 mu m i.d. x 0.2 mu m d(f))+ HP-5MS (5 m x 250 mu m id. x 0.25 pm d(f)). The one-dimensional GC experiments were carried out on the same ionic liquid columns. The most powerful method is GC x GC on the SLB-111+ HP-5MS column combination. Quantitative analysis of individual aromatic hydrocarbons (C6-C11) present in gasoline, reformate and fluid catalytic cracking (FCC) samples was performed by GC x GC-FID using the internal normalization method. Mass spectra obtained by GC x GC-qMSD were used for identification of the aromatic hydrocarbons in these samples. (C) 2013 Elsevier B.V. All rights reserved.

Abstract  A transition-metal-free synthetic method has been developed for the synthesis of unsymmetrical diaryl chalcogenides (S, Se, and Te) from diaryl dichalcogenides and arenes under oxidative conditions by using potassium persulfate at room temperature. Variously substituted arenes such as anisole, thioanisole, diphenyl ether, phenol, naphthol, di- and trimethoxy benzenes, xylene, mesitylene, N,N-dimethylaniline, bromine-substituted arenes, naphthalene, and diaryl dichalcogenides underwent carbon-chalcogen bond-forming reaction to give unsymmetrical diaryl chalcogenides in trifluoroacetic acid. To understand the mechanistic part of the reaction, a detailed in situ characterization of the intermediates has been carried out by (77)Se NMR spectroscopy by using diphenyl diselenide as the substrate. (77)Se NMR study suggests that electrophilic species ArE(+) is generated by the reaction of diaryl dichalcogenide with persulfate in trifluoroacetic acid. The electrophilic attack of arylchalcogenium ion on the arene may be responsible for the formation of the aryl-chalcogen bond.

Abstract  Naphthalene diimides (NDIs) form emissive ground-state charge-transfer (CT) complexes with various electron rich aromatic solvents like benzene, o-xylene and mesitylene. TD-DFT calculation of the complexes suggests CT interaction and accounts for the observed ground-state changes.

Abstract  The syntheses of silicas with highly ordered cubic Ia3d structure templated by Pluronic P123 (EO20PO70EO20) block copolymer surfactant and sodium dodecyl sulfate (SDS) additive in the presence of swelling agents are demonstrated. It was found that the cubic Ia3d silica forms at 25 °C when a moderate amount of a swelling agent, such as 1,3,5-triisopropylbenzene (TIPB), 1,4-diisopropylbenzene (DIPB), or 1,3,5-triethylbenzene (TEB), is added. However, 1,3,5-trimethylbenzene was not found suitable, suggesting that the success of the synthesis requires a careful selection of a swelling agent. An increase in the relative amount of the swelling agent in a limited range tends to cause an increase in the unit-cell size, while a further unit cell parameter increase can be accomplished with TIPB through a concomitant decrease in the synthesis temperature and increase in the relative amount of the swelling agent. Many of the cubic Ia3d products, including those with the largest attained unit-cell sizes, were highly ordered. When TIPB was used as a swelling agent, the products typically had unusually high mesopore volumes. The latter was largely independent of the ratio of the silica precursor to the Pluronic P123 surfactant for high quality products obtained under particular conditions, which suggests that the cubic Ia3d structure forms at a nearly constant silica-to-surfactant ratio.

Abstract  The search for functional supramolecular aggregations with different structure has attracted interest of chemists because they have the potential in industrial and technological application. Hydrophobic interaction has great influence on the formation of these aggregations, such as hexagonal liquid crystals, wormlike micelles, hydrogels, etc. So a systematical investigation was done to investigate the influence of alkyl chain length of surfactants on the aggregation behavior in water. The aggregation behavior of 1-hexadecyl-3-alkyl imidazolium bromide and water has been systematically investigated. These ionic liquid surfactants are denoted as C16-Cn (n = 2, 3, 4, 6, 8, 9, 10, 12, 14, 16). The rheological behavior and microstructure were characterized via a combination of rheology, cryo-etch scanning electron microscopy, polarization optical microscopy, and X-ray crystallography. The alkyl chain has great influence on the formation of surfactant aggregates in water at the molecular level. With increasing alkyl chain length, different aggregates, such as hexagonal liquid crystals, wormlike micelles, and hydrogels can be fabricated: C16-C2 aqueous solution only forms hexagonal liquid crystal; C16-C3 aqueous solution forms wormlike micelle and hexagonal liquid crystal; C16-C4, C16-C6 and C16-C8 aqueous solutions only form wormlike micelle; C16-C9 aqueous solution experiences a transition between wormlike micelle and hydrogel; C16-C10, C16-C12, C16-C14 and C16-C16 only form hydrogel. The mechanism of the transition of different aggregation with increasing alkyl chain length was also proposed.

Abstract  Dynamic kinetic resolution of phthalides through asymmetric transfer hydrogenation for the construction of 3-(2-hydroxy-2-arylethyl)isobenzofuran-1(3H)-one with 1,3-distereocenters has been developed. This procedure is carried out under a mild condition at 40 °C catalyzed with RuCl[(S,S)-TsDPEN](mesitylene) using HCOOH/Et3N (5:2) as a hydrogen source. A variety of phthalides are smoothly transferred to provide optically pure phthalides with high yields, excellent enantioselectivities, and acceptable diastereomeric ratios.

Abstract  The polymerization of 3-hexylthiophene with FeCl3 was carried out in aromatic solvents. The incorporation of aromatic solvent molecules such as benzene, toluene, xylene, and mesitylene into the resultant polymer main chain was clarified by H-1 NMR and matrix-assisted laser desorption/ionization mass spectrometry for the first time. More amount of benzene (12 mol%) was incorporated into the resultant polymer, compared with toluene, xylene, and mesitylene. The polymeric product prepared in benzene at 23 degrees C afforded an electrical conductivity (0.3 S cm(-1)) much better than that of the polymer prepared in toluene (0.05 S cm(-1)).

Abstract  Exposure of complex [(eta-C4Me4)Co(eta-C6H6)](+) (2a) to visible light in the presence of benzene or cycloheptatriene derivatives in CH2Cl2 led to the cations [(eta-C4Me4)Co(arene)](+) (2b-h; arene is toluene (b), m-xylene (c), p-xylene (d), mesitylene (e), durene (f), phenol (g), anisole (h)) and [(eta-C4Me4)Co(eta(6)-C7H8)](+) (4) as a result of the arene exchange. Cation 2e was also obtained upon reflux of compound 2a and mesitylene in the presence of a catalytic amount of acetonitrile. The process of the thermal exchange of arene in complex 2a was analyzed using the DFT calculations. The reaction of acetonitrile derivative [(eta-C4Me4)Co(MeCN)(3)](+) (3) with sterically hindered hexamethylbenzene, as well as indene and indole allowed us to synthesize cations [(eta-C4Me4)Co(eta-C6Me6)](+) (2i), [(eta-C4Me4)Co(eta(6)-indene)](+) (5), and [(eta-C4Me4)Co(eta(6)-indene)](+) (6). Complexes [(eta-C4Me4)Co(eta-C6H5C(O)Me)](+) (2k) and [(eta-C4Me4)Co(eta-1,4-C6H4Cl2)](+) (2l) were obtained by the reaction of [Cb*CoI](2) with acetophenone or dichlorobenzene in the presence of thallium salts. The structures of complexes [2a]PF6 and [4]PF6 were determined by X-ray diffraction.

Abstract  Recently published chemical kinetic mechanisms are used to evaluate autoignition characteristics for conventional and alternative hydrotreated renewable jet (HRJ) fuels at low temperature and under lean combustion conditions. These kinetic models are examined for their predictive capabilities of ignition delay times compared against previously obtained experimental results from direct test chamber rapid compression machine (RCM) tests. Cases were evaluated at P-c = 20 bar in the low temperature (T-c = 630-730 K) and lean mixture (phi = 0.25 and 0.50) operating limits. The Ranzi mechanism was used for further simulation analysis in this work, where two-component jet fuel blends were developed to model camelina-based hydrotreated renewable jet fuels (HRJ-5 and HRJ-8), and the published conventional jet fuel surrogate of the Ranzi mechanism was used to represent both JP-5 and JP-8 jet fuels. Modeling results generally agree with RCM test results, indicating greater reactivity for the mostly paraffinic HRJ fuels at both mixture conditions. The kinetic models accurately capture the unique, multistage ignition observed in experimental results for the extra lean (phi = 0.25) case. Further analysis suggests several reactions potentially responsible for this unique ignition trend, namely, CO oxidation through the CO + OH --> CO2 + H and CO + HO2 --> CO2 + OH reactions, resulting in a mild third stage ignition for phi = 0.25 conditions. Additional examination of H-2 production and destruction reactions reveals similar reactions occurring in conventional and alternative jet fuels with CO-H-2-O-2 kinetics dominating the final stage oxidation kinetics.

Abstract  The formation of organic acids during photooxidation of 1,3,5-trimethylbenzene (TMB) in the presence of NOx was investigated with an online ion chromatography (IC) instrument coupled to a mass spectrometer (MS) at the Paul Scherrer Institute's smog chamber. Gas and aerosol phase were both sampled. Molecular formulas were attributed to 12 compounds with the help of high-resolution MS data from filter extracts (two compounds in the gas phase only, two in the aerosol phase only and eight in both). Seven of those species could be identified: formic acid, acetic acid, glycolic acid, butanoic acid, pyruvic acid, lactic acid and methylmaleic acid. While the organic acid fraction present in the aerosol phase does not strongly depend on the precursor concentration (6 to 20 %), the presence of SO2 reduces this amount to less than 3% for both high and low precursor concentration scenarios. A large amount of acetic acid was injected during one experiment after aerosol formation, but no increase of acetic acid particle concentration could be observed. This indicates that the unexpected presence of volatile organic acids in the particle phase might not be due to partitioning effects, but to reactive uptake or to sampling artefact.

Abstract  A comparative study of fuel reformation using petroleum-based aviation jet fuel (JP-8) versus hydro-treated renewable jet fuel (HRJ-5) in an oxidative steam reforming process was performed in a single-tube reformer using a Precision Combustion, Inc. (PCI) Microlith (R) catalyst. The primary parameters compared during the study were reformate composition, carbon concentration in the effluent, and reforming efficiency versus catalyst temperature. This report illustrates an initial contrast between the reformation results for JP-8, a fossil fuel, as compared to HRJ-5, which is a plant-based fuel derivative. HRJ-5 showed improved fuel conversion with less carbon formation, higher reforming efficiency, and a lower catalyst operating temperature, as compared to 100% JP-8, and a 50%: 50% blend of JP-8 and HRJ-5. (C) 2014 Elsevier Ltd. All rights reserved.

Abstract  New types of mesitylene based tri-site containing asymmetric quaternary ammonium salts 9a and 9b have been prepared and used as efficient chiral phase transfer catalysts for enantioselective Michael addition reactions between the chalcones and diethylmalonate under mild reaction conditions such as lower concentration of base, catalyst and ultrasonic conditions with very good chemical yields (up to 98%) and ee's (up to 99%).

Abstract  Hydrocarbon-based polymer electrolyte membrane fuel cell systems are promising solutions for auxiliary power units and remote systems. The sequence of steam reforming, water gas shift and preferential oxidation reactors is a common fuel processing methodology. The heat released by burning the hydrogen-depleted anode waste gas is utilized to drive the endothermic reforming reaction and to generate steam, while the other two subprocesses are exothermic. Balancing these heat fluxes, while maintaining the narrow temperature windows required for each of these reactions, is a key system control challenge. Strategies based on a priori knowledge of fuel composition result in instability, reduction in system efficiency or transgression of safe limits in critical parameters when fuel composition varies. To address this, we have developed and implemented a control strategy that uses more readily measurable quantities to perform control actions, and is independent of knowledge about exact fuel composition or flow rate. In this paper, we analyze the effectiveness of the new control strategy by quantifying its effects on liquefied petroleum gas based polymer electrolyte membrane fuel cell systems. Results indicate that even in extreme cases of fuel composition variation, this control strategy enables the determination of set points such that the system efficiency and other critical parameters are held in a narrow range around optimal values. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.

Abstract  A comparison of activity and selectivity of external Bronsted acid sites in catalytic conversion of benzyl alcohol in mesitylene over unit-cell thick zeolite materials (MCM36 or pillared MWW, pillared MFI, and self-pillared pentasil (SPP)) showed that the external surface of MWW and MFI zeolites influences drastically the activity and selectivity of the parallel alkylation and etherification reactions. Pillared MWW, containing independent (not-interconnected) micropores and mesopores, catalyzed both of the parallel reactions only in the mesopores as evidenced by complete loss of the activity upon 2,6-di-tert-butylpyridine (DTBP) titration. Pillared MFI and SPP, consisting of highly interconnected micropores and mesopores, catalyzed both of the parallel reactions in the mesopores. Pillared MFI and SPP catalyzed only the etherification reaction in the micropores as illustrated by the complete suppression of alkylation and retention of residual etherification activity after DTBP titration. Moreover, it was found that the external surface of MWW zeolites favors the alkylation reaction, while the etherification reaction takes place with similar reaction rates on MFI and MWW external surfaces. The evidence shown here for the assessment of external acid sites in catalyzing parallel reactions extends the scope of observed catalytic performances in these materials beyond those reflecting transport effects and accessibility of acid sites and highlights the importance of external surface structure. (C) 2014 Elsevier Inc. All rights reserved.

Abstract  The diimidazolium salts bis[1-R-imidazoliumylmethyl]mesitylene center dot 2X (1: R = PhCH2, X = Br- and 2: R = Et, X = PF6-) and the dibenzimidazolium salts bis[1-R-benzimidazoliumylmethyl]mesitylene center dot 2X (3: R = Pr-n, X = I-; 4: R = PhCH2, X = I-), as well as their four NHC silver(I), palladium(II) and mercury(II) complexes, {[mesitylene(CH(2)imyPhCH(2))(2)](2)Ag-2 center dot Ag2Br4}(n) (6), {mesitylene[(CH(2)imyPhCH(2))PdCl2(CH3CN)](2)} (7), {mesitylene[(CH(2)imyEt)(2)Hg-2(CHCN)][HgI4]} (8) and {[mesitylene(CH(2)bimy(n)Pr)(2)HgI][HgI4]0.5} (9), as well as one anionic complex {[1,3-bis(1-benzylbenzimidazolemethyl)mesitylene][HgI4]} (5) (imy = imidazol-2-ylidene and bimy = benzimidazol-2-ylidene), have been prepared and characterized. In the complex 6, the macrometallocycles formed by two precursor 1 and two silver(l) atoms are connected together via Ag2Br4 unit to form a ID polymeric chain. Complex 7 adopted an open structure formed by one precursor 1 and two Pd(II) atoms. In complex 8, a bidentate dicarbene from precursor 2 and a doubly deprotonated acetonitrile coordinate with two Hg(II) atoms to afford a funnel-like structure. The 10-membered macrometallocycle of 9 was formed by one precursor 3 and one Hg(II) atom. In the crystal packings of these compounds, 1D supramolecular chains, 2D supramolecular layers or 3D architectures are formed via intermolecular weak interactions, including pi-pi It interactions, hydrogen bonds, C-H center dot center dot center dot pi contacts and weak Hg center dot center dot center dot N and Hg center dot center dot center dot I bonds. Additionally, the catalytic activity of the NHC palladium(II) complex 7 in Suzuki-Miyaura cross-coupling reaction was studied. (C) 2013 Elsevier B.V. All rights reserved.

Abstract  Previous research has been conducted showing significant benefits on combustion efficiency and stability by creating high gravity-loaded combustion environments. Ultracompact combustor systems decrease the size and weight of the overall engine by integrating the compressor, combustor, and turbine stages. In this system, the core flow is split and a portion is routed into a circumferential direction to be burned at a high equivalence ratio. Fuel and air are brought into the cavity and combusted in a high g-loaded environment driven by air injection. Computational research showed that the hole diameter of the air injection jets are directly related to g-loading within the cavity. An experimental rig was built where the air injection rings could be changed to contain one of three different jet hole diameters to verify this result. The smallest air injection diameter achieved the highest g-loading in the cavity, which is consistent with the computational fluid dynamics (CFD) results. However, the flame stability within the cavity was affected by the air injection jet becoming too large or too small for a particular equivalence ratio. Video taken at 8000 Hz was used to capture the flame structure, revealing that the flame was not stable even before lean blow out conditions were achieved. Additionally, the direction that the air jets swirled in the cavity was found to have an impact on the combustion dynamics. When flow swirled counterclockwise and impacted the suction side of the turbine vane, the cavity had a more uniform fully developed flow field, as opposed to the pressure side impact. Finally, liquid fuel testing was done to test the atomization and mixing of JP-8 in a g-loaded environment. The results showed that increasing the cavity g-load increased the residence time the fuel stayed in the cavity.

Abstract  The following focuses on the quality of coke produced from delayed coking blends of decant oil, coal, and resid, and it also examines the effect of adding a cracking catalyst to each blend. We also examine the role of coal, resid, and catalyst addition on the formation of green coke, calcined coke, and graphitized cokes. The overall goal was to see if use of lower quality feedstocks could produce marketable coke. The coal sample was cleaned using the best available technology to as low a level of ash yield (as determined by proximate analysis) as possible. Conversion and yield results from the delayed coking of DO, DO/coal, and DO/resid/coal as well as each reaction using catalyst are discussed. Gas products obtained from the delayed coking experiments were characterized, and results are discussed. Green cokes obtained from different delayed coking processes were evaluated using optical microscopy; the cokes were calcined and graphitized. X-ray diffraction, temperature-programmed oxidation, and proximate/ultimate analyses were used to characterize green coke, calcined coke, and graphitized coke. In general, the green coke generated from the various reaction conditions (DO and DO plus coal) produced a coke that is adequate as an anode grade coke and is suitable as a graphite filler, but because of either the sulfur and/or ash content is not suitable for nuclear graphite production or metallurgical coke. In general, adding catalyst increased the liquid yields, while decreasing the coke/gas yield, and improved the carbon quality, but added to the ash composition. For reactions of DO/coal/resid, the carbon is not suitable for anode grade coke, graphite, nuclear graphite, or metallurgical coke, and addition of catalyst actually decreased the quality of the coke.

Abstract  The hydrogenation of 1,2,4-trimethylbenzene (1,2,4-TMB) was carried out over the zeolite catalysts of HZSM-5,HCOK-5, HBeta and HMCM-49 and bifunctional catalysts 2 %Ni/zeolite, which were prepared by incipient wetness impregnation. High catalytic performance was obtained on COK-5 zeolite under testing conditions. The conversion of 1,2,4-TMB rose from 59.4 % over HCOK-5 to 70.2 % over 2 %Ni/HCOK-5, so did the selectivity to BTX 37.6 % over HCOK-5 to 55.8 % over 2 %Ni/HCOK-5. In order to correlate their catalytic performances with their physicochemical properties, the catalysts were characterized by the joint use of various physicochemical characterization methods, such as XRD, TPD and TPR. The results showed that the excellent properties of both catalysts may be mainly assigned to the presence of a number of weakly acidic and intercrossing channels of 12MR + 10MR of HCOK-5. Improvement of the catalytic properties of 2 %Ni/HCOK-5 was related to the reduction of the nickel species bounded with the active zeolite Al-framework.

Abstract  The first regio- and stereocontrolled total synthesis of the bisphenolic, bisquaternary alkaloid (+)-dispegatrine (1) has been accomplished in an overall yield of 8.3% (12 reaction vessels) from 5-methoxy-d-tryptophan ethyl ester (17). A crucial late-stage thallium(III) mediated intermolecular oxidative dehydrodimerization was employed in the formation of the C9-C9' biaryl axis in 1. The complete stereocontrol observed in this key biaryl coupling step is due to the asymmetric induction by the natural sarpagine configuration of the monomer lochnerine (6) and was confirmed by both the Suzuki and the oxidative dehydrodimerization model studies on the tetrahydro β-carboline (35). The axial chirality of the lochnerine dimer (40) and in turn dispegatrine (1) was established by X-ray crystallography and was determined to be P(S). Additionally, the first total synthesis of the monomeric indole alkaloids (+)-spegatrine (2), (+)-10-methoxyvellosimine (5), (+)-lochnerine (6), lochvinerine (7), (+)-sarpagine (8), and (+)-lochneram (11) were also achieved via the common pentacyclic intermediate 16.

Abstract  Phosphate-modified mesoporous silica nanoparticle (PMSN) with large pores over 10 nm is very effective in disrupting biomimetic aggregates of Pluronic F127 PEO PPO PEO block copolymer induced by Mn2+. Mesoporous silica nanoparticies were prepared using cetyltrimethyl ammonium bromide (DAB) and tetramethyl orthosilicate (TMOS) in basic conditions. Mesopores were expanded up to 15 nm using 1,3,5-trimethylbenzene (TMB) as a pore expander and phosphate groups were attached on the surface of mesoporous silica nanoparticles using 3-(trihydroxysilyl)propyl methylphosphonate (THPMP). F127 block copolymers formed aggregates in Mn2+-containing methanol solution and the aggregation process was abruptly reduced by adding small amount of PMSNs, which are attributed to negatively-charged phosphate groups on PMSN surface and high mesoporosity of PMSNs. TEM images clearly showed PMSNs adsorb F127 block copolymers as well as Mn2+. (C) 2013 Elsevier B.V. All rights reserved.

Abstract  While exploring water soluble rhodamine based fluorescent polymeric systems for biological imaging applications we came across new rhodamine derivatives that possess interesting optical properties. We report the synthesis of three different 2 ',7 '-diphenylated rhodamine derivatives (1-3) with distinct photophysical properties. The three rhodamine derivatives differ by the number of methyl groups present on the nitrogens and their absorption maxima are red-shifted on increased methylation. We observed an unusual inertness of these compounds toward traditional DCC-DMAP esterification conditions, which we attribute to the ease of lactonization in the presence of even minute amounts of the nucleophile/base DMAP (pK(a) = 9.2). Synthesis of acrylate esters was successfully accomplished using MSNT (1-(Mesitylene-2-sulfonyl)-3-nitro-1,2,4-triazole) coupling conditions using a much milder nucleophile/base, for example, N-methyl imidazole (pK(a) = 6.95). (C) 2014 Elsevier Ltd. All rights reserved.

Abstract  In July 10, 2012 cold neutrons were generated for the first time with the unique pelletized cold neutron moderator CM-202 at the IBR-2M reactor. This new moderator system uses small spherical beads of a solid mixture of aromatic hydrocarbons (benzene derivatives) as the moderating material. Aromatic hydrocarbons are known as the most radiation-resistant hydrogenous substances and have properties to moderate slow neutrons effectively. Since the new moderator was put into routine operation in September 2013, the IBR-2 research reactor of the Frank Laboratory of Neutron Physics has consolidated its position among the world's leading pulsed neutron sources for investigation of matter with neutron scattering methods. (C) 2013 Elsevier B.V. All rights reserved.

Abstract  This study considers the application of a PDVSA Intevep additive (HIPZD) and a FCC Y zeolite commercial catalyst to reduce sulfur species in gasoline range hydrocarbons. The HIPZD additive and the FCC catalyst are blended and contacted with thiophene or benzothiophene and 1,3,5 trimethylbenzene (TMB) in a CREC Fluidized Riser Simulator. Temperatures, partial pressures, reaction times and C/O (catalyst/oil) ratios selected for the experiments, are representative of FCC industrial units. While it is shown that as expected, the proposed additive is not able to selectively remove benzothiophene species, it is proven that HIPZD displays excellent performance for thiophene removal in gasoline aromatic hydrocarbon media. This selective thiophene adsorption can be managed with minimal thiophene alkylation and gasoline catalytic cracking. It is found in this respect, that thiophene selective adsorption on the HIPZD occurs for reaction times smaller than 7 s. It is also observed that a 10 wt% HIPZD and 90 wt% FCC catalyst blend provides both a good and a practical manner to implement the HIPZD additive in FCC. Thus, on the basis of the results reported, it is anticipated that the HIPZD additive can provide valuable "in situ'' thiophene selective adsorption for the removal of thiophene under typical FCC riser operation conditions. (C) 2014 Elsevier Ltd. All rights reserved.

Abstract  Distillate liquid yields from high hydrogen pressure catalytic conversion of coal processes, called Direct Coal Liquefaction (DCL), are typically high at 4-5 bbl/T coal on a dry ash free basis for the best available DCL processes, making them an attractive option to produce transportation fuels from coal. These yields are significantly higher than using the so called Indirect Coal to Liquid (ICL) route, i.e. gasification plus Fisher Tropsch (FT) synthesis. Nevertheless, DCL products are often considered as relatively low quality products and their chemical structure is not well known.

This work focuses on the physical/chemical standardized analyses and innovative detailed characterization of the properties and the unique composition of jet fuel and Diesel cuts obtained by DCL before and after hydroprocessing. It shows that 100% high quality fully desulfurized Jet A, Jet A-1 or JP-8 aviation fuels can be obtained when using the appropriate hydrocracking conditions. It also shows that the Diesel cut obtained from the same upgrading process can be used as a high quality component for transportation fuels with less than 5 ppm sulfur, exhibiting a very specific chemical structure that is accompanied by excellent cold flow properties and good combustion characteristics. This innovative detailed characterization of hydroprocessed DCL jet fuel and Diesel cuts was provided using a GC x GC method developed within the IFP Energies nouvelles (IFPEN) laboratories. (C) 2012 Elsevier Ltd. All rights reserved.