Reactions Of N-hexane Research Articles

Effect of alkaline-acid treatment on the physicochemical properties of ferrierite zeolite with application in the catalytic cracking reactions of n-hexane and UHMWPE

Effect of alkaline-acid treatment on the physicochemical properties of ferrierite zeolite with application in the catalytic cracking reactions of n-hexane and UHMWPE

Effects of 1-nitropropane on pyrolysis of n-hexane at atmospheric pressure

In order to investigate the effects of 1-nitropropane (1-NP) on the pyrolysis of n-hexane, the pyrolysis processes of pure n-hexane and n-hexane/1-NP mixture in a jet-stirred reactor (JSR) were experimentally studied at atmospheric pressure with the technique of synchrotron ultraviolet photoionization mass spectrometry (SVUV-PIMS). The pyrolysis experiments of pure n-hexane and n-hexane/1-NP mixture were performed in the temperature ranges of 673–1143 K and 598–1128 K, respectively. The species pools for the pyrolysis of pure n-hexane and n-hexane/1-NP mixture were comprehensively determined and 25 species for pyrolysis of pure n-hexane versus 18 species for pyrolysis of n-hexane/1-NP mixture were identified. Based on the photoionization mass spectra scanned at different photon energies, the mole fraction profiles of all the pyrolysis species were evaluated. The experimental results showed that the initial pyrolysis temperature of n-hexane was observably reduced by 75 K with the addition of 1-NP, and the initial formation temperatures (IFTs) of some major pyrolysis products and important intermediates were correspondingly reduced. A high degree of conformity in the species pools of the pyrolysis of pure n-hexane and n-hexane/1-NP mixture (at both low and atmospheric pressures) was observed. On the basis of the experimental observations, modeling simulations and mechanisms proposed in previous studies, the low-temperature mechanisms for the 1-NP-initiated pyrolysis of n-hexane were discussed. A mechanism, including unimolecular dissociation reactions of 1-NP, radical reactions to produce highly active radicals, H-abstraction reactions of n-hexane and subsequent C-C bond dissociation reactions of hexyl radicals, was proposed.

The effect of acid strength on the mechanism of catalytic pyrolysis reaction of n-hexane in ZSM5: A DFT study

Acid strength is an important factor affecting the reaction mechanism. The influences of different Brønsted acid strengths on the cracking path of n-hexane were systematically investigated using the density functional theory. Most of the hexane activation cracking transition states are carbenium ions with no intermediate products of five-coordinate hexanium due to the weak Brønsted acid sites were not conducive to the stabilization of hexanium ions. With increasing acid strength, the protonated cracking reaction (the rate-controlling steps of monomolecular paths) energy barrier was reduced by 38.0% and the β-scission reaction (the rate-controlling steps of bimolecular paths) energy barrier was reduced by 27.15%, where enhanced the selectivity of E&P by changing the ratio of monomolecular and bimolecular cracking. However, the optimal reaction paths, the rate-controlling steps and the order of the various reaction energy barriers haven’t been changed. In addition, decreasing the acid strength increased the energy barriers of aromatization reaction and inhibited the reaction. The effect of molecular size on aromatization was further explored. The intermolecular hydrogen transfer reaction between 2-propoxide and 3-ethylcyclohexene is the rate controlling step and the larger the cycloalkane molecule, the higher the reaction energy barrier. The catalyst design requires a reduced pore size to prevent the formation of cycloalkanes and thus inhibit side reactions to improve the selectivity of E&P.

Pyrolysis and oxidation of a light naphtha fuel and its surrogate blend

An experimental and kinetic study on pyrolysis and oxidation of a real light naphtha fuel and its surrogate blend were conducted. Based on the chemical functional group method, a three-component surrogate blend for the target naphtha was formulated, which contains 64.2 mol% iso-pentane, 21.0 mol% n-hexane, and 14.8 mol% methylcyclopentane. The pyrolysis and oxidation characteristics of the target naphtha fuel and the formulated surrogate were compared using a jet-stirred reactor (JSR) at the equivalence ratios of 0.5, 1.0, 2.0 and ∞, across the temperature range from 700 to 1100 K, and at atmospheric pressure. Mole fractions of the three components, oxygen, hydrogen, CO, CO2, and C1-C4 hydrocarbons were measured by gas chromatograph. Similar global reactivities between the two test fuels were observed in both pyrolysis and oxidation experiments. In addition, a detailed chemical kinetic model was constructed and validated against the species mole fraction profiles measured in JSR experiments. The present model can provide reasonable prediction of the experimental measurements of the species mole fractions in pyrolysis and oxidation of the surrogate blend. Uncertainty-weighted sensitivity analysis indicates that the model prediction of the consumption of the three components of the surrogate blend in pyrolysis are dominated by the rate constants for H-abstraction reactions of isopentane, n-hexane, methylcyclopentane and propene by H atom and methyl radical. The model predictions of the oxidation reactivity of the surrogate blend mainly depend on H-abstraction reactions from the three surrogate components by HO2 radical at 800 K, while the H-abstraction reactions from aldehyde and alkene intermediates become more significant at 950 K.

Different roles of MoO3 and Nb2O5 promotion in short-chain alkane combustion over Pt/ZrO2 catalysts

Pt/ZrO2 catalysts promoted with MoO3 and Nb2O5 were tested for the combustion of short-chain alkanes (namely, methane, ethane, propane, and n-hexane). For short-chain alkane combustion, the inhibition of MoO3 (for the methane reaction) dramatically transformed to promotion (for the ethane, propane, and n-hexane reactions) as the carbon chain length increased, whereas the remarkable promotion of Nb2O5 gradually weakened with an increase in the carbon chain length. Based on a detailed study of the oxidation reactions of methane and propane over the catalysts, the different roles of the promoters in the reactions were ascribed to differences in the acidic properties of the surface and the oxidation or reduction states of the Pt species. The MoO3 promoter could decorate the surface of the Pt species for a Pt-Mo/ZrO2 catalyst, whereas the Nb2O5 promoter on the support could be partially covered by Pt particles for a Pt-Nb/ZrO2 catalyst. The formation of accessible Pt-MoO3 interfacial sites, a high concentration of metallic Pt species, and a high surface acidity in Pt-Mo/ZrO2 were responsible for the enhanced activity for catalytic propane combustion. The lack of enough accessible Pt-Nb2O5 interfacial sites but an enhanced surface acid sites in Pt-Nb/ZrO2 explained the slight improvement in activity for catalytic propane combustion. However, the stabilized Ptn+ species in Pt-Nb/ZrO2 were responsible for the much-improved activity for methane combustion, whereas the Ptn+ species in Pt-Mo/ZrO2 could be reduced during the oxidation reaction, and the fewer exposed surface Pt species because of MoO3 decoration accounted for the inhibited activity for methane combustion. In addition, it can be concluded that MoO3 promotion is favorable for the activation of C–C bonds, whereas Nb2O5 promotion is more beneficial for the activation of C–H bonds with high energy.

Catalytic Performance of Phosphorus Modified HZSM-5 Zeolite Catalysts in the Co-cracking Reaction of n-Hexane and Methanol

Catalytic Performance of Phosphorus Modified HZSM-5 Zeolite Catalysts in the Co-cracking Reaction of n-Hexane and Methanol

Synthesis of Nanosized Pd-Catalysts on Activated and Al-Zr-Pillared Montmorillonite and Their Catalytic Behavior in the Isomerization of n-Hexane.

Pd/AlZrNaHMM catalysts, containing palladium 0.1 and 0.35 wt.%, were prepared and tested in the hydrosomerization reaction of n-hexane. The active metal was deposited from a concentrated stable solution of Pd-sol with an average particle size of 4.5 nm. It was shown that the Pd particle size is maintained when supported on the carrier. On all catalysts, the conversion of n-hexane and the yield of isomers increase with increasing temperature and reach a constant value at temperature of 400 °C. The maximum conversion of n-hexane, equal to 59.5%, the maximum yield of dimethylbutanes and the total amount of C6 isomers, equal to 26.3% and 47.0%, was observed on 0.35% Pd/AlZrNaHMM catalyst at 400 °C. The studied Pd-catalysts are distinguished by high selectivity for C6+ isomers (91.7-98.7%). Consequently, amount of hydrocracking products was not higher than on 0.37% even at 400 °C. Palladium catalysts derived from sols present a promising approach for production of high octane additives.

Co-conversion of methanol and n-hexane into aromatics using intergrown ZSM-5/ZSM-11 as a catalyst

The conversion of n-hexane and methanol into value-added aromatic compounds is a promising method for their industrially relevant utilization. In this study, intergrown ZSM-5/ZSM-11 crystals were synthesized and their resulting catalytic performance was investigated and compared to those of the isolated ZSM-5 and ZSM-11 zeolites. The physicochemical properties of ZSM-5/ZSM-11 intergrown zeolite were analyzed using X-ray diffraction, N2 isothermal adsorption-desorption, the temperature-programmed desorption of ammonium, scanning electron microscopy, Fourier transform infrared spectra of adsorbed pyridine, and nuclear magnetic resonance of 27Al, and compared with those of the ZSM-5 and ZSM-11 zeolites. The catalytic performances of the materials were evaluated during the co-feeding reaction of methanol and n-hexane under the fixed bed conditions of 400°C, 0.5 MPa (N2), methanol:n-hexane = 7:3 (mass ratio), and weight hourly space velocity = 1 h−1 (methanol). Compared to the ZSM-5 and ZSM-11 zeolites, the ZSM-5/ZSM-11 zeolite exhibited the largest specific surface area, a unique crystal structure, moderate acidity, and suitable Bronsted/Lewis acid ratio. The evaluation results showed that ZSM-5/ZSM-11 catalyst exhibited better catalytic reactivity than the ZSM-5 and ZSM-11 catalysts in terms of methanol conversion rate, n-hexane conversion rate, and aromatic selectivity. The outstanding catalytic property of the intergrown ZSM-5/ZSM-11 was attributed to the enhanced diffusion associated with its unique crystal structure. The benefit of using zeolite intergrowth in the co-conversion of methanol and alkanes offers a novel route for future catalyst development.

Synthesis of high-silica ZSM-5 with seeds in the presence of ethanol and amine

Abstract The possibility of crystallization of ZSM-5 with high Si/Al ratio was evaluated through the combined use of crystallization seeds and organic compounds that are not conventional directing agents for ZSM-5 (ethanol, methylamine, ethylamine, propylamine, butylamine, isopropylamine and diethylamine) in order to find a less toxic and costly route of synthesis. In addition, the influence of the stirring during the crystallization step on the properties of the ZSM-5 obtained in these synthesis conditions was verified. The obtained zeolites were analyzed by X-ray diffractometry in order to understand the effects of the templates. The analyses of NH3-TPD, nitrogen adsorption, SEM, and TG/DTA were performed for the samples with better crystallinity. The procedure was successfully employed for the synthesis of MFI samples using propylamine as an alternative structure-directing agent. Its mean crystallite size ranged from 23 to 24 nm and was efficient in the cracking reaction of n-hexane.

Isomer sieving and the selective formation of terminal methyl isomers in reactions of linear alkanes on one-dimensional zeolites

Diffusional hurdles enhance secondary interconversions of monomethyl isomers formed as primary products in bifunctional metal-acid isomerization of n-alkanes. One-dimensional medium-pore zeolites preferentially place methyl branches near the end of the isoalkane chains in what has been described as “pore mouth catalysis”; they also lead to low β-scission selectivities compared with three-dimensional frameworks similar in void size. n-Heptane and n-hexane reactions on acid forms of aluminosilicates of different channel size and connectivity (Al-MCM-41, FAU, SFH, BEA, MFI, MEL, SVR, TON, MTT; as mixtures with a Pt function) and crystallite size and proton density show that intracrystalline alkene concentration gradients are more consequential for larger and more branched molecules, as a result of their higher reactivity and lower diffusivity, and that the products form using all intracrystalline protons instead of only those near pore mouths. For both C6 and C7 reactants, 2-methyl to 3-methyl isoalkane ratios are those expected from equilibrium on large-pore zeolites (FAU, SFH, BEA). In contrast, these isomer ratios reflect the preferential sieving of the faster diffusing 2-methyl isomers from isoalkene products present as equilibrated mixtures within crystallites on medium-pore (10-MR) zeolites. These sieving effects are most evident for one-dimensional 10-MR frameworks because their void structures lead to stronger concentration gradients and more selective sieving of the faster diffusing isoalkenes. These effects are weaker on three-dimensional 10-MR structures because of less severe diffusional constraints, but the intersecting channels in these frameworks create local cage-like structures that favor β-scission through the preferential retention of dimethylpentenes, which act as the sole precursors to scission products. One-dimensional structures lack such channel undulations and cage-like intersections; as a result, one-dimensional medium-pore TON and MTT frameworks lead to low β-scission selectivities. This work demonstrates the essential, yet often overlooked, coupling between reactive and diffusive properties of zeolite materials in determining reactivity and selectivity in practice.

The study of the selectivity of the catalyst based on Pt-Re/γ-Al2O3 in the cracking reactions of n-hexane

The actual task in the fuel and energy sector is the conversation of alkanes, which are a part of the light hydrocarbon fractions of petroleum, into the top requested chemical feedstock. Perspective technologies are the technologies ofther olefinic and aromatic hydrocarbons production which are used as feedstock for the synthesis of valuable chemical products with a high discount of the market price from the cost of production. A study of the n-hexane conversion over a stationary layer of a catalytic system based on γ-Al2O3 containing Pt, Re, In, Ti at 400 and 450 °C and a rate of volume flow of 4 h−1 was performed. The specific surface of the catalytic system is more than 190 m2/g. It was revealed that an increase in the catalysis temperature by 50 °C leads to an increase in both the conversion of n-hexane by a factor of 2 and the methyl-substituted benzenes selectivity to 33.2 wt %. The catalytic system did not change before and after the experiments according to X-ray fluorescence and X-ray spectral analyzes, the elemental and phase composition.

Fast and simple synthesis of hierarchical ZSM-11 and its performance in the cofeeding reaction of methanol and n-hexane

The co-conversion of short chain n-paraffins and methanol into value added gasoline pool molecules with high octane numbers is an attractive route for gasoline upgrading. Hierarchical ZSM-11 zeolite was synthesized by a fast and simple method, and samples were characterized by XRD, N2 adsorption–desorption, SEM, NH3-TPD and Py-IR analysis. It was found that the hierarchical ZSM-11 possessed small particle sizes, large surface area and abundant mesopores. Catalytic conversion of co-feeding n-hexane and methanol into hydrocarbons was explored using prepared hierarchical ZSM-11 as solid acid catalyst in a fixed bed under the condition of 380 °C, 1 h−1 (methanol was 1 h−1 and n-hexane was 0.43 h−1), atmospheric pressure, and compared with that of each individual feed. Compared to methanol-to-gasoline process, the final boiling point of the product mixture was reduced by a factor of 23 °C and meet the requirements of standard gasoline end distillation. Compared to the n-hexane cracking in the absence of methanol, a high liquid yield was obtained.

The effect of Pt and Ni loading on the catalytic performances of WO3/TiO2 for n-hexane reforming reactions: Scalable studies under industrial conditions

Herein, three catalyst composites, namely, unpromoted WO3/TiO2 (WTi), promoted 2.5% Pt/WO3/TiO2 (PtWTi) and 2.5% Ni/WO3/TiO2 (NiWTi), were prepared via wet impregnation of a TiO2 pellet with ammonium metatungstate, chloroplatinic acid hydrate or nickel nitrate hydrate salts as the precursors for W, Pt, or Ni, respectively. To estimate the effect of Pt and Ni addition on the catalytic properties of WTi, the PtWTi and NiWTi catalyst composites were investigated by in situ XPS, ex-situ BET and XRD, and the obtained results were compared with those obtained for unpromoted WTi. The catalytic activity of the catalyst composites was systematically evaluated for the reforming reactions of n-hexane (nC6) (hydroisomerization and hydrocracking). The BET surface area data show that Pt and Ni addition have no effect on the surface area before and after hydrogen activation. However, XPS measurements revealed that the addition of Pt and Ni endowed the catalyst with metallic sites. This effect results in an increase in the isomerization selectivity and decreased β-Scission cracking for the n-hexane reactions. However, NiWTi showed the best catalytic activity and stability for n-hexane reforming at lower activation/reaction temperatures of 623 K/548 K compared with 673 K/589 K for PtWTi.

Design and development of nanostructured filter media for VOCs abatement in closed environments

The presence of volatile organic compounds released at significantly high concentration levels from livelihood sources entails more and more the development of effective active filter media for their control and abatement within indoor environments. Nanostructured nonwoven mats, obtained by combination of electrodynamic technologies (electrospinning and electrospraying), were produced and characterized by SEM and TGA methods. TiO2 was the main photocatalyst, whereas Graphene and cyclodextrins were used as co-catalyst and sorption components, respectively. The photocatalytic activities of all the samples were tested in the gas-phase photocatalytic oxidation (PCO) reaction of acetaldehyde, methanol and n-hexane in a static reactor by the FT-IR in situ method. The influence of the production approach, the chemical structure of the pollutants and the testing unit layouts, were evaluated.Filtering media produced by performing alternatively electrospinning of polymeric support and electrospraying of photocatalyst nanoparticles, led a 96% acetaldehyde (C0 = 133 ppm) abatement after 30 min. with a half time of 9 min. with the PAN + TiO2. Further reduction of the half-time was achieved with a particular corrugated sheets configuration, wherein the testing unit was able to treat 6.4 m3/h of air. The proposed system showed good versatility in terms of photodegradation of different pollutants (methanol and n-hexane) both pure and in mixture.

Investigation of the coupled reaction of methyl acetate and n-hexane over HZSM-5

The coupled reaction of methyl acetate and n -hexane was carried out over a HZSM-5 catalyst. In addition to a thermal coupling effect, systematic variations in the product distribution were also observed in the coupled system. The bezene-toluene-xylene (BTX) selectivity was remarkably improved while the H 2 , CO, and CO 2 selectivity decreased. Rapid deactivation of the catalyst was observed, caused by the extremely high reactivity of methyl acetate, which was alleviated after adding n -hexane. These results indicated that a coupling effect exists in this system. A detailed pathway for the coupled system is suggested based on the analysis of the surface species, carbonaceous species deposited on the catalyst, as well as the product selectivity changes. The good match between the “hydrogen deficiency” of methyl acetate and the “hydrogen richness” of n -hexane is consistent with the observed coupling effect. The coupling of methyl acetate (hydrogen-deficient) and n -hexane (hydrogen-rich) not only exhibits thermal coupling but also chemical coupling, whereby the product distribution is improved compared to the catalytic cracking of individual n -hexane.

ОСОБЕННОСТИ ПРЕВРАЩЕНИЯ Н-ГЕКСАНА НА КАТАЛИЗАТОРЕ NH4(ЦВМ)

ОСОБЕННОСТИ ПРЕВРАЩЕНИЯ Н-ГЕКСАНА НА КАТАЛИЗАТОРЕ NH4(ЦВМ)

Conversion of n-hexane and n-dodecane over H-ZSM-5, H-Y and Al-MCM-41 at supercritical conditions

Catalytic reactions of supercritical n-hexane and n-dodecane were studied over H-ZSM-5, H-Y and Al-MCM-41 at pressures between 4 and 6MPa and temperatures between 558 and 748K, using a combination of experimental and theoretical approaches. The primary reaction for n-hexane conversion over H-ZSM-5 was cracking, whereas the primary reaction over H-Y and Al-MCM-41 was isomerization. In contrast, cracking was the primary reaction of n-dodecane over all of the aluminosilicates. Turnover frequencies (TOFs) for n-hexane and n-dodecane conversion over H-ZSM-5 were much greater than for H-Y and Al-MCM-41 under all tested reaction conditions. The invariance of TOFs for n-hexane conversion over H-ZSM-5 and H-Y over the pressure range studied indicated that the reaction was nearly zero-order in hydrocarbon at the supercritical conditions used here. Configurational-bias Monte Carlo simulations indicate that the loadings of reactant molecules reached only about half of their saturation values at the experimental conditions, but plateaus in the adsorption isotherms of n-hexane in H-ZSM-5 and of n-dodecane in both H-ZSM-5 and H-Y zeolites account for the nearly zero-order kinetics. At supercritical conditions, the apparent activation energy of n-dodecane cracking over H-ZSM-5, H-Y and Al-MCM-41 as well as that for n-hexane cracking over H-ZSM-5 was associated with the rate constant for CC bond cleavage (156–200kJmol−1). Density-functional theory calculations show that for n-hexane conversion over H-ZSM-5, β-scission from the bound alkoxide possesses the highest barriers, ranging from 167–177kJmol−1 depending on the mode of cracking. The intrinsic activation barriers for isomerization and hydride transfer reactions were calculated to be significantly lower, at 94 and 96–124kJmol−1, respectively, although still higher than the experimentally observed value of 74±6kJmol−1 for n-hexane conversion over H-Y. Rate expressions derived for monomolecular cracking, bimolecular cracking, and isomerization reactions suggest that the differences between the apparent barriers determined experimentally and the intrinsic barriers calculated theoretically are likely due to the competing hydrocarbon adsorption or quasi-equilibrated exothermic reaction steps. The increased selectivity to cracking over isomerization for n-hexane in H-ZSM-5 was attributed to the difficulty of product removal from the zeolite and, for n-dodecane, to the greatly reduced β-scission barriers and the much stronger product adsorption.

Theoretical studies of unimolecular thermal decomposition reactions of n-hexane and n-hexene isomers

Alkenes are not only important components of commercial transportation fuels, but also important intermediates during combustion processes for all hydrocarbon and many alternative fuels. The research of combustion reaction mechanisms and combustion characteristics of alkenes requires accurate rate constants of key reactions during the oxidation processes of alkenes. In the present work, dominant reaction channels of unimolecular thermal decomposition of n-hexane and three isomers of n-hexene: 1-hexene, 2-hexene, and 3-hexene are investigated by using theoretical calculations. Potential energy surfaces and minimum energy paths (MEPs) of bond dissociation reactions are carried out at the CBS-QB3 level of theory. The difference between the thermal decomposition behavior of n-hexane and n-hexene are discussed. Subsequently, the high pressure limit rate constants for all decomposition reaction channels are calculated via variational transition state theory (VTST), while the temperature- and pressure-dependent rate constants are computed by using Rice-Ramsperger-Kassel-Marcus/master equation (RRKM/ME) simulations. The impact of the CC bond location and rate constants obtained in this work are systematically discussed and compared with those available from literatures. Further, sensitivity analysis are performed to investigate the uncertainty of the predicted rate constants. This work provides sound quality rate coefficients for initial thermal decomposition reactions of n-hexane and the three isomers of hexene over a wide range of temperature (800–2200K) and pressure (0.01–100atm), which will be valuable for the development of detailed combustion reaction mechanisms for hydrocarbon fuels.

Study of Zn and Ga Exchange in H-[Fe]ZSM-5 and H-[B]ZSM-5 Zeolites

The catalytic properties of H-[Fe]ZSM-5 and H-[B]ZSM-5 were explored after addition of Zn or Ga. TPD–TGA of 2-propanamine adsorbed on Zn- and Ga-exchanged H-[Fe]ZSM-5 showed a decrease in Bronsted-acid site densities and the formation of new dehydrogenation sites, similar to what is observed following exchange in H-[Al]ZSM-5 and in amorphous silica–alumina. Exchanged Zn cations in [Fe]ZSM-5 also exhibited Lewis-acid character, as demonstrated by the appearance of a υ(CN) stretch at 2310 cm–1 upon adsorption of CD3CN. By contrast, the sites in H-[B]ZSM-5 were not capable of protonating 2-propanamine, did not form dehydrogenation sites when Zn or Ga were added, and showed no evidence for sites with Lewis-acid character from the FTIR spectroscopy of CD3CN. Neither H(Zn)-[Fe]ZSM-5 nor H(Zn)-[B]ZSM-5 catalyzed reactions of n-hexane at 773 K, but the TPD–TGA of adsorbed propene on H(Zn)-[Fe]ZSM-5 showed strong interactions between the Zn and olefins that might be responsible for the dehydrocyclization of light ...

Modeling the n-Hexane Isomerization over Iron Promoted Pt/WOx-ZrO2 Catalysts Using Artificial Neural Networks

An artificial neural network approach was presently used to model the hydroisomerization reaction of n-hexane over platinum supported on tungstated zirconia (Pt/WOx-ZrO2) catalysts doped with different amounts of iron. Four different multilayer feed-forward neural network arrangements were then devised and trained using previously reported experimental catalyst activity in terms of selectivity (S) and yield (Y) of 2,2-dimethylbutane measured at several Fe/W weight ratios and surfactant/zirconia molar ratios (SMR). The performance of the four neural networks during the training process was acceptable despite the fact that a limited database was used for such a purpose; the catalyst synthesis variables chosen as neural network inputs (SMR, %W, and %Fe) played a very important role in successfully correlating the catalyst activity (in terms of S and Y of 2,2-dimethylbutane) in all cases. The predictive capabilities of the trained neural networks were further verified by computing some selectivities and yield...