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O P Korobeinichev - One of the best experts on this subject based on the ideXlab platform.
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Comparative Analysis of the Chemical Structure of Ethyl Butanoate and Methyl Pentanoate Flames
Combustion Explosion and Shock Waves, 2018Co-Authors: A. M. Dmitriev, I E Gerasimov, D A Knyazkov, A G Shmakov, K. N. Osipova, O P KorobeinichevAbstract:The structure of premixed ethyl butanoate/O_2/Ar flames stabilized on a flat burner at atmospheric pressure was studied by molecular beam mass spectrometry. Mole fraction profiles of the reactants, stable products, and major intermediates and temperature profiles were obtained in flames of stoichiometric (φ = 1) and rich (φ = 1.5) combustible mixtures. Experimental data are analyzed and compared with previously obtained experimental and numerical data for Methyl Pentanoate flames. The structure of ethyl butanoate flames is simulated using a detailed literature chemical-kinetic mechanism for the oxidation of fatty acid esters. The experimental profiles are compared with the simulated ones, and the conversion pathways of ethyl butanoate are analyzed. Based on a comparative analysis of experimental and simulated data, the main shortcomings of the model presented in the literature are identified and possible ways are proposed to improve the model. The decomposition of ethyl butanoate and Methyl Pentanoate are discussed based on an analysis of their conversion pathways; similarities and characteristic differences between their oxidation processes due to the structural differences of the molecules of the fuels are outlined.
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the effect of Methyl Pentanoate addition on the structure of a non premixed counterflow n heptane o2 flame
Energy & Fuels, 2018Co-Authors: A G Shmakov, D A Knyazkov, T A Bolshova, A. M. Dmitriev, O P KorobeinichevAbstract:The influence of Methyl Pentanoate (MP) addition to n-heptane on the species pool in a nonpremixed counterflow flame fueled with n-heptane at atmospheric pressure has been investigated experimentally and numerically. Two non-premixed flames in counterflow configuration have been examined: (1) n-heptane/Ar (5.3%/94.7%) vs O2/Ar (24.1%/75.9%) and (2) n-heptane/MP/Ar (2.5%/2.5%/95%) vs O2/Ar (19.6%/80.4%). Both flames had similar strain rates and stoichiometric mixture fractions to allow an adequate comparison of their structures. The mole fraction profiles of the reactants, major products, and intermediates in both flames were measured using flame sampling molecular beam mass spectrometry. These experimental data were used for validation of a detailed chemical kinetic mechanism, which was proposed earlier for prediction of combustion characteristics of n-heptane/iso-octane/toluene/MP mixtures. The addition of MP to n-heptane reduced the flame temperature and the peak mole fractions of many flame intermediat...
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reduced chemical kinetic mechanism for Methyl Pentanoate combustion
Energy & Fuels, 2017Co-Authors: I E Gerasimov, A G Shmakov, T A Bolshova, Ivan A Zaev, Alexander V Lebedev, B V Potapkin, O P KorobeinichevAbstract:A reduced mechanism for the combustion of Methyl Pentanoate (MPe), consisting of 330 elementary reactions involving 92 species, has been developed based on the previously proposed combustion mechanism for MPe using the Mechanism Workbench software. The reduced model has been validated against experimental data on the structure of burner-stabilized stoichiometric and fuel-rich MPe/O2/Ar flames at pressures of 20 Torr and 1 atm. The modeling results for the full and reduced mechanisms are in good agreement for major flame species and for most of the intermediates, including hydrogen, methane, Methyl radical, ethylene, acetylene, propyne, butadiene, Methyl propenoate, and other intermediates. The proposed kinetic model also was validated against experimental data on MPe/air flame propagation velocities and extinction strain rates at atmospheric pressure as well as the autoignition delay times of stoichiometric MPe and air mixtures at T = 815 K and pressures of p = 10–18 bar.
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an experimental and kinetic modeling study of premixed laminar flames of Methyl Pentanoate and Methyl hexanoate
Zeitschrift für Physikalische Chemie, 2015Co-Authors: O P Korobeinichev, I E Gerasimov, D A Knyazkov, A G Shmakov, T A Bolshova, Nils Hansen, Charles K Westbrook, Guillaume Dayma, Bin YangAbstract:Detailed chemical structures of stoichiometric and rich premixed lam- inar flames of Methyl Pentanoate and Methyl hexanoate were investigated over a flat burner at 20 Torr and for Methyl Pentanoate at 1a tm. Molecular beam mass spectrometry was used with tunable synchrotron vacuum ultraviolet (VUV) pho- toionization for low pressure flames of both Methyl Pentanoate and Methyl hex- anoate, and soft electron-impact ionization was used for atmospheric pressure flames of Methyl Pentanoate. Mole fraction profiles of stable and intermediate species, as well as temperature profiles, were measured in the flames. A detailed chemical kinetic high temperature reaction mechanism for small alkyl ester oxi- dation was extended to include combustion of Methyl Pentanoate and Methyl hex- anoate, and the resulting model was used to compare computed values with ex- perimentally measured values. Reaction pathways for both fuels were identified, with good agreement between measured and computed species profiles. Implica- tions of these results for future studies of larger alkyl ester fuels are discussed.
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the effect of Methyl Pentanoate addition on the structure of premixed fuel rich n heptane toluene flame at atmospheric pressure
Combustion and Flame, 2015Co-Authors: A. M. Dmitriev, A G Shmakov, D A Knyazkov, T A Bolshova, O P KorobeinichevAbstract:Abstract The effect of adding Methyl Pentanoate (MP) on the species pool in a rich premixed flame fueled by n-heptane/toluene blend (7/3 by volume of liquids) at atmospheric pressure is investigated. The emphasis of this work is on the effect of MP on the concentrations of intermediates, which are precursors of polycyclic aromatic hydrocarbons (PAH), in order to understand the processes responsible for reduction of concentration of PAH when biodiesel is added to diesel fuel in combustion devices. Two premixed fuel-rich n-heptane/toluene/О2/Ar (2.29/1.36/21.36/75%) and n-heptane/toluene/MP/О2/Ar (1.26/0.75/2.00/21.355/75%, 50% of liquid MP in liquid fuel mixture of n-heptane and toluene) fuel-rich flames with the same equivalence ratio φ = 1.75 were stabilized on a flat burner at 1 atm. Molecular beam mass spectrometric measurements of mole fraction profiles of reactants, the major products and many intermediate species were performed. The experimental profiles were compared with those calculated using a detailed chemical kinetic mechanism, which was a combination of two detailed mechanisms proposed earlier in the literature for combustion of n-heptane/iso-octane/toluene mixture and for MP oxidation, respectively. Addition of MP was found to reduce mole fractions of many intermediates, which play an important role in formation of PAH, specifically, benzene, cyclopentadienyl, acetylene, propargyl, and vinylacetylene. Analysis of the reaction pathways responsible for formation of naphthalene, a typical representative of small PAH, was performed in order to elucidate the chemical effect of MP addition on its formation. To ascertain the effect of MP addition on the primary reactions of consumption of n-heptane and toluene, the analysis of the relative contributions of these reactions to the total rate of consumption of the fuels was carried out.
Anthony Linden - One of the best experts on this subject based on the ideXlab platform.
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Amino acetate functionalized Schiff base organotin(IV) complexes as anticancer drugs: synthesis, structural characterization, and in vitro cytotoxicity studies
Investigational New Drugs, 2008Co-Authors: Tushar S. Basu Baul, Smita Basu, Anthony LindenAbstract:Potassium 2-{[(2 Z )-(3-hydroxy-1-Methyl-2-butenylidene)]amino}-4-Methyl-Pentanoate (L^1HK) and potassium 2-{[( E )-1-(2-hydroxyphenyl)alkylidene]amino}-4-Methyl-Pentanoates (L^2HK-L^3HK) underwent reactions with Ph_nSnCl_4-n ( n = 2 and 3) to give the amino acetate functionalized Schiff base organotin(IV) complexes [Ph_3SnLH]_ n (1–3) and [Ph_2SnL] (4), respectively. These complexes have been characterized by ^1H, ^13C, ^119Sn NMR, IR spectroscopic techniques in combination with elemental analyses. The crystal structures of 1 and 3 were determined. The crystal structures reveal that the complexes exist as polymeric chains in which the L-bridged Sn-atoms adopt a trans -R_3SnO_2 trigonal bipyramidal configuration with the Ph groups in the equatorial positions and the axial locations occupied by a carboxylate oxygen atom from one carboxylate ligand and the alcoholic or phenolic oxygen atom of the next carboxylate ligand in the chain. The carboxylate ligands coordinate in the zwitterionic form with the alcoholic/phenolic proton moved to the nearby nitrogen atom. The solution structures were predicted by ^119Sn NMR spectroscopy. When these organotin(IV) complexes were tested against A498, EVSA-T, H226, IGROV, M19 MEL, MCF7 and WIDR human tumor cell lines, the average ID_50 values obtained were 55, 80 and 35 ng/ml for triphenyltin(IV) compounds 1–3, respectively. The most cytotoxic triphenyltin(IV) compound in the present report (3) with an average ID_50 value of around 35 ng/ml is found to be more cytotoxic for all the cell lines studied than doxorubicin, cisplatin, 5-fluorouracil and etoposide.
Tushar S. Basu Baul - One of the best experts on this subject based on the ideXlab platform.
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Amino acetate functionalized Schiff base organotin(IV) complexes as anticancer drugs: synthesis, structural characterization, and in vitro cytotoxicity studies
Investigational New Drugs, 2008Co-Authors: Tushar S. Basu Baul, Smita Basu, Anthony LindenAbstract:Potassium 2-{[(2 Z )-(3-hydroxy-1-Methyl-2-butenylidene)]amino}-4-Methyl-Pentanoate (L^1HK) and potassium 2-{[( E )-1-(2-hydroxyphenyl)alkylidene]amino}-4-Methyl-Pentanoates (L^2HK-L^3HK) underwent reactions with Ph_nSnCl_4-n ( n = 2 and 3) to give the amino acetate functionalized Schiff base organotin(IV) complexes [Ph_3SnLH]_ n (1–3) and [Ph_2SnL] (4), respectively. These complexes have been characterized by ^1H, ^13C, ^119Sn NMR, IR spectroscopic techniques in combination with elemental analyses. The crystal structures of 1 and 3 were determined. The crystal structures reveal that the complexes exist as polymeric chains in which the L-bridged Sn-atoms adopt a trans -R_3SnO_2 trigonal bipyramidal configuration with the Ph groups in the equatorial positions and the axial locations occupied by a carboxylate oxygen atom from one carboxylate ligand and the alcoholic or phenolic oxygen atom of the next carboxylate ligand in the chain. The carboxylate ligands coordinate in the zwitterionic form with the alcoholic/phenolic proton moved to the nearby nitrogen atom. The solution structures were predicted by ^119Sn NMR spectroscopy. When these organotin(IV) complexes were tested against A498, EVSA-T, H226, IGROV, M19 MEL, MCF7 and WIDR human tumor cell lines, the average ID_50 values obtained were 55, 80 and 35 ng/ml for triphenyltin(IV) compounds 1–3, respectively. The most cytotoxic triphenyltin(IV) compound in the present report (3) with an average ID_50 value of around 35 ng/ml is found to be more cytotoxic for all the cell lines studied than doxorubicin, cisplatin, 5-fluorouracil and etoposide.
Bojana B Zmejkovski - One of the best experts on this subject based on the ideXlab platform.
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palladium ii complexes with r2edda derived ligands part vi o o diisopropyl s s ethylenediamine n n di 2 4 Methyl Pentanoate dihydrochloride dihydrate and its palladium ii complex synthesis and characterization
Journal of The Serbian Chemical Society, 2013Co-Authors: Bojana B Zmejkovski, Tibor J Sabo, Goran N KaludjerovicAbstract:A new R2edda-type ester, O,O’-diisopropyl-(S,S)-ethylenediamine-N,N’-di-2-(4-Methyl)-Pentanoate dihydrochloride dihydrate, [(S,S)-H2iPr2eddl]Cl2∙2H2O, 1, and its palladium(II) complex, dichlorido(O,O’-diisopropyl-(S,S)-ethylenediamine-N,N’-di-2-(4-Methyl)Pentanoate)palla-dium(II) hemihydrate, [PdCl2{(S,S)-iPr2eddl}]∙0.5H2O, 2, were synthesized and characterized by elemental analysis, IR and NMR spectroscopy. As expected the palladium(II) complex is found in two from three diastereoisomeric forms (R,R), (S,S) and (R,S)≡(S,R). [Projekat Ministarstva nauke Republike Srbije, br. 172035]
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stereospecific ligands and their complexes part x synthesis characterization and in vitro antitumoral activity of platinum iv complexes with o o dialkyl s s ethylenediamine n n di 2 4 Methyl Pentanoate ligands
Inorganica Chimica Acta, 2012Co-Authors: Jelena M Vujic, Bojana B Zmejkovski, Goran N Kaluđerovic, Marija Milovanovic, Vladislav Volarevic, Nebojsa Arsenijevic, Tatjana Stanojkovic, Srecko R TrifunovicAbstract:Abstract Synthesis of four new platinum(IV) complexes 1 – 4 , with bidentate N , N ′-ligand precursors O , O ′-dialkyl esters (alkyl = ethyl, n -propyl, n -butyl and n -pentyl), of ( S , S )-ethylenediamine- N , N ′-di-2-(4-Methyl)pentanoic acid dihydrochloride [( S , S )-H 4 eddl]Cl 2 were reported. The composition of the novel platinum complexes was determined by elemental analysis and characterizations were performed by infrared, 1 H and 13 C NMR spectroscopy. DFT calculations indicate formation one ( R,R ) from three possible diastereoisomers ( S , S ; R , S ). Complexes 1 – 4 displayed potent anticancer activity. IC 50 values range from 0.74 to 70 μM, against tested cell lines, except for CLL cells. The antitumoral activity of 2 – 4 was found to be considerably stronger to Jurkat and K562. Cell cycle analysis of cell lines showed G1 arrest in the presence of analyzed complexes.
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palladium ii complexes with r2edda derived ligands part iii diisobutyl s s 2 2 1 2 ethanediyldiimino di 4 Methyl Pentanoate and its palladium ii complex synthesis and characterization
Journal of The Serbian Chemical Society, 2009Co-Authors: Bojana B Zmejkovski, Goran N Kaluđerovic, Santiago Gomezruiz, Tibor J SaboAbstract:A new R2edda-type ester, diisobutyl (S,S)-2,2'-(1,2-ethane-diyldi- imino)di(4-MethylPentanoate) dihydrochloride, ((S,S)-H2iBu2eddl)Cl2, 1, and its palladium(II) complex, dichloro(diisobutyl (S,S)-2,2'-(1,2-ethanediyldiimi- no)di(4-MethylPentanoate))palladium(II), (PdCl2{(S,S)-iBu2eddl}), 2, were syn- thesized and characterized by elemental analysis, as well as IR and NMR spec- troscopy. It was found that complex 2 was obtained as mixture of two diaste- reoisomers, observed in NMR spectra. The crystal structure of compound 1 was determined by X-ray diffraction studies and is described. The isolated crystals consisted of one dicationic species ((S,S)-H2iBu2eddl) 2+ and two Cl - .
A G Shmakov - One of the best experts on this subject based on the ideXlab platform.
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Comparative Analysis of the Chemical Structure of Ethyl Butanoate and Methyl Pentanoate Flames
Combustion Explosion and Shock Waves, 2018Co-Authors: A. M. Dmitriev, I E Gerasimov, D A Knyazkov, A G Shmakov, K. N. Osipova, O P KorobeinichevAbstract:The structure of premixed ethyl butanoate/O_2/Ar flames stabilized on a flat burner at atmospheric pressure was studied by molecular beam mass spectrometry. Mole fraction profiles of the reactants, stable products, and major intermediates and temperature profiles were obtained in flames of stoichiometric (φ = 1) and rich (φ = 1.5) combustible mixtures. Experimental data are analyzed and compared with previously obtained experimental and numerical data for Methyl Pentanoate flames. The structure of ethyl butanoate flames is simulated using a detailed literature chemical-kinetic mechanism for the oxidation of fatty acid esters. The experimental profiles are compared with the simulated ones, and the conversion pathways of ethyl butanoate are analyzed. Based on a comparative analysis of experimental and simulated data, the main shortcomings of the model presented in the literature are identified and possible ways are proposed to improve the model. The decomposition of ethyl butanoate and Methyl Pentanoate are discussed based on an analysis of their conversion pathways; similarities and characteristic differences between their oxidation processes due to the structural differences of the molecules of the fuels are outlined.
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the effect of Methyl Pentanoate addition on the structure of a non premixed counterflow n heptane o2 flame
Energy & Fuels, 2018Co-Authors: A G Shmakov, D A Knyazkov, T A Bolshova, A. M. Dmitriev, O P KorobeinichevAbstract:The influence of Methyl Pentanoate (MP) addition to n-heptane on the species pool in a nonpremixed counterflow flame fueled with n-heptane at atmospheric pressure has been investigated experimentally and numerically. Two non-premixed flames in counterflow configuration have been examined: (1) n-heptane/Ar (5.3%/94.7%) vs O2/Ar (24.1%/75.9%) and (2) n-heptane/MP/Ar (2.5%/2.5%/95%) vs O2/Ar (19.6%/80.4%). Both flames had similar strain rates and stoichiometric mixture fractions to allow an adequate comparison of their structures. The mole fraction profiles of the reactants, major products, and intermediates in both flames were measured using flame sampling molecular beam mass spectrometry. These experimental data were used for validation of a detailed chemical kinetic mechanism, which was proposed earlier for prediction of combustion characteristics of n-heptane/iso-octane/toluene/MP mixtures. The addition of MP to n-heptane reduced the flame temperature and the peak mole fractions of many flame intermediat...
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reduced chemical kinetic mechanism for Methyl Pentanoate combustion
Energy & Fuels, 2017Co-Authors: I E Gerasimov, A G Shmakov, T A Bolshova, Ivan A Zaev, Alexander V Lebedev, B V Potapkin, O P KorobeinichevAbstract:A reduced mechanism for the combustion of Methyl Pentanoate (MPe), consisting of 330 elementary reactions involving 92 species, has been developed based on the previously proposed combustion mechanism for MPe using the Mechanism Workbench software. The reduced model has been validated against experimental data on the structure of burner-stabilized stoichiometric and fuel-rich MPe/O2/Ar flames at pressures of 20 Torr and 1 atm. The modeling results for the full and reduced mechanisms are in good agreement for major flame species and for most of the intermediates, including hydrogen, methane, Methyl radical, ethylene, acetylene, propyne, butadiene, Methyl propenoate, and other intermediates. The proposed kinetic model also was validated against experimental data on MPe/air flame propagation velocities and extinction strain rates at atmospheric pressure as well as the autoignition delay times of stoichiometric MPe and air mixtures at T = 815 K and pressures of p = 10–18 bar.
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an experimental and kinetic modeling study of premixed laminar flames of Methyl Pentanoate and Methyl hexanoate
Zeitschrift für Physikalische Chemie, 2015Co-Authors: O P Korobeinichev, I E Gerasimov, D A Knyazkov, A G Shmakov, T A Bolshova, Nils Hansen, Charles K Westbrook, Guillaume Dayma, Bin YangAbstract:Detailed chemical structures of stoichiometric and rich premixed lam- inar flames of Methyl Pentanoate and Methyl hexanoate were investigated over a flat burner at 20 Torr and for Methyl Pentanoate at 1a tm. Molecular beam mass spectrometry was used with tunable synchrotron vacuum ultraviolet (VUV) pho- toionization for low pressure flames of both Methyl Pentanoate and Methyl hex- anoate, and soft electron-impact ionization was used for atmospheric pressure flames of Methyl Pentanoate. Mole fraction profiles of stable and intermediate species, as well as temperature profiles, were measured in the flames. A detailed chemical kinetic high temperature reaction mechanism for small alkyl ester oxi- dation was extended to include combustion of Methyl Pentanoate and Methyl hex- anoate, and the resulting model was used to compare computed values with ex- perimentally measured values. Reaction pathways for both fuels were identified, with good agreement between measured and computed species profiles. Implica- tions of these results for future studies of larger alkyl ester fuels are discussed.
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the effect of Methyl Pentanoate addition on the structure of premixed fuel rich n heptane toluene flame at atmospheric pressure
Combustion and Flame, 2015Co-Authors: A. M. Dmitriev, A G Shmakov, D A Knyazkov, T A Bolshova, O P KorobeinichevAbstract:Abstract The effect of adding Methyl Pentanoate (MP) on the species pool in a rich premixed flame fueled by n-heptane/toluene blend (7/3 by volume of liquids) at atmospheric pressure is investigated. The emphasis of this work is on the effect of MP on the concentrations of intermediates, which are precursors of polycyclic aromatic hydrocarbons (PAH), in order to understand the processes responsible for reduction of concentration of PAH when biodiesel is added to diesel fuel in combustion devices. Two premixed fuel-rich n-heptane/toluene/О2/Ar (2.29/1.36/21.36/75%) and n-heptane/toluene/MP/О2/Ar (1.26/0.75/2.00/21.355/75%, 50% of liquid MP in liquid fuel mixture of n-heptane and toluene) fuel-rich flames with the same equivalence ratio φ = 1.75 were stabilized on a flat burner at 1 atm. Molecular beam mass spectrometric measurements of mole fraction profiles of reactants, the major products and many intermediate species were performed. The experimental profiles were compared with those calculated using a detailed chemical kinetic mechanism, which was a combination of two detailed mechanisms proposed earlier in the literature for combustion of n-heptane/iso-octane/toluene mixture and for MP oxidation, respectively. Addition of MP was found to reduce mole fractions of many intermediates, which play an important role in formation of PAH, specifically, benzene, cyclopentadienyl, acetylene, propargyl, and vinylacetylene. Analysis of the reaction pathways responsible for formation of naphthalene, a typical representative of small PAH, was performed in order to elucidate the chemical effect of MP addition on its formation. To ascertain the effect of MP addition on the primary reactions of consumption of n-heptane and toluene, the analysis of the relative contributions of these reactions to the total rate of consumption of the fuels was carried out.