Artëm E Masunov | University of Central Florida (original) (raw)
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Papers by Artëm E Masunov
Combustion and Flame, 2020
Vestnik Moskovskogo universiteta. Seriâ 2, Himiâ/Vestnik Moskovskogo universiteta. Seriâ Himiâ, Jul 2, 2024
ChemInform, Aug 19, 2010
ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was e... more ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
Combustion and Flame, Sep 1, 2023
Energy & Fuels, Nov 3, 2016
Journal of Chemical Physics, Jun 7, 2009
Journal of Cluster Science, Jun 16, 2022
Journal of Physical Chemistry A, Jul 23, 2021
About 9000 structures of magnesium clusters Mgn (n = 2-13) generated via different methods were o... more About 9000 structures of magnesium clusters Mgn (n = 2-13) generated via different methods were optimized at the DFT levels in order to estimate the number of all possible stable structures that can exist for the given cluster size (∼820,000 PES points were explored in total). It was found that the number of possible cluster isomers N quickly grows with a number of atoms n; however, it is significantly lower than the number of possible nonisomorphic graph structures, which can be drawn for the given n. At the DFT potential energy surface, we found only 543 local minima corresponding to the isomers of Mg2-Mg13. The number of isomers obtained in the DFT optimizations grows with n approximately as n4, whereas the N values extrapolated to the infinite generation process grow as n8. The cluster geometries obtained from the global DFT optimization were then used to adjust two empirical potentials of Gupta type (GP) and modified Sutton-Chen type (SCG3) describing the interactions between the magnesium atoms. Using these potentials, the extensive sets of structures Mg2-Mg55 (up to 30,000 clusters for each n) were optimized to obtain the dependence of the cluster isomer count on n in the continuous range of n = 2-30 and for selected n up to n = 55. It was found that the SCG3 potential, which is closer to the DFT results, gives a number of possible isomers growing as approximately n8.9, whereas GP potential results in the n4.3 dependence.
Journal of Physical Chemistry A, Jul 7, 2021
The 4-hydroxypyrrolidine-2-carboxanilide podand salt demonstrates catalytic activity in asymmetri... more The 4-hydroxypyrrolidine-2-carboxanilide podand salt demonstrates catalytic activity in asymmetric Biginelli reaction. The systematic search for prevalent conformational state of the cation was carried out by computer simulations in combination with one- and two-dimensional NMR experiments. For that purpose, we proposed a novel algorithm for the generation and selection of conformers based on molecular dynamics and clustering in the space of principal components. The search had found an important trend of the podand to form a pseudocyclic structure with a horseshoe-shaped conformation of the oligooxyethylene fragment. This conformation is stabilized by different types of intramolecular hydrogen bonds between the acidic and basic centers of the two 4-hydroxypyrrolidine-2-carboxanilide residuals (branches). The proposed approach had made it possible to identify the major structural factors, providing a correlation between the calculated and experimental chemical shifts of hydrogen atoms in the 1H NMR spectra of the protonated podand.
Journal of Physical Chemistry A, Mar 29, 2019
Materials Advances
Push–pull chromophores exhibit useful electro-optic (EO) properties that have the potential to si... more Push–pull chromophores exhibit useful electro-optic (EO) properties that have the potential to significantly improve non-linear EO applications ranging from telecommunications to quantum informatics.
Crystal Growth & Design
Crystal Growth & Design, 2020
The Journal of Physical Chemistry A, 2018
Pyrolysis and oxidation of triethyl phosphate (TEP) were performed in the reflected shock region ... more Pyrolysis and oxidation of triethyl phosphate (TEP) were performed in the reflected shock region at temperatures of 1462-1673 K and 1213-1508 K, respectively, and at pressures near 1.3 atm. CO concentration time histories during the experiments were measured using laser absorption spectroscopy at 4580.4 nm. Experimental CO yields were compared with model predictions using the detailed organophosphorus compounds (OPC) incineration mechanism from the Lawrence Livermore National Lab (LLNL). The mechanism significantly underpredicts CO yield in TEP pyrolysis. During TEP oxidation, predicted rate of CO formation was significantly slower than the experimental results. Therefore, a new improved kinetic model for TEP combustion was developed, which was built upon the AramcoMech2.0 mechanism for C0-C2 chemistry and the existing LLNL submechanism for phosphorus chemistry. Thermochemical data of 40 phosphorus (P)-containing species were reevaluated, either using recently published group values for P-containing species or by quantum chemical calculations (CBS-QB3). The new improved model is in better agreement with the experimental CO time histories within the temperature and pressure conditions tested in this study. Sensitivity analysis was used to identify important reactions affecting CO formation, and future experimental/theoretical studies on kinetic parameters of these reactions were suggested to further improve the model. To the best of our knowledge, this is the first study of TEP kinetics in a shock tube under these conditions and the first time-resolved laser-based species time history data during its pyrolysis and oxidation.
Journal of Dispersion Science and Technology, 2018
The Journal of Physical Chemistry A, 2017
Volume 3: Coal, Biomass and Alternative Fuels; Cycle Innovations; Electric Power; Industrial and Cogeneration; Organic Rankine Cycle Power Systems, 2016
Journal of Luminescence, 2017
Abstract The steady-state and time-resolved linear spectral properties, two-photon absorption spe... more Abstract The steady-state and time-resolved linear spectral properties, two-photon absorption spectra and fast relaxation processes in the excited states of styryl base-type derivatives were investigated. The nature of linear absorption, fluorescence and excitation anisotropy spectra were analyzed in solvents of different polarity at room temperature and specific dependence of the solvatochromic behavior on the donor-acceptor strength of the terminal substituents was shown. Two-photon absorption (2PA) efficiency of styryl dye bases was determined in a broad spectral range using two-photon induced fluorescence technique, and cross-sections maxima of ~ 100 GM were found. The excited state absorption (ESA) and fast relaxation processes in the molecular structures were investigated by transient absorption femtosecond pump-probe methodology. The role of twisted intramolecular charge transfer (TICT) effect in the excited state of styryl dye base with dimethylamino substituent was shown. The experimental spectroscopic data were also verified by quantum chemical calculations at the Time Dependent Density Functional Theory level, combined with a polarizable continuum model.
Combustion and Flame, 2020
Vestnik Moskovskogo universiteta. Seriâ 2, Himiâ/Vestnik Moskovskogo universiteta. Seriâ Himiâ, Jul 2, 2024
ChemInform, Aug 19, 2010
ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was e... more ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
Combustion and Flame, Sep 1, 2023
Energy & Fuels, Nov 3, 2016
Journal of Chemical Physics, Jun 7, 2009
Journal of Cluster Science, Jun 16, 2022
Journal of Physical Chemistry A, Jul 23, 2021
About 9000 structures of magnesium clusters Mgn (n = 2-13) generated via different methods were o... more About 9000 structures of magnesium clusters Mgn (n = 2-13) generated via different methods were optimized at the DFT levels in order to estimate the number of all possible stable structures that can exist for the given cluster size (∼820,000 PES points were explored in total). It was found that the number of possible cluster isomers N quickly grows with a number of atoms n; however, it is significantly lower than the number of possible nonisomorphic graph structures, which can be drawn for the given n. At the DFT potential energy surface, we found only 543 local minima corresponding to the isomers of Mg2-Mg13. The number of isomers obtained in the DFT optimizations grows with n approximately as n4, whereas the N values extrapolated to the infinite generation process grow as n8. The cluster geometries obtained from the global DFT optimization were then used to adjust two empirical potentials of Gupta type (GP) and modified Sutton-Chen type (SCG3) describing the interactions between the magnesium atoms. Using these potentials, the extensive sets of structures Mg2-Mg55 (up to 30,000 clusters for each n) were optimized to obtain the dependence of the cluster isomer count on n in the continuous range of n = 2-30 and for selected n up to n = 55. It was found that the SCG3 potential, which is closer to the DFT results, gives a number of possible isomers growing as approximately n8.9, whereas GP potential results in the n4.3 dependence.
Journal of Physical Chemistry A, Jul 7, 2021
The 4-hydroxypyrrolidine-2-carboxanilide podand salt demonstrates catalytic activity in asymmetri... more The 4-hydroxypyrrolidine-2-carboxanilide podand salt demonstrates catalytic activity in asymmetric Biginelli reaction. The systematic search for prevalent conformational state of the cation was carried out by computer simulations in combination with one- and two-dimensional NMR experiments. For that purpose, we proposed a novel algorithm for the generation and selection of conformers based on molecular dynamics and clustering in the space of principal components. The search had found an important trend of the podand to form a pseudocyclic structure with a horseshoe-shaped conformation of the oligooxyethylene fragment. This conformation is stabilized by different types of intramolecular hydrogen bonds between the acidic and basic centers of the two 4-hydroxypyrrolidine-2-carboxanilide residuals (branches). The proposed approach had made it possible to identify the major structural factors, providing a correlation between the calculated and experimental chemical shifts of hydrogen atoms in the 1H NMR spectra of the protonated podand.
Journal of Physical Chemistry A, Mar 29, 2019
Materials Advances
Push–pull chromophores exhibit useful electro-optic (EO) properties that have the potential to si... more Push–pull chromophores exhibit useful electro-optic (EO) properties that have the potential to significantly improve non-linear EO applications ranging from telecommunications to quantum informatics.
Crystal Growth & Design
Crystal Growth & Design, 2020
The Journal of Physical Chemistry A, 2018
Pyrolysis and oxidation of triethyl phosphate (TEP) were performed in the reflected shock region ... more Pyrolysis and oxidation of triethyl phosphate (TEP) were performed in the reflected shock region at temperatures of 1462-1673 K and 1213-1508 K, respectively, and at pressures near 1.3 atm. CO concentration time histories during the experiments were measured using laser absorption spectroscopy at 4580.4 nm. Experimental CO yields were compared with model predictions using the detailed organophosphorus compounds (OPC) incineration mechanism from the Lawrence Livermore National Lab (LLNL). The mechanism significantly underpredicts CO yield in TEP pyrolysis. During TEP oxidation, predicted rate of CO formation was significantly slower than the experimental results. Therefore, a new improved kinetic model for TEP combustion was developed, which was built upon the AramcoMech2.0 mechanism for C0-C2 chemistry and the existing LLNL submechanism for phosphorus chemistry. Thermochemical data of 40 phosphorus (P)-containing species were reevaluated, either using recently published group values for P-containing species or by quantum chemical calculations (CBS-QB3). The new improved model is in better agreement with the experimental CO time histories within the temperature and pressure conditions tested in this study. Sensitivity analysis was used to identify important reactions affecting CO formation, and future experimental/theoretical studies on kinetic parameters of these reactions were suggested to further improve the model. To the best of our knowledge, this is the first study of TEP kinetics in a shock tube under these conditions and the first time-resolved laser-based species time history data during its pyrolysis and oxidation.
Journal of Dispersion Science and Technology, 2018
The Journal of Physical Chemistry A, 2017
Volume 3: Coal, Biomass and Alternative Fuels; Cycle Innovations; Electric Power; Industrial and Cogeneration; Organic Rankine Cycle Power Systems, 2016
Journal of Luminescence, 2017
Abstract The steady-state and time-resolved linear spectral properties, two-photon absorption spe... more Abstract The steady-state and time-resolved linear spectral properties, two-photon absorption spectra and fast relaxation processes in the excited states of styryl base-type derivatives were investigated. The nature of linear absorption, fluorescence and excitation anisotropy spectra were analyzed in solvents of different polarity at room temperature and specific dependence of the solvatochromic behavior on the donor-acceptor strength of the terminal substituents was shown. Two-photon absorption (2PA) efficiency of styryl dye bases was determined in a broad spectral range using two-photon induced fluorescence technique, and cross-sections maxima of ~ 100 GM were found. The excited state absorption (ESA) and fast relaxation processes in the molecular structures were investigated by transient absorption femtosecond pump-probe methodology. The role of twisted intramolecular charge transfer (TICT) effect in the excited state of styryl dye base with dimethylamino substituent was shown. The experimental spectroscopic data were also verified by quantum chemical calculations at the Time Dependent Density Functional Theory level, combined with a polarizable continuum model.
Journal of the American Chemical Society, 2001
... s^ern2nclex, ^,X<, (pr2nci8co Xl>, 1952- 1ntroc1uction to peNurb2tion tneorv in qu2ntum... more ... s^ern2nclex, ^,X<, (pr2nci8co Xl>, 1952- 1ntroc1uction to peNurb2tion tneorv in qu2ntum mecnllnic8/pr2nci8co ^l. pernänclex, p, cm, lnclucle8 biblioßr2pnic2l ...
We found unexpected near infrared (NIR) photo response in CdSe nanocrystal superlattice film anne... more We found unexpected near infrared (NIR) photo response in CdSe nanocrystal superlattice film annealed above 400 C in air. The current voltage characteristic measured in a planer device geometry show a large increase in NIR current over dark current. The calculated external ...
