Article
Engineering, Environmental
Lan Lan, Nan Lu, Jia-Cheng Yin, Qiang Gao, Feifan Lang, Ying-Hui Zhang, Hong-Xiang Nie, Na Li, Xian-He Bu
Summary: A Co-based metal-organic framework (Co-MOF) with abundant selective binding sites demonstrates high efficiency in separating C3H8 and C2H6 from natural gas. It exhibits remarkable adsorption capacities for C3H8 and C2H6 while adsorbing only a low amount of CH4. The Co-MOF shows excellent cycling stability and has the potential to be a promising adsorbent for natural gas purification.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Energy & Fuels
Guobiao Zhang, Youhong Sun, Bing Li, Yifeng Shen, Yun Qi
Summary: Research has found that in the dissociation of mixed hydrates, CH4 and C2H6 are preferentially released over C3H8. Gas sweep method can continue the decomposition of mixed hydrates and recover more C3H8 at the beginning. The formation and decomposition of the C3H8-rich hydrate shell may control the decomposition rate of mixed hydrates.
Article
Biochemistry & Molecular Biology
Aleksandr S. Tanichev, Dmitry V. Petrov
Summary: Raman spectroscopy shows promise for natural gas analysis. This study measured the broadening coefficients for methane lines perturbed by propane, n-butane, and isobutane at room temperature. Neglecting the broadening effects on the methane spectrum by the pressure of C-2-C-6 alkanes leads to estimation errors in measuring the concentration of oxygen and carbon dioxide. The obtained data can improve the accuracy of natural gas analysis by Raman spectroscopy.
Article
Engineering, Chemical
Pengtao Guo, Miao Chang, Tongan Yan, Yuxiao Li, Dahuan Liu
Summary: The metal-organic framework Ni(HBTC)(bipy) has shown efficient separation of the C3H8/C2H6/CH4 mixture with high adsorption capacity and selectivity. Experimental and theoretical results demonstrate its promising potential for applications in natural gas purification.
CHINESE JOURNAL OF CHEMICAL ENGINEERING
(2022)
Article
Engineering, Chemical
Danxia Lin, Shi Tu, Liang Yu, Yinuo Yuan, Ying Wu, Xin Zhou, Zhong Li, Qibin Xia
Summary: A novel porous metal-organic framework (MOF) Cu-IPA was reported and its efficient capture ability of ethane and propane at low concentrations was investigated. Cu-IPA exhibited high capacities for C2H6 and C3H8, indicating strong adsorption affinities. The excellent CH4/C2H6/C3H8 separation performance of Cu-IPA can be attributed to its appropriate pore size and abundant accessible oxygen atoms.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Min Ding, Qian Wang, Hongtao Cheng, Junfeng Bai
Summary: A ternary flu topological metal-organic framework with high selectivity for removing impurities such as C3H8 and C2H6 from pipeline natural gas has been successfully synthesized.
Article
Thermodynamics
Chenlin Chen, Zhihua Wang, Zuochao Yu, Xinlu Han, Yong He, Yanqun Zhu, Alexander A. Konnov
Summary: This study investigates the potential flame enhancement method in plasma-assisted combustion using ozone as an additive. The results show that ozone addition significantly affects the burning velocity of premixed ammonia gases, especially under fuel-rich conditions. The effects of ozone addition on the laminar burning velocity were experimentally and numerically investigated under various equivalence ratios.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2023)
Article
Engineering, Chemical
Zine Labidine Messaoudani, Mahar Diana Hamid, Yajue Wu, Che Rosmani Che Hassan
Summary: Experimental work investigated flame stability limits of H-2 + C3H8, H-2 + C2H6, and H-2 + CH4 jet flames, showing that increasing hydrogen composition increases stability limits. H-2 + C3H8 jet flames could be lifted or blown out at a lower exit velocity compared to H-2 + C2H6 and H-2 + CH4 jet flames at similar hydrogen concentrations. The stability limits of hydrogen-hydrocarbon jet flames start to rapidly increase at specific hydrogen volumetric compositions.
BRAZILIAN JOURNAL OF CHEMICAL ENGINEERING
(2022)
Article
Energy & Fuels
Wang Kan, Zhang Xue, Zhou Zun, Hu Qianqian, Zhou Mingjun, Xing Ji
Summary: This study experimentally investigated the explosive behavior of associated gases in an explosion vessel, and analyzed the factors influencing the explosion characteristics and the inhibitory effect of CO2 gas. The results showed that a small amount of C2H6/C3H8 could promote the explosive characteristics of CH4, while the addition of CO2 gas decreased the flame propagation velocity of the CH4/C2H6/C3H8 mixture explosion. These findings are important for eliminating potential risks and providing safety management.
CHEMISTRY AND TECHNOLOGY OF FUELS AND OILS
(2022)
Article
Chemistry, Physical
P. Rezania, V Ranjbar, K. Nasrifar
Summary: By utilizing Henry's law constant, the method successfully predicted the solubility of gases in water, with the PR equation of state showing the best performance and accuracy comparable to pure gas solubilities.
JOURNAL OF SOLUTION CHEMISTRY
(2021)
Article
Biochemical Research Methods
Seny Keita, Sonia Noirez, Guillaume Berthe, Agnes Vinsot, Byeong Seok Kim, Matthieu Mascle, Melanie Lundy, Bruno Garcia
Summary: A gas monitoring station consisting of an electron impact quadrupole mass spectrometer and an infrared laser spectroscope was developed for continuous monitoring of a wide range of gaseous molecules in a confined environment. The method allows the measurement of various gases and has been validated by comparing with standard gas cylinders.
RAPID COMMUNICATIONS IN MASS SPECTROMETRY
(2023)
Article
Chemistry, Physical
Gloria Mazzone, Bruna Clara De Simone, Tiziana Marino, Nino Russo
Summary: Density functional theory and time-dependent (TDDFT) calculations were used to study the photophysical properties of bisarylselanylbenzo-2,1,3-selenadiazoles derivatives, showing that these compounds can produce singlet oxygen and other cytotoxic species.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Inorganic & Nuclear
Leonor Maria, Nuno A. G. Bandeira, Joaquim Marcalo, Isabel C. Santos, Ana S. D. Ferreira, Jose R. Ascenso
Summary: The reaction in acetonitrile of [U(kappa(6)-{((t-ArO)-Ar-Bu-Ar-2)(2)Me-2-cyclam})I][I] with NaNO2 yielded the uranyl complex [UO2{((t-ArO)-Ar-Bu-Ar-2)(2)Me-2-cyclam}] with 31% yield, which was fully characterized by single-crystal X-ray diffraction. Density functional theory and NBO analysis were used to evaluate the covalency within the U=E bonds and investigate the bonding properties of the complexes. The N-15 labeled complexes were prepared and analyzed by solution N-15 NMR spectroscopy, showing that the N-15 chemical shift can be used as a probe for the covalency of the U=NR bond.
INORGANIC CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Maciej Spiegel, Tiziana Marino, Mario Prejano, Nino Russo
Summary: This study computationally predicted the antioxidant capability of scutellarein, a flavonoid, by considering its reaction with the OOH radical in both lipid-like and water environments. The results show that scutellarein has a scavenging power similar to Trolox against the hydroperoxyl radical.
Article
Biochemistry & Molecular Biology
Romina Castaneda-Arriaga, Adriana Perez-Gonzalez, Tiziana Marino, Nino Russo, Annia Galano
Summary: Phenolic acids in nopal can prevent the formation of hydroxyl free radicals by chelating copper ions, thereby reducing the harmful effects caused by oxidative stress.
Article
Chemistry, Physical
Marta Erminia Alberto, Bruna Clara De Simone, Tiziana Marino, Marirosa Toscano, Nino Russo
Summary: Thionation of carbonyl groups in known dyes has proven to enhance singlet oxygen production and shift the absorption band, suggesting a potential strategy for developing heavy-atom-free photosensitizers for photodynamic therapy (PDT). In this study, the effect of sulfur and selenium substitution for oxygen in the oxo-4-dimethylamino-1,8-naphthalimide molecule was investigated. The thio- and seleno-derivatives were found to allow for multiple intersystem crossing pathways, leading to increased singlet oxygen production. Moreover, the transition from a (1)pi pi* to a (1)n pi* state in the selenium derivative was crucial for reaching clinically useful regions of the spectrum. These findings suggest that selenium-for-oxygen substitution could be a promising strategy for developing more suitable PDT agents and advancing heavy-atom-free photosensitizers.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Multidisciplinary
Bruna Clara De Simone, Gloria Mazzone, Marirosa Toscano, Nino Russo
Summary: This study used computational methods to determine the important photophysical properties of hypericin and its heavy atom derivatives for photodynamic therapy. The results showed that these compounds have favorable properties for use in this therapy.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Mario Prejano, Marta Erminia Alberto, Bruna Clara De Simone, Tiziana Marino, Marirosa Toscano, Nino Russo
Summary: The effect of sulfur and selenium replacement in the DMNP molecule on its photophysical properties has been investigated using density functional theory (DFT). Computed structural parameters, excitation energies, singlet-triplet energy gaps (?ES-T), and spin-orbit coupling constants (SOC) suggest an enhanced probability of intersystem crossing (ISC) in the thio- and seleno-derivatives, leading to increased singlet oxygen quantum yields. Additionally, electron transfer mechanisms indicating dual Type I/Type II activity were found for all compounds.
Article
Chemistry, Multidisciplinary
Ana F. F. Lucena, Leonor Maria, John K. K. Gibson, Joaquim Marcalo
Summary: Gas-phase experiments were conducted to study the basic interactions between the uranyl(VI) ion and selected amino acids using electrospray ionization quadrupole ion trap mass spectrometry. The results revealed that the binding strength of neutral amino acids to uranyl decreased in the order His > Asp > Cys > Gly, similar to their proton affinities. In negative ion mode, the dissociation tendency of the amino acids was found to be Gly >> His ≈ Cys > Asp, indicating enhanced binding to uranyl of the doubly deprotonated amino acids formed in CID.
APPLIED SCIENCES-BASEL
(2023)
Article
Chemistry, Inorganic & Nuclear
Jing Su, Yu Gong, Enrique R. Batista, Ana F. Lucena, Leonor Maria, Joaquim Marcalo, Michael J. Van Stipdonk, Giel Berden, Jonathan Martens, Jos Oomens, John K. Gibson, Ping Yang
Summary: This study reports a series of actinyl complexes with a N,S-donor redox-active ligand, which can stabilize different oxidation states of radioactive elements. These complexes are isolated and characterized in the gas phase, and high-level electronic structure studies are conducted. These findings are critical for separation science towards sustainable nuclear energy.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Nuno A. G. Bandeira, Joaquim Marcalo
Summary: A quantum chemical survey on radon and xenon tetroxides (NgO(4), Ng = Xe, Rn) is conducted, and the energetics of their explosive decomposition back to elemental states are compared. It is found that T-d symmetric RnO4 has a minimum energy structure, but its standard enthalpy of formation is 88.6 kJ mol(-1) higher than XeO4. The higher instability is attributed to the inert pair effect. This study confirms the extension of high-valent chemical trends of the sixth period of groups 13-15 to group 18.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Chemistry, Inorganic & Nuclear
Leonor Maria, Joaquim Marcalo
Summary: This review article introduces the synthesis, structure, bonding, and reactivity of uranium complexes, with a focus on those containing a linear core that is isoelectronic to uranyl ions. The article highlights the ability of these complexes to form multiple bonds with ligands.
Article
Chemistry, Physical
Maciej Spiegel, Tiziana Marino, Mario Prejano, Nino Russo
Summary: In this study, the scavenging activity against OOH radicals and the copper-chelating ability of two newly synthesized compounds (L1 and L2) as potential agents for Alzheimer's disease were investigated. The results showed that L1 exhibited higher efficacy in scavenging radicals and chelating copper.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Sandrina Oliveira, Nuno A. G. Bandeira, Joao P. Leal, Leonor Maria, Jose M. Carretas, Bernardo Monteiro, Joaquim Marcalo
Summary: A new interaction between Kr and SF6 has been discovered, resulting in the formation of a new ion complex [KrSF5](+). Computational studies indicate that [KrSF5](+) is relatively stable. The reaction of Xe+ with SF6 is thermodynamically unfavorable and was not observed in the mass spectrometry experiments.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Organic
Maria I. L. Soares, Clara S. B. Gomes, M. Conceicao Oliveira, Joaquim Marcalo, Teresa M. V. D. Pinho e Melo
Summary: A new synthetic methodology using DABCO-catalyzed reaction has been developed to synthesize 5H-chromeno[3,4-b]pyridine derivatives with moderate to good yields (30-76%). Mechanistic studies by mass spectrometry helped identify key intermediates in the reaction mechanism, providing insights into the process.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Leonor Maria, Nuno A. G. Bandeira, Joaquim Marcalo, Isabel C. Santos, Ana S. D. Ferreira, Jose R. Ascenso
Summary: This study investigated the covalency levels of U=E bonds in two uranium complexes using experimental and theoretical methods, as well as the N-15 chemical shifts as a probe for bond covalency. Results show the influence of different ligands and functional groups on covalency.
INORGANIC CHEMISTRY
(2022)