Article
Biochemistry & Molecular Biology
Artem A. Medvedev, Alexander L. Kustov, Daria A. Beldova, Konstantin B. Kalmykov, Mikhail Yu. Mashkin, Anastasia A. Shesterkina, Sergey F. Dunaev, Leonid M. Kustov
Summary: This study aimed to investigate the influence of iron deposition conditions on the surface of hydrolytic lignin on the process of CO2-assisted conversion. The results showed that all prepared samples demonstrated higher conversion rates compared to pure lignin in the carbon dioxide-assisted conversion process.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Engineering, Environmental
Qiang Lu, Rui Guo, Hang Zhang, Jie-Ping Wang, Ting Lu, Guang-Yue Li, Ying-Hua Liang
Summary: This study investigates the catalytic mechanism of sodium in coke gasification through a combination of experimental and theoretical methods. The results show that sodium not only reduces the activation energy for initial carbon layer oxidation, but also inhibits carbon matrix reconstruction, thereby promoting the production of CO molecules.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Xiu Liu, Allan Hua Heng Sim, Chunyan Fan
Summary: A systematic study was conducted on the behavior of carbon dioxide in wedge pores under subcritical conditions. The study focused on the effects of temperature and pore geometry on the adsorption behavior, and found that the structure of the adsorbates and the width of the pore play important roles in the stepwise adsorption behavior.
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Tao Wang, Xiangyang Liu, Jimin Xu, Waheed Afzal, Maogang He
Summary: This study investigated the gasification of softwood lignin in a supercritical carbon dioxide environment using platinum nanoparticles as catalysts. The results showed that the addition of catalyst increased the amount of CO2 cracking, the production of H-2 and CO molecules, and the reaction rate.
JOURNAL OF CO2 UTILIZATION
(2022)
Article
Energy & Fuels
Artem A. Medvedev, Daria A. Beldova, Konstantin B. Kalmykov, Alexey Kravtsov, Marina A. Tedeeva, Leonid M. Kustov, Sergey F. Dunaev, Alexander L. Kustov
Summary: In this study, hydrolysis lignin with nickel compounds deposited on the surface was prepared and its catalytic activity in the carbon dioxide conversion process was evaluated. The study found that the obtained catalytic system significantly increased the CO2 conversion rate. Various physico-chemical analysis methods were used to study the material in detail.
Article
Environmental Sciences
B. Galzerano, P. Aprea, L. Verdolotti, M. Salzano de Luna, C. Ascione, D. Caputo, M. Lavorgna, E. Migliore, B. Liguori
Summary: The study of potential applications of multifunctional materials for environmental remediation is a key goal in materials engineering. Multifunctional porous materials incorporate different functionalities for various uses. Addition of different carbonaceous nanofillers can enhance the adsorption capacity of the adsorbent for Cd2+.
Article
Energy & Fuels
Juan C. Maya, Robert Macias, Carlos A. Gomez, Farid Chejne
Summary: A novel mathematical model for coal char gasification with CO2 was developed, considering non-uniform pore size distribution and various influencing factors. Critical parameters were found to be related to the microstructure of coal char and not significantly varied between different samples. As diffusional limitation increases, fragmentation occurs earlier in the reaction process due to the appearance of porosity gradients within the particle.
Article
Environmental Sciences
Natalia Gabriele Camparotto, Gustavo Rocha Paixa, Giani de Vargas Briao, Rafael L. Oliveira, Patricia Prediger, Melissa Gurgel Adeodato Vieira
Summary: Mesoporous doped-carbons were synthesized from natural sources sucrose, boric acid, and cyanamide, resulting in B- or N-doped carbon materials. Extensive characterization confirmed the tridimensional doped porous structure of the materials. B-MPC and N-MPC exhibited high specific surface areas above 1000 m(2)/g. Adsorption assays using diclofenac sodium and paracetamol as model pollutants showed removal capacities of 78 and 101 mg.g(-1), respectively. The adsorption process was governed by external and intraparticle diffusion and multilayer formation, attributed to strong adsorbent/adsorbate interactions. Hydrogen bonds and Lewis acid-base interactions were identified as the main attractive forces through DFT-based calculations and experimental assays.
ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Jiuhui Han, Isaac Johnson, Zhen Lu, Akira Kudo, Mingwei Chen
Summary: The study reported quantitative measurements of sodium storage in low-temperature dealloyed hard carbon with a tunable structure, revealing different mechanisms of sodium adsorption and intercalation in various voltage regions. This provides essential insights for designing advanced sodium-ion battery anodes.
Article
Energy & Fuels
Theint Theint Htet, Zhiming Yan, Stephen Spooner, Volkan Degirmenci, Koen Meijer, Zushu Li
Summary: The HIsarna ironmaking process is an innovative technology aiming to reduce the carbon footprint of the steel industry. The study investigated the gasification reactivity of carbon black compared to carbonaceous materials used in the process, finding that morphology plays a dominant role in influencing reactivity.
Article
Energy & Fuels
Ge Kong, Xin Zhang, Kejie Wang, Linling Zhou, Jin Wang, Xuesong Zhang, Lujia Han
Summary: This study proposed a new concept of co-gasification integrated with inline steam reforming to improve the production of tunable H2/CO syngas and tar abatement. The use of self-derived gasification/co-gasification carbon materials (G/CGCMs) and a binary mixture of wheat straw and sewage sludge as feedstock resulted in higher gas yield, H2 yield, and syngas yield. The addition of sewage sludge also provided sufficient alkali metals and alkaline earth metals for catalytic cracking and reforming of intermediate tar.
Article
Chemistry, Applied
Anna Trubetskaya, Andrew J. Hunt, Vitaliy L. Budarin, Thomas M. Attard, Jens Kling, Gerrit R. Surup, Mehrdad Arshadi, Kentaro Umeki
Summary: Supercritical carbon dioxide extraction is effective in generating soot particles with fullerene-like structure and increasing syngas yield. The high yields of extractives can lead to sustainable production of high-value chemicals and have significant potential in integrating extraction process into biorefinery.
FUEL PROCESSING TECHNOLOGY
(2021)
Article
Multidisciplinary Sciences
Branislav Stankovic, Iranzu Barbarin, Oihane Sanz, Radmila Tomovska, Fernando Ruiperez
Summary: This study investigates the combination of graphene oxide (GO) and functionalized waterborne polymer particles as versatile and promising candidates for CO2 capture. Through density functional theory (DFT) calculations, the interactions of these composite materials with CO2 and N-2 molecules are explored to select the most efficient functional monomers. The results show that the selection of polymer functionalities significantly affects the CO2 capture performance. This research also highlights the potential of DFT calculations for efficiently selecting the best functionalization of composite materials for selective CO2 capture.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Physical
Emilia Olsson, Jonathon Cottom, Heather Au, Maria-Magdalena Titirici, Qiong Cai
Summary: The functionalization of hard carbons in alkali metal ion batteries can improve the adsorption of lithium, sodium, and potassium, thereby enhancing the performance of carbonaceous anodes. The morphology of the functionalized carbon systems plays a critical role in the charge/discharge behavior.
Article
Chemistry, Multidisciplinary
Lianyu Li, Bo Gao, Song Xu, Qun Xu
Summary: Through the effect of supercritical carbon dioxide (SC CO2), cubic SrTiO3 is converted to tetragonal, leading to significant ferromagnetic enhancement. This work suggests that magnetic optimization can be achieved from SC CO2-induced electronic structure modulation.
Article
Physics, Multidisciplinary
Ibraheem Nasser, Cesar Martinez-Flores, Mostafa Zeama, Rubicelia Vargas, Jorge Garza
Summary: The study investigates the Tsallis entropies as a function of the Tsallis index q and screening parameter mu in position space for the ground state of the helium atom. Different potentials and wave functions are used to characterize the electron-electron repulsion results, with a focus on calculating one- and two-electron charge densities. Additionally, a modified Tsallis index is proposed and calculated to predict the optimal q value in the combined potentials, finding that 0.5 <= q < 1.0.
Article
Chemistry, Physical
Juan Tapia-P, Jaime Gallego, Juan F. Espinal
Summary: The study shows that the higher the calcination temperature, the lower the catalytic activity, which is correlated with oxygen mobility, surface defects, and surface concentration of manganese or cobalt species. There is a crystalline phase change in the solids when the calcination temperature increases from 500 to 600 degrees Celsius. High catalytic activity observed at low temperatures remains even if calcined below 600 degrees Celsius, implying the possibility of amorphous species having catalytic activity that do not require a well-structured perovskite.
Article
Chemistry, Physical
Maria Fernanda Manrique-de-la-Cuba, Luis Leyva-Parra, Diego Inostroza, Badhin Gomez, Alejandro Vasquez-Espinal, Jorge Garza, Osvaldo Yanez, William Tiznado
Summary: This study demonstrates the feasibility of assembling silicon-based nanostructures from aromatics clusters as building blocks.
Article
Optics
Cesar Martinez-Flores, Michael-Adan Martinez-Sanchez, Rubicelia Vargas, Jorge Garza
Summary: The study utilizes a finite difference method based on a non-regular mesh to solve Hartree-Fock and Kohn-Sham equations for helium atoms confined by finite and infinite potentials. The comparison between the two methods shows that they yield almost identical results in the case of infinite potential, but exhibit significant differences in the case of finite potential.
EUROPEAN PHYSICAL JOURNAL D
(2021)
Article
Multidisciplinary Sciences
Natalia Pino, Jennifer Quinchia, Santiago Gomez, Juan F. Espinal, Alejandro Montoya, Diana Lopez
Summary: The study found that the bimetallic Pt-Co/SiO2 catalyst is more stable and active in the hydrodeoxygenation reaction compared to monometallic Pt/SiO2 and Co/SiO2. The product distribution is influenced by the catalyst type and reaction time, with the presence of an organic solvent having minimal impact on product yields.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2021)
Article
Chemistry, Physical
Joanatan-Michael Bautista-Renedo, Raymundo Hernandez-Esparza, Erick Cuevas-Yanez, Horacio Reyes-Perez, Rubicelia Vargas, Jorge Garza, Nelly Gonzalez-Rivas
Summary: The study investigated the inclusion compounds formed by cyclodextrins with sertraline and abacavir through simulations using molecular dynamics and docking approach. Results showed that inclusion compounds obtained from X-ray structures have higher potential energy, indicating the necessity of deformations on cyclodextrins to achieve lower energy structures.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2022)
Article
Chemistry, Physical
Juan Tapia-P, Yipeng Cao, Jaime Gallego, Jorge M. Osorio-Guillen, Dane Morgan, Juan F. Espinal
Summary: The intrinsic defects of LaMnO3 and their effects on CO catalytic properties were studied. The most stable surface under reaction conditions was determined through calculations. The adsorption energies and the influence of intrinsic defects were also calculated, showing that O vacancies promote the interaction of CO on the surface while Mn vacancies favor the formation of carbonate species.
Article
Chemistry, Physical
J. Cesar Cruz, Jorge Garza, Takeshi Yanai, So Hirata
Summary: This paper evaluates a second-order many-body perturbation correction to the relativistic Dirac-Hartree-Fock energy using a stochastic approach. The integration is performed using the Monte Carlo method in both real space and imaginary time domain, resulting in improved computational efficiency and scalability.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Marcos Rivera-Almazo, Emiliano Perez-Sanchez, Eva Martinez-Ahumada, Ana Martinez, Jorge Garza, Ilich A. Ibarra, Rubicelia Vargas
Summary: This study explains the difference in benzene adsorption properties between MFM-300(Sc) and MFM-300(In) through theoretical analysis. The results show that MFM-300(In) exhibits two interactions between benzene molecules and μ2-OH groups, while MFM-300(Sc) only has one interaction. In addition, MFM-300(In) has a higher BET surface area compared to MFM-300(Sc).
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Materials Science, Paper & Wood
Joel A. Sanchez-Badillo, Marco Gallo, Jose G. Rutiaga-Quinones, Jorge Garza, Pablo Lopez-Albarran
Summary: This study investigated the pretreatment and disruption of cellulose crystallite using molecular dynamics and ab-initio simulations. It was found that the thermodynamic properties of the solvents and their interactions with cellulose are correlated with the solvent parameters. The disruption of cellulose crystallite depends on the strength of interactions within the solvent and the hydrogen bonding with cellulose.
Article
Chemistry, Physical
Diego Inostroza, Luis Leyva-Parra, Osvaldo Yanez, J. Cesar Cruz, Jorge Garza, Victor Garcia, Venkatesan S. Thimmakondu, Maria L. Ceron, William Tiznado
Summary: By substituting protons in a bispentalene derivative, a new compound Si6C18 with two planar tetracoordinate carbons is produced. The new compound Si6C18 exhibits kinetic stability and meets the characteristics of an aromatic system.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Physics, Atomic, Molecular & Chemical
Luis Leyva-Parra, Diego Inostroza, Osvaldo Yanez, Julio Cesar Cruz, Jorge Garza, Victor Garcia, William Tiznado
Summary: Recently, a series of global minima with carbon rings decorated with heavier group 14 elements, including planar tetracoordinate carbons, have been reported. These structures are formed by replacing protons with dications in certain anions. Some of these clusters also contain ptC and exhibit 7-t-aromaticity according to chemical bonding analysis and magnetic criteria.
Article
Biochemistry & Molecular Biology
Ponciano Garcia-Gutierrez, Rafael A. Zubillaga, Ilich A. Ibarra, Ana Martinez, Rubicelia Vargas, Jorge Garza
Summary: The rapid spread of COVID-19 globally, with a higher transmission rate than SARS, has led to a challenging pandemic. Research indicates that hydrogen bonds play a crucial role in describing the interactions between viral inhibitors and proteases, which could be useful for designing new drugs.
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL
(2021)
Article
Chemistry, Physical
Ana Martinez, Ponciano Garcia-Gutierrez, Rafael A. Zubillaga, Jorge Garza, Rubicelia Vargas
Summary: Psychosis, a psychiatric disorder, is controlled by dopaminergic drugs such as antipsychotics that interact with the dopamine D2 receptor. Quantum chemical calculations were used to analyze the interactions of dopamine and risperidone with DRD2, showing strong binding with the receptor and a higher binding energy for risperidone. This may explain the efficacy of risperidone in controlling schizophrenia symptoms.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Physics, Fluids & Plasmas
Michael-Adan Martinez-Sanchez, Cesar Martinez-Flores, Rubicelia Vargas, Jorge Garza, Remigio Cabrera-Trujillo, K. D. Sen
Summary: This study focuses on solving the Hartree-Fock equations for many-electron atoms using different plasma models, verifying the reliability of the method through experiments on two-electron atoms and obtaining consistent results. By investigating the variation of chemical reaction energy with screening length under different plasma conditions, as well as the impact of electron correlation energy, a rational explanation for the variation of correlation energy under different plasma potentials is provided.
