Article
Chemistry, Multidisciplinary
Takumi Shibuya, Kenta Iyoki, Hiroaki Onozuka, Masanori Takemoto, Susumu Tsutsuminai, Takahiko Takewaki, Toru Wakihara, Tatsuya Okubo
Summary: Efficient and economical synthesis methods for CON-type aluminoborosilicate zeolite are in high demand. A dual use of organic structure-directing agents with different roles in the formation of CON-type zeolite is proposed. The intermediate addition method of tetraethylammonium hydroxide (TEAOH) can control competitive structure-directing effects and enhance the crystallization of CON-type zeolite, while N,N,N-trimethyl-(-)-cis-myrtanylammonium hydroxide (TMMAOH) is required in the early stage of crystallization.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Takumi Shibuya, Kenta Iyoki, Hiroaki Onozuka, Masanori Takemoto, Susumu Tsutsuminai, Takahiko Takewaki, Toru Wakihara, Tatsuya Okubo
Summary: The dual use of organic structure-directing agents, namely N,N,N-trimethyl-(-)-cis-myrtanylammonium hydroxide (TMMAOH) and tetraethylammonium hydroxide (TEAOH), is proposed for the synthesis of CON-type aluminoborosilicate zeolite. TMMAOH exhibits a strong structure-directing effect, while TEAOH has a weaker effect and may lead to impurity phases. The intermediate addition of TEAOH is found to enhance the crystallization of economically viable CON-type zeolite, with the timing of its addition being critical for obtaining a pure CON phase.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Haiyang Tao, Yingshu Liu
Summary: This study investigated the adsorption/desorption behavior of NOx with competitive gases on MFI zeolites. Low-silica HZSM-5(35) exhibited the highest NOx adsorption capacity and a water-resistance strategy was proposed. The findings provide a theoretical guideline for the selection of NOx adsorbents in practical applications.
Article
Engineering, Chemical
Yuanyuan Zhang, Qingjun Yu, Xiaolong Tang, Shunzheng Zhao, Fengyu Gao, Yuting Yuan, Jie Zhang, Jinghui Wei, Honghong Yi
Summary: The growth of public awareness of the hazard from gaseous pollutants emitted by cooking activities has led to the implementation of new laws and regulations as well as new technologies for controlling cooking oil fumes. This study investigated the use of TS-1 as an efficient adsorbent for enriching low-concentration complex volatile organic compounds (VOCs) from cooking oil fumes. The results showed that TS-1 had better water resistance and organophilicity, making it a suitable candidate for VOCs elimination from cooking fumes.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Chemistry, Physical
Mathieu Lions, Cecile Daniel, Benoit Coasne, Frederic Meunier, Alain Tuel, David Farrusseng
Summary: Efficient separation and catalytic processes in nanoporous adsorbents require fine tuning of gas adsorption in their porosity. This experimental study using Si-rich zeolites demonstrates the pivotal role of hydroxyl concentration in vapor adsorption, showing a transition from nonwetting to wetting as the hydroxyl surface density reaches a critical value. The concept of a critical concentration is extended beyond water to different polar substrates, providing a foundation for the rational design of hydrophobic adsorbents.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Ning Wei, Weiping Zhang, Dazhi Zhang, Shengjun Huang
Summary: The synergistic effect between hierarchical zeolites and alumina in the preparation of active Mo catalysts for the cross-metathesis reaction between ethene and 2-butene was demonstrated. The metathesis activity, as indicated by ethene conversion, increased from 24.1% to 49.2% with increasing alumina content in the composites from 10 wt% to 30 wt%. However, a further increase in alumina content led to a reduction in metathesis activity.
Article
Chemistry, Applied
A. Chaibi, Y. Boucheffa, N. Bendjaballah-Lalaoui
Summary: This study investigates the adsorption behavior of water and ethanol on 3A, 4A, and 5A zeolites, revealing the unique characteristics of 3A zeolite in terms of water uptake and specific affinity. The study uses TGA measurements and dynamic mode to explore the temperature effect on the adsorption kinetics of water and ethanol, leading to the estimation of optimal selectivity temperature and deducing adsorption activation energies using kinetic models.
MICROPOROUS AND MESOPOROUS MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Baoyu Liu, Jiajin Huang, Jian Yan, Rongchang Luo
Summary: A novel reaction coordination and diffusion intensification coupling technology was developed to modulate the catalytic performance of the catalysts by tuning the redox properties of zeolites and mitigating the diffusion limitation, improving the utilization efficiency of zeolites in the alkylation of aromatics.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Physical
Zheng Li, Carolin Rieg, Ann-Katrin Beurer, Michael Benz, Johannes Bender, Christof Schneck, Yvonne Traa, Michael Dyballa, Michael Hunger
Summary: The study investigated the surface sites and interactions of water and methanol on MFI-type zeolites and mesoporous SBA-15 using solid-state NMR spectroscopy, finding differences in adsorption behavior. Strong adsorption sites for water and methanol were observed on aluminum-containing Na-ZSM-5, while minimal interactions were found on aluminum-containing Na-[Al]SBA-15, with adsorption mainly occurring at SiOH groups influenced by distant framework aluminum species.
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Haifa E. Alfassam, Menna-Tullah Ashraf, Sarah I. Al Othman, Maha A. Al-Waili, Ahmed A. Allam, Mostafa R. Abukhadra
Summary: Natural phillipsite (N.Ph) was hybridized with cellulose fibers to create a biocomposite (CF/N.Ph) for enhanced delivery of traditional oxaliplatin chemotherapy in colorectal cancer treatment. The CF/N.Ph composite displayed higher oxaliplatin encapsulation capacity and improved release properties compared to N.Ph alone. The encapsulation processes involved physical reactions and the release exhibited controlled and slow properties. CF/N.Ph particles showed significant cytotoxic effects on cancer cells, especially when loaded with oxaliplatin.
Article
Chemistry, Physical
Han K. Chau, Quy P. Nguyen, Ana Carolina Jerdy, Dai-Phat Bui, Lance L. Lobban, Bin Wang, Steven P. Crossley
Summary: Selective dehydration of polyalcohols over zeolites containing Bri nsted acids is a promising approach for purifying and recycling multilayer polymer films. Water plays a positive role in facilitating the dehydration reactions by delocalizing surface-bound protons and allowing dehydration rates to occur even in the presence of inhibiting solvents. The presence of hydronium ion clusters as delocalized acid sites enhances surface coverage of the reactant and improves dehydration activity in the presence of solvent molecules, which could have significant implications for polymer recycling and upcycling.
Article
Chemistry, Applied
Abdelkarim Maziz, Nadjat Chouat, Boumediene Bensafi, Fatiha Djafri
Summary: MFI-type zeolites were synthesized with different chemical compositions in alkaline and fluoride media. The obtained materials were characterized using various techniques. The developed zeolites showed high methanol adsorption capacity, with the highest yield achieved by the aluminosilicate zeolite produced in an alkaline medium. The pseudo-second-order model was found to be suitable for describing the methanol diffusion within the H-ZSM-5 zeolite canals.
JOURNAL OF POROUS MATERIALS
(2023)
Article
Engineering, Environmental
Fadi Dawaymeh, Dina Ali Gaber, Safa Ali Gaber, K. Suresh Kumar Reddy, Georgia Basina, Issam Ismail, Ahmed Subrati, Ola Ismail, Georgios N. Karanikolos, Yasser F. Al Wahedi
Summary: Isomorphic substitution of metal ions can alter the morphology and lattice parameters of AlPO4-5 crystals, as well as tune their water adsorption behavior. Metal substitution affects the hydrophobicity and adsorption capacity of the materials, with an increase in metal content leading to a shift in the onset of the adsorption inflection point. Among the adsorbents tested, an Fe-based AlPO4-5 showed the highest absorption capacity.
JOURNAL OF WATER PROCESS ENGINEERING
(2022)
Article
Chemistry, Physical
Ruoyu Wang, Yixuan Gong, Peng Wang, Wenhui He, Ye Song, Mudi Xin, Qiuqiao Jiang, Yuchen Sha, Tiantian Cao, Haitao Song, Wei Lin
Summary: Catalytic cracking of low-value oil fractions using ZSM-5 zeolites is important for producing light olefins in the petrochemical industry. Developing novel zeolite engineering technologies to improve access to active sites and optimize flow is a crucial scientific and industrial issue. In this study, a monolithic zeolitic catalyst with highly accessible active sites was created through in situ crystal engineering on a 3D-printed scaffold using digital light processing (DLP). The catalyst demonstrated superior activity in cracking reactions and can be applied to other catalytic systems for improved efficiency and process intensification.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Physical
German Sastre, Joerg Kaerger, Douglas M. Ruthven
Summary: The study investigates the adsorption and desorption of hydrocarbons in a realistic model of ZSM-5 zeolite using classical molecular dynamics. The results show that the surface barriers are symmetric, with equal paths for adsorption and desorption, confirming the principle of microscopic reversibility. A new thermodynamic analysis further supports the symmetry of adsorption/desorption paths.
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2021)
Article
Chemistry, Physical
Carolina Cruz, Enrique Lomba, Alina Ciach
Summary: This study investigates the concentration fluctuations in an electrolyte confined between electrodes formed by parallel graphene layers. The effect of proximity to the demixing transition on electric double layers is analyzed and compared to theoretical predictions. The results show that lowering temperature enhances capacitance for dilute ionic solutions near the demixing transition, while higher ionic concentrations have a less noticeable effect. Additionally, the shape of the capacitance changes, exhibiting a maximum at the potential of zero charge and symmetric maxima for positive and negative voltages.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Giuseppe Pellicane, Enrique Lomba, Franz Saija
Summary: This study uses theoretical and Monte Carlo computer simulations to investigate the thermodynamic and structural properties of a binary mixture of nonadditive hard-disks. The results show that the microscopic theory is able to accurately predict the equation of state and radial distribution functions of the system. This is an important milestone in understanding the self-assembly phenomena of binary mixtures of colloidal particles adsorbed at the interface.
PHYSICS AND CHEMISTRY OF LIQUIDS
(2022)
Article
Chemistry, Physical
Horacio Serna, Ariel G. Meyra, Eva G. Noya, Wojciech T. Gozdz
Summary: This article studies the behavior of a colloidal system with competing interactions under confinement, and observes the spontaneous formation of different ordered structures. The simulation results are in good agreement with the predictions of a simple mathematical model, and may provide possible methods for manufacturing nanocapsules and coiling DNA strands.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Applied
Silvia Carvalho, Rosana V. Pinto, Joao Pires, Joao Rocha, Fernando Antunes, Moises L. Pinto
Summary: Four PEG composites were synthesized and characterized for their adsorption and release performance of hydrogen sulfide (H2S) and nitric oxide (NO). Cytotoxicity studies showed that the PEG composites had no toxicity to human cells.
MICROPOROUS AND MESOPOROUS MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Beatriz Matos, Mary Batista, Joao Pires
Summary: In the face of global warming and the energy crisis, it is crucial to reduce the emissions of greenhouse gases like CO2 and CH4 and recycle biomethane from landfill biogas. This study demonstrates the potential of converting glycerol, a by-product of biodiesel production, into activated carbon using potassium acetate as an activating agent. The activated carbon exhibits high adsorption capacities for CO2 and CH4, with selectivity values that enable effective separation. Additionally, the study finds that the CO2 emissions produced during activated carbon synthesis can be easily neutralized through their use in small biogas production units.
ENVIRONMENTAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Cintia P. Lamas, Carlos Vega, Eva G. Noya, Eduardo Sanz
Summary: The formation of vapor bubbles in a metastable liquid, known as cavitation, has attracted much attention due to its practical implications. Different experimental strategies and theoretical analyses have been employed to measure and predict the cavitation line of liquid water. In this study, molecular simulations were used to fill the gap in understanding the cavitation rate dependence on pressure and temperature. The results revealed a comprehensive view of the water cavitation phenomenon and provided an efficient strategy for further investigation.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Cintia P. Lamas, Eduardo Sanz, Carlos Vega, Eva G. Noya
Summary: The liquid-vapor transition is initiated by the formation of a large enough bubble in the metastable liquid. However, understanding and studying this process is challenging due to the timescales involved. The seeding method, which simulates a liquid with an inserted bubble, provides a practical approach to estimate cavitation rates without the need for long times of bubble formation. The applicability of this method to homogeneous cavitation in mixtures is demonstrated in this work.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
J. Grabowska, S. Blazquez, E. Sanz, E. G. Noya, I. M. Zeron, J. Algaba, J. M. Miguez, F. J. Blas, C. Vega
Summary: In this study, the computer simulations were used to estimate the homogeneous nucleation rate of methane hydrate at 400 bars with a supercooling of about 35 K. The TIP4P/ICE model and a Lennard-Jones center were employed for water and methane, respectively. By using the seeding technique, clusters of different sizes of methane hydrate were introduced into a two-phase gas-liquid equilibrium system at 260 K and 400 bars. The nucleation rate was determined by considering several possibilities of order parameters and comparing with brute force simulations.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Mary Batista, Renato Carvalho, Moises L. Pinto, Joao Pires
Summary: Glycerin and dopamine were used as precursors to prepare microporous activated carbon adsorbent materials for the separation of ethane/ethylene and natural gas or landfill gas components. The activated carbons were produced through carbonization and chemical activation, with the introduction of nitrogenated groups to improve selectivity. Methane had the lowest adsorption capacity on the most effective material, followed by carbon dioxide, ethylene, and ethane.
Article
Chemistry, Physical
Silvia Carvalho, Joao Pires, Cristina Moiteiro, Moises L. Pinto
Summary: A new imine-linked polymer organic framework with microporosity and temperature stability has been synthesized using inexpensive reagents. The material has a higher capacity to adsorb NO compared to H2S. This study explores the potential use of the framework in the therapeutic release of NO or H2S.
Article
Biochemical Research Methods
Luciana Melina Luque, Carlos Manuel Carlevaro, Camilo Julio Llamoza Torres, Enrique Lomba
Summary: This study presents a multiagent-based model that captures the interactions between different types of cells with their microenvironment, and enables the analysis of the emergent global behavior during tissue regeneration and tumor development. By tuning the system with the characteristics of the individual patients, the model reproduces a variety of spatial patterns of tissue regeneration and tumor growth, resembling those found in clinical imaging or biopsies. In the clinical context, the model is able to predict the recurrence of a hepatocellular carcinoma after a 70% partial hepatectomy.
PLOS COMPUTATIONAL BIOLOGY
(2023)
Article
Chemistry, Physical
D. Gonzalez-Salgado, E. G. Noya, E. Lomba
Summary: The effect of non polar solutes on the temperature of maximum density of water, TMD, is analyzed in detail by means of molecular simulations over an ample pressure interval ranging from negative to very high pressures. The study finds that non polar solutes decrease the TMD at pressures below-200 bar and increase the TMD at higher pressures. The change in TMD can be attributed to the competition between low density and high density water states.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Editorial Material
Physics, Condensed Matter
Marcia C. Barbosa, Ana Laura Benavides, Manuel Carlevaro, Gerhard Kahl, Enrique Lomba
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Chemistry, Physical
Horacio Serna, Ariel G. Meyra, Eva G. Noya, Wojciech T. Gozdz
Summary: Systems with short-range attraction and long-range repulsion can form ordered microphases under bulk and confinement conditions. In this study, a model colloidal system with competing interactions under confinement in narrow spherical shells was investigated using Grand Canonical Monte Carlo (GCMC) simulations. Three parent ordered structures were observed, consisting of toroidal clusters and two spherical clusters (Type I), toroidal clusters and one spherical cluster (Type II), and toroidal clusters alone (Type III). These structures can often coexist with related structures derived from them by a simple transformation. A general method to characterize and predict the structures obtained under confinement in spherical shells was proposed. The deformation of spherical shells into ellipsoidal ones affects the system's structure, favoring helical structures with prolate ellipsoids and toroidal structures with oblate ellipsoids.
Article
Chemistry, Physical
Piet J. M. Swinkels, Zhe Gong, Stefano Sacanna, Eva G. Noya, Peter Schall
Summary: We assembled pseudo-trivalent particles and studied their phase behavior when confined to a plane. Three condensed phases, including the honeycomb phase, complex amorphous network phase, and triangular phase, were observed. Structural analysis revealed shared motifs among these phases. By combining experiments and simulations, we determined the energetics of these phases and constructed the phase diagram, which allowed for further exploration of the patchy-particle phase space.
