Review
Energy & Fuels
Hao Yu, HengYu Xu, JingCun Fan, Yin-Bo Zhu, FengChao Wang, HengAn Wu
Summary: This comprehensive review discusses the current advances of multiscale transport simulations of shale gas in microporous/nanoporous media, covering molecular dynamics simulations and lattice Boltzmann method approaches, emphasizing the effects of various factors on gas transport characteristics in nanopores.
Review
Physics, Multidisciplinary
S. Mitra, V. K. Sharma, R. Mukhopadhyay
Summary: Fluids confined at the nanoscopic scale exhibit unique structural and dynamic properties influenced by factors such as geometric restriction, guest molecule size and shape, host topology, and guest-host interactions. Zeolites and clays, as aluminosilicate materials with porous structures, are important for studying diffusion in confinement and have various applications in catalysis, desalination, and radioactive waste disposal. The diffusion mechanisms of adsorbed species in microporous zeolites and clays have been investigated using neutron scattering and molecular dynamics simulation techniques, revealing interesting features with practical and fundamental implications.
REPORTS ON PROGRESS IN PHYSICS
(2021)
Article
Chemistry, Applied
Ana C. Fernandes, Rosana Pinto, Silvia Carvalho, Luis Mafra, Joao Rocha, Moises Pinto, Fernando Antunes, Joao Pires
Summary: The study focused on using porous materials for storage and release of hydrogen sulphide, with 4A zeolite and ETS-10 titanosilicate showing the best performance based on storage amounts, release profile, and cytotoxicity.
MICROPOROUS AND MESOPOROUS MATERIALS
(2021)
Article
Materials Science, Ceramics
Nannan Wang, Yong Hong, Terence Xiaoteng Liu, Qi Wang, Jiarui Huang
Summary: A microporous-mesoporous carbon material was prepared through carbonization of sucrose and heat treatment process, which exhibited abundant micropores and mesopores to increase sulfur loading, showing remarkable initial and cycling performance in lithium-sulfur batteries. The composite also displayed enhanced rate capabilities, making it a promising candidate for lithium sulfur batteries.
CERAMICS INTERNATIONAL
(2021)
Article
Chemistry, Multidisciplinary
Xiangji Zhou, Lihua Qian, Tianshui Yu, Hengbo Xiao, Lin Liu, Yao Yu, Pengxiang Lei
Summary: In this study, it is found that the volume diffusion of Bi atoms in nanoporous AgBi can be driven by electrochemical potential at room temperature, leading to the conformal covering of an amorphous Bi2O3 shell. The growth kinetics of the amorphous shell show that the potential dependence of Bi volume diffusion activation energy is 0.932 eV V-1. Compared with temperature dependence, potential supply is more feasible to modulate volume diffusion rate and shell thickness.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Sahar Foroughirad, Vahid Haddadi-Asl, Alireza Khosravi, Mehdi Salami-Kalajahi
Summary: A novel water-compatible magnetic molecularly imprinted polymer (MMIP) was fabricated for sunset yellow dye removal. The MMIP synthesized in water showed higher adsorption capacity and selectivity towards the dye. The study also investigated the effect of porogenic solvent on the final adsorption behavior of the polymers.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Li Liao, Xinyu Guan, Haorui Zheng, Zerong Zhang, Yaozu Liu, Hui Li, Liangkui Zhu, Shilun Qiu, Xiangdong Yao, Qianrong Fang
Summary: Covalent organic frameworks (COFs) have attracted extensive interest due to their unique structures and various applications. However, current structural diversities are limited, which restricts the development of COF materials. In this study, we report two unusual building units and their derived 3D COFs, which exhibit adjustable pore structures, high surface areas, and excellent stability.
Article
Chemistry, Multidisciplinary
Chi Zhang, Ali Shomali, Benoit Coasne, Dominique Derome, Jan Carmeliet
Summary: Diffusion in porous media is a crucial process with various applications, but current theoretical frameworks struggle to explain the complex dynamics occurring when the pore size is similar to the size of the diffusing molecule. This study utilizes molecular dynamics to develop a semiempirical model that provides an alternative perspective on diffusion and its relationship with the material's structure and behavior. By analyzing the intermittent dynamics of water, the model predicts microscopic self-diffusion coefficients. The proposed sorption-deformation-percolation model, which depends on experimentally accessible material parameters, offers guidance for understanding and fine-tuning diffusion.
Article
Multidisciplinary Sciences
Daniel P. Erdosy, Malia B. Wenny, Joy Cho, Christopher DelRe, Miranda Walter, Felipe Jimenez-Angeles, Baofu Qiao, Ricardo Sanchez, Yifeng Peng, Brian D. Polizzotti, Monica Olvera de la Cruz, Jarad A. Mason
Summary: Liquids with permanent microporosity can be used for gas storage and transport, and a thermodynamic strategy has been discovered to make water a permanent microporous liquid that can concentrate gases such as oxygen, showing potential for physiological gas transport.
Article
Materials Science, Multidisciplinary
Cunyi Zhao, Yang Si, Shenghan Zhu, Kevin Bradley, Ameer Y. Taha, Tingrui Pan, Gang Sun
Summary: The heterogeneous structures of polyacrylonitrile nanofibrous membranes significantly affect the diffusion behavior of large molecules, with protein diffusion behavior being predictable only when the membrane pore size is at least 1000 times higher than the protein size.
ACS APPLIED POLYMER MATERIALS
(2021)
Article
Chemistry, Inorganic & Nuclear
Sarvenaz Karimi Haghighi, Ali Nemati Kharat
Summary: TS-1 with a micro/mesoporous hierarchical framework and regular pores diameter of 3-5 nm was efficiently produced by using TES as a silica source under hydrothermal conditions. The cost of production was reduced by decreasing the TPAOH/SiO2 molar ratio and using cheaper TES instead of TEOS, resulting in enhanced catalytic activity in propylene epoxidation reactions with hydrogen peroxide in methanol.
INORGANIC CHEMISTRY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Max Meirow, Akalanka Tennakoon, Xun Wu, Jarod Willmon, Daniel Howell, Wenyu Huang, Aaron D. Sadow, Erik Luijten
Summary: Due to the plastic waste crisis, selective chemical upcycling of polyolefins into value-added products has attracted great interest. A recent study has synthesized a catalytic architecture that can control the product chain lengths by manipulating the pore length, and uncovered the dynamic phenomenon responsible for the pore-length dependence of the cleavage products.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Review
Energy & Fuels
Muhammad Amirul Aiman Bin Abdul Rani, Nabila A. Karim, Siti Kartom Kamarudin
Summary: Studies have shown that by using different types of catalysts and adjusting parameters, high yield and selectivity of HMF synthesis can be achieved.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Chemistry, Applied
Gion Calzaferri, Samuel H. Gallagher, Dominik Bruehwiler
Summary: The adsorption of simple gases involves the formation of a monolayer, cluster formation and cavity filling, depending on the properties of the surface. The isotherms of different adsorbents show distinct shapes. Quantitative analysis can describe these isotherms. The properties of the adsorbent play a significant role in the adsorption process.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Article
Energy & Fuels
Zizhong Liu, Hamid Emami-Meybodi
Summary: We propose a mathematical model to simulate one-dimensional gas transport in organic-rich nanoporous media with nonequilibrium sorption. The model considers Knudsen diffusion, viscous flow, and surface diffusion in different phases, and is validated using experimental data. The results show the significance of nonequilibrium sorption and the impact of sorbed-phase volume on mass transport. Surface diffusion dominates in systems with high adsorption affinity, while the sorbed phase contributes significantly to mass transport at high pressures in systems with lower adsorption affinity. Neglecting the sorbed-phase volume may lead to overestimation of the effective free-phase diffusion coefficient.
Article
Engineering, Chemical
Alechania Misturini, Omer F. Altundal, Pablo Garcia-Aznar, Sara Kariminasab, German Sastre
Summary: Intracrystalline zeolite silanol defect groups (≡SiOH) were modelled in silicalite using experimental data. Molecular dynamics study on benzene self-diffusivity in silicalite with defects was conducted. Simulation results showed increased benzene self-diffusivity in the presence of silanol defects, which is supported by previous experimental results.
CHEMIE INGENIEUR TECHNIK
(2023)
Review
Chemistry, Multidisciplinary
Panagiotis Trogadas, Linlin Xu, Marc-Olivier Coppens
Summary: The electrochemical reduction of CO2 (CO2RR) is a promising approach to maintain a carbon cycle balance and produce value-added chemicals. However, conventional CO2RR electrocatalysts suffer from low activity, stability, and selectivity. Taking inspiration from nature, enzyme-inspired and enzyme-mimicking CO2RR electrocatalysts have been developed, enabling the production of C-1 products with high faradaic efficiency. To achieve disruptive change, a systematic design methodology that leverages fundamental mechanisms associated with desired properties in nature and adapts them to engineering applications is advocated.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Cell Biology
Meryem Alp, Alechania Misturini, German Sastre, Maria Galvez-Llompart
Summary: In this study, a computationally driven approach using molecular docking was employed to search for potential α-amylase inhibitors for treating type-2 diabetes mellitus. Two potential inhibitors (AN-153I105594 and AN-153I104845) were identified, which showed good inhibitory activity and low predicted toxicity.
JOURNAL OF CELLULAR AND MOLECULAR MEDICINE
(2023)
Article
Chemistry, Physical
Omer F. Altundal, German Sastre
Summary: In this study, the role of aluminum and fluoride in zeolite synthesis was explored using a force field simulation approach. The stability of zeolites was predicted based on the calculation of synthesis energy. The results showed that aluminum, fluoride, and organic structure-directing agents have a structure-directing effect in zeolite synthesis and can rationalize the role of aluminum in the process.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Shangwei Zhou, Linlin Xu, Panagiotis Trogadas, Lara Rasha, Wenjia Du, Paul R. Shearing, Marc-Olivier Coppens, Dan J. L. Brett, Rhodri Jervis
Summary: Intermittent switching between wet and dry reactant gases can improve performance stability in a polymer electrolyte fuel cell (PEFC) and alleviate the effects of flooding. Two relative humidity (RH) control strategies were investigated, and it was found that proper duration of the dry gas period can prevent fuel cell degradation. Current and temperature distribution mapping was used to analyze the dynamic response during the transitional stages. Intermittent switching between wet and dry reactant gases is an effective method to overcome mass transfer limitations.
JOURNAL OF POWER SOURCES
(2023)
Article
Engineering, Chemical
Kaiqiao Wu, Shuxian Jiang, Victor Francia, Marc-Olivier Coppens
Summary: In rectangular and cylindrical annular fluidized beds, pulsating gas flow can create regular bubble patterns, overcoming challenges seen in conventional units. This study provides new opportunities for modularization of fluidized bed operations.
Article
Chemistry, Multidisciplinary
Eva Rivero-Buceta, Mirela E. Encheva, Bradley Cech, Eduardo Fernandez, German Sastre, Christopher C. Landry, Pablo Botella
Summary: By shifting photoswitching activity from the nanoparticle to the drug, we have developed a drug delivery system that enables controlled release. Through molecular dynamics and modeling, a photoswitchable prodrug of the antitumor drug camptothecin with an azobenzene functionality was designed and synthesized, and porous silica nanoparticles with pore diameters designed to limit release in the trans form were prepared. The intracellular release and cytotoxic activity of this novel drug delivery system has been validated in several human cell lines, confirming its ability to accurately control the release of the camptothecin prodrug.
Review
Chemistry, Multidisciplinary
Shuman Xu, Ke Zheng, Cristian-Renato Boruntea, Dang-guo Cheng, Fengqiu Chen, Guanghua Ye, Xinggui Zhou, Marc-Olivier Coppens
Summary: This article discusses the surface barriers to mass transfer in nanoporous materials and highlights their significant impact on catalysis and separations. It summarizes the research methods for characterizing the existence and influence of surface barriers and emphasizes the need to consider all the elementary steps of mass transfer in designing new nanoporous and hierarchically structured adsorbents and catalysts.
CHEMICAL SOCIETY REVIEWS
(2023)
Article
Chemistry, Physical
Parisa Alamdari, Farhad Sharif, Saeedeh Mazinani, German Sastre, Hermenegildo Garcia
Summary: Graphene research focuses on altering the structure to improve performance and induce new properties. This study specifically investigates the conversion between hexagon and non-hexagon rings as a tool to control the electronic structure of graphene. The study also explores the possibility of converting pentagon-octagon-pentagon rings to pentagon-heptagon pair rings and examines the influence of heteroatom doping on these transformations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Engineering, Chemical
Mohammed D. Alsubei, Barry Reid, Saad A. Aljlil, Marc-Olivier Coppens, Luiza C. Campos
Summary: This study fabricated ceramic membranes using natural and cost-effective materials, including white clay, Arabic gum, and marble powder. The optimal recipes for two different substrates were determined and the membranes were analyzed and evaluated using various techniques. The results showed that the ceramic membranes were affordable and exhibited desirable properties for water treatment applications.
JOURNAL OF MEMBRANE SCIENCE
(2024)
Article
Biochemical Research Methods
Matthew H. W. Chin, Barry Reid, Veronika Lachina, Sophie E. Acton, Marc-Olivier Coppens
Summary: This study explores the microstructure of cell scaffolds in the field of biomedical and tissue engineering, and designs complex cell scaffolds based on graph theory. An algorithmic toolset is created to generate and optimize the 3D printability of the networks. The results show that these scaffolds have small-world network properties and can support cell survival. This work opens up a bioinspired, graph theory-driven approach to control microscale cell niche networks.
BIOTECHNOLOGY JOURNAL
(2023)
Article
Chemistry, Physical
Huiru Yang, Liang Tian, Abdessamad Grirrane, Alberto Garcia-Baldovi, Jiajun Hu, German Sastre, Changwei Hu, Hermenegildo Garcia
Summary: Photodecarboxylation of hexanoic acid into alkanes using TiO2-supported Au-Pd catalysts showed better catalytic performance compared to monometallic Au or Pd catalysts. The bimetallic catalyst achieved 94.7% conversion of hexanoic acid and nearly 100% selectivity to pentane under UV-vis irradiation. The synergistic effect between Au and Pd in the nanostructured alloy was responsible for the enhanced activity.
Review
Chemistry, Physical
Linlin Xu, Panagiotis Trogadas, Marc-Olivier Coppens
Summary: This review summarizes recent advances in the nature-inspired design of electrocatalysts for CO2RR to C2+ products. By categorizing the inspiration sources, such as the coordination sphere of metalloenzymes, cascade reactions within enzymes, and the local environment, it highlights the importance of understanding the fundamental mechanisms and the differences between nature and technological application in the design process.
ADVANCED ENERGY MATERIALS
(2023)
Article
Thermodynamics
Shangwei Zhou, Lara Rasha, Linlin Xu, Wenjia Du, Paul. R. Shearing, Marc-Olivier Coppens, Dan J. L. Brett, Rhodri Jervis
Summary: This study investigated the impact of local heating on the performance of polymer electrolyte fuel cells (PEFCs) and analyzed its effects on voltage by mapping the current density distribution. The results showed that local heating can improve the uniformity of current density distribution, with the outlet heating having the largest increase in current density and inlet heating exacerbating heterogeneity.
ENERGY CONVERSION AND MANAGEMENT
(2023)
Article
Engineering, Biomedical
Matthew H. W. Chin, Julia Linke, Marc-Olivier Coppens
Summary: With the increase in life expectancy and health crises, the demand for medical materials is higher than ever. However, reliance on traditional fabrication and disposal methods, which are harmful to the environment and energy intensive, has also increased. Therefore, there is a need for technological adaptations to ensure a more sustainable future for medicine. Nature-inspired solutions, such as surface patterning, additive manufacturing, microfluidics, and synthetic biology, can be engineered into the lifecycle of medical materials at different stages, from raw materials to recycling.
CURRENT OPINION IN BIOMEDICAL ENGINEERING
(2023)