Review
Chemistry, Multidisciplinary
Ana Sousa-Castillo, Andrea Marino-Lopez, Begona Puertolas, Miguel A. Correa-Duarte
Summary: Bioorthogonal chemistry has provided a powerful tool for performing biocompatible chemospecific reactions in living systems, particularly in the areas of genetic encoding systems, bioimaging, and cancer therapy. This Minireview focuses on recent advances in the use of heterogeneous catalysts for bioorthogonal reactions, discussing the synthetic strategies of Pd-, Au-, and Cu-based materials, their applications in activating caged fluorophores and prodrugs, and the potential of using external stimuli for targeted drug release in diseased tissues. The review also highlights future directions and challenges in this emerging field.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Engineering, Chemical
Lazaro J. Perez, Alexandre Puyguiraud, Juan J. Hidalgo, Joaquin Jimenez-Martinez, Rishi Parashar, Marco Dentz
Summary: We study mixing-controlled chemical reactions in unsaturated porous media from a pore-scale perspective. The results show that there is a significant increase in reactive mixing for decreasing saturation, which is caused by the stronger heterogeneity of the water phase and flow field.
TRANSPORT IN POROUS MEDIA
(2023)
Article
Engineering, Environmental
Mingjin Wang, Nan Zheng, Defeng Zhao, Jing Shang, Tong Zhu
Summary: This study used micro-Raman spectroscopy to measure the chemical composition of individual atmospheric particles in Beijing air, identifying components such as (NH4)2SO4, NH4NO3, minerals, carbonaceous species, and NaNO3, which represent the main components of aerosol particles. The research also found possible reaction pathways of CaCO3 particles in the atmosphere, as well as internal mixtures of soot and inorganic material in 23% of soot-containing particles and organic and inorganic materials in 57% of organics-containing particles. Micro-Raman spectroscopy was shown to be a powerful tool for measuring the chemical composition of individual atmospheric particles with a diameter of >= 1.0 µm.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Article
Mechanics
Seonkyoo Yoon, Marco Dentz, Peter K. Kang
Summary: This study investigates the reactive displacement of two miscible fluids in channel flows and establishes a quantitative link between fluid stretching and chemical reactivity. By changing the Peclet number and systematically varying channel roughness, the relative contributions of stretching and diffusion to mixing-limited reaction are controlled. Optimal ranges of fluid stretching that maximize reactivity are observed, with the competition between enhanced mixing by fluid stretching and reactant mass depletion being the key to optimality.
JOURNAL OF FLUID MECHANICS
(2021)
Article
Engineering, Civil
Dongfang Ke, Rong Li, Chongxuan Liu
Summary: Biogeochemical reactions play a crucial role in controlling the cycle and transformation of subsurface materials, but their rates vary with observation scales. This study summarizes the main factors affecting the estimation of effective parameters and discusses their variations in numerical simulations. The results show that substrate sources greatly affect the estimation of effective parameters. Under scenarios with identical substrate sources, the effective parameters are similar to the intrinsic parameters, allowing for direct estimation of macroscopic effective reaction rates. However, scenarios with different substrate sources often result in overestimated macroscopic effective rates, which decrease with increasing flow velocity.
JOURNAL OF HYDROLOGY
(2023)
Article
Engineering, Environmental
Ishaan Markale, Gabriele M. Cimmarusti, Melanie M. Britton, Joaquin Jimenez-Martinez
Summary: This study uses MRI to obtain 3D images and investigates the impact of phase saturation on mixing and reactions, explaining the faster than Fickian rate of product formation. The results show that as saturation increases, the product formation also increases.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Article
Environmental Sciences
Ricardo H. Deucher, Louis J. Durlofsky
Summary: A new upscaling procedure is developed and applied to provide 1D representations of 2D mixing-limited reactive transport systems. The model captures enhanced mixing caused by spreading and is valid for non-reacting systems as well.
WATER RESOURCES RESEARCH
(2022)
Article
Chemistry, Multidisciplinary
Mahdieh Ghabdian, Mohammad Ali Nasseri, Ali Allahresani, Alireza Motavallizadehkakhky
Summary: A Pd(II) Schiff base complex supported on graphene oxide nanosheets (Pd(II) salen@CPGO) has been synthesized and characterized, showing excellent catalytic efficiency for Suzuki-Miyaura and Heck-Mizoroki coupling reactions. The solid sheet-supported Pd catalyst can be easily separated and recycled multiple times without significant loss of catalytic activity, making it a promising system for heterogeneous catalytic reactions.
RESEARCH ON CHEMICAL INTERMEDIATES
(2021)
Article
Chemistry, Multidisciplinary
Chang Wang, Bing Yu, Wenlong Li, Wentao Zou, Hailin Cong, Youqing Shen
Summary: The rational selection of organic reactions plays a vital role in polymer synthesis. In recent years, multicomponent reaction has gained significant attention as an efficient and environmentally friendly synthesis method, injecting new energy into the field of polymer synthesis. Researchers have discovered the intersection of multicomponent reaction and click chemistry, introducing the concept of Multicomponent Click Reaction (MCR-Click), which exhibits high activity, atomic economy, and green chemical properties. This paper reviews the application of MCR in polymer chemistry, expecting to attract the attention of polymer chemists and contribute to polymer science.
MATERIALS TODAY CHEMISTRY
(2022)
Review
Chemistry, Physical
Manash R. Das, Najrul Hussain, Ritupana Duarah, Nidhi Sharma, Priyakhee Sarmah, Ashutosh Thakur, Prantika Bhattacharjee, Utpal Bora, Rabah Boukherroub
Summary: This review discusses the synthetic techniques used to prepare metal nanoparticles on various 2D materials, with special focus on graphene and other 2D analogues such as g-C3N4, h-BN, MoS2, WS2 etc. The review also outlines the applications of metal nanoparticles-2D composite materials in catalytic coupling reactions and explores the effect of size and morphology on their catalytic performance.
CATALYSIS REVIEWS-SCIENCE AND ENGINEERING
(2022)
Article
Mechanics
Elisa Baioni, Mohaddeseh Mousavi Nezhad, Giovanni Michele Porta, Alberto Guadagnini
Summary: The study developed a modeling approach to quantify turbulence-driven solute transport and mixing in porous media. The method addressed the spatial variability of the effective diffusion coefficient and provided a model for the complete distribution of the concentration probability density function. By combining diffusion and mixing effects, the study evaluated the influence of model parameters on solute concentrations and mixing in the hyporheic zone.
Article
Mathematics, Applied
Maria Vasilyeva, Alexey Sadovski, D. Palaniappan
Summary: This study considers a coupled nonlinear system of reaction-diffusion equations that describes the interactions of multiple components (species) with heterogeneous coefficients. A finite volume method is used to approximate the spatial domain and construct a semi-discrete form for numerical solutions. Two time approximation techniques, namely a fully implicit scheme and a semi-implicit scheme, are examined. To address the computational expense of the fully implicit scheme, an efficient and fast multiscale solver is proposed. This solver is based on an uncoupled system for each individual component and utilizes the Generalized Multiscale Finite Element Method (GMsFEM) to construct multiscale basis functions.
JOURNAL OF COMPUTATIONAL AND APPLIED MATHEMATICS
(2023)
Review
Biochemistry & Molecular Biology
Francisco G. Cirujano, Rafael Luque, Amarajothi Dhakshinamoorthy
Summary: Metal-organic frameworks (MOFs) have become versatile solid materials used in various applications like gas storage, separation, sensors, and catalysis. This review focuses on the use of MOFs as solid catalysts for the Henry reaction, discussing their structural properties and active sites. Comparisons with other solid catalysts in terms of activity and structural stability are made, along with suggestions for future directions in this field.
Article
Chemistry, Physical
Atsushi Ishikawa, Yoshitaka Tateyama
Summary: The study delves into the oxidative coupling of methane (OCM) through DFT calculations combined with microkinetic and reactor simulations, revealing that stepped MgO serves as the active site for OCM. The results show an increase in CH4 conversion rate with higher temperature, while C-2 selectivity decreases; conversely, C-2 selectivity increases with high partial pressure of CH4.
Article
Water Resources
Xiangjuan Yang, Qian Shao, Hussein Hoteit, Jesus Carrera, Anis Younes, Marwan Fahs
Summary: This study investigates three-dimensional natural convection processes in heterogeneous porous media using a meshless Fourier series approach. By considering a large-scale Rayleigh number to account for heterogeneity, it is found that the method is highly accurate for 3D natural convection problems.
ADVANCES IN WATER RESOURCES
(2021)
Article
Engineering, Chemical
Philippe Gouze, Alexandre Puyguiraud, Delphine Roubinet, Marco Dentz
Summary: This study investigates the pore-scale transport of a passive solute in three types of reservoir rocks with different heterogeneity characteristics. Two numerical modeling methods are used to compare the impact of pore-scale flow velocity distribution on large-scale transport behavior. Results show that the presence of numerical dispersion does not significantly affect the simulated large-scale transport compared to the impact of velocity fluctuations.
TRANSPORT IN POROUS MEDIA
(2023)
Article
Engineering, Chemical
Lazaro J. Perez, Alexandre Puyguiraud, Juan J. Hidalgo, Joaquin Jimenez-Martinez, Rishi Parashar, Marco Dentz
Summary: We study mixing-controlled chemical reactions in unsaturated porous media from a pore-scale perspective. The results show that there is a significant increase in reactive mixing for decreasing saturation, which is caused by the stronger heterogeneity of the water phase and flow field.
TRANSPORT IN POROUS MEDIA
(2023)
Article
Engineering, Chemical
Alessandra Bonazzi, Marco Dentz, Felipe P. J. de Barros
Summary: In this study, we investigate transport of an inert solute in multidimensional porous media and analyze the factors that impact solute mixing. We compare the probability distributions obtained from numerical simulations with the beta distribution and propose variable transformations to improve the fit at low concentrations. The results are validated against existing analytical solution for both homogeneous and heterogeneous media.
TRANSPORT IN POROUS MEDIA
(2023)
Article
Engineering, Chemical
Marco Dentz, Juan J. Hidalgo, Daniel Lester
Summary: This review provides an overview of concepts and approaches for quantifying passive, non-reactive solute mixing in porous media flows. It discusses the interrelated processes of stirring, dispersion, and mixing, and reviews different methods to quantify them. The review also emphasizes the multiscale nature of mixing and its dependence on medium structure and flow conditions.
TRANSPORT IN POROUS MEDIA
(2023)
Article
Environmental Sciences
Marie-Madeleine Stettler, Marco Dentz, Olaf A. A. Cirpka
Summary: Macrodispersion in heterogeneous formations is caused by spatial variability of the velocity field. Differential advection interacts with diffusion to determine effective dispersion, while pure advection is reversible and diffusion is irreversible. We found that the reversibility of macrodispersion is bigger for ensemble dispersion than for effective dispersion, challenging the use of the latter as a metric of mixing.
WATER RESOURCES RESEARCH
(2023)
Article
Water Resources
Laurent Talon, Emma Ollivier-Triquet, Marco Dentz, Daniela Bauer
Summary: Transport processes in the subsurface are strongly influenced by the heterogeneity of the porous structure. The heterogeneity of the permeability field and exchange times have significant impacts on the transient and asymptotic transport regimes. A parametric study is conducted to investigate these impacts and a continuous time random walk (CTRW) model is developed to upscale the transport behaviors.
ADVANCES IN WATER RESOURCES
(2023)
Article
Engineering, Environmental
Daniel Gutierrez-Martin, Ruben Gil-Solsona, Maarten W. Saaltink, Valenti Rodellas, Rebeca Lopez-Serna, Albert Folch, Jesus Carrera, Pablo Gago-Ferrero
Summary: This study evaluates the presence and distribution of a wide range of chemicals of emerging concern (CECs) in a Mediterranean coastal aquifer near Barcelona, Spain, and identifies potential markers and tracers for anthropogenic contamination in groundwater and seawater. The results highlight the importance of submarine groundwater discharge as a source of CECs and suggest new approaches for studying the fate and transport of pollutants.
JOURNAL OF HAZARDOUS MATERIALS
(2023)
Article
Environmental Sciences
Michela Trabucchi, Daniel Fernandez Garcia, Jesus Carrera
Summary: Wormholes are conductive channels formed in highly soluble rocks, playing a crucial role in the sustainability of saline karst aquifers. The dynamics of wormholes depend on the hydrodynamic and geochemical conditions during formation, as well as the competition for flow. However, there is a lack of direct observation and quantification of wormhole dynamics. In this study, an experimental set-up was proposed to visualize and characterize the growth of multiple wormholes, providing insights into the changes in flow and transport behavior of aquifers.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Environmental Sciences
Adria Sunyer-Caldu, Barbara Benedetti, Cristina Valhondo, Lurdes Martinez-Landa, Jesus Carrera, Marina Di Carro, Emanuele Magi, M. Silvia Diaz-Cruz
Summary: The need and availability of freshwater is a major environmental issue, aggravated by climate change. Alternative sources of freshwater, such as wastewater, require extensive treatment to remove contaminants. It is urgent to develop sustainable wastewater treatment techniques and water quality assessment methods.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Environmental Sciences
Daniel R. Lester, Marco Dentz, Prajwal Singh, Aditya Bandopadhyay
Summary: This study compares the transverse macrodispersion in porous media with different conductivity structures under purely advective transport. It is found that porous media with smooth, locally isotropic hydraulic conductivity exhibit zero transverse macrodispersion, while non-smooth or locally anisotropic conductivity fields can generate transverse macrodispersion. These findings provide insights into the mechanisms that govern transverse macrodispersion in groundwater flow.
WATER RESOURCES RESEARCH
(2023)
Article
Physics, Fluids & Plasmas
A. Ganesh, C. Douarche, M. Dentz, H. Auradou
Summary: This paper presents a numerical study on the dispersion of bacteria in a plane Poiseuille flow, modeling the bacteria as active Brownian ellipsoids. The longitudinal and transverse macroscopic dispersion coefficients are determined and their scaling with the Peclet number is studied. Three different regimes are observed: a Taylor dispersion regime at low shear rate, an intermediate active regime with increased longitudinal dispersion and decreased transverse dispersion, and a new Taylor regime with diffusivity determined by molecular diffusion coefficient. The active regime is shown to originate from the increased time taken by particles to diffuse across the channel gap, and the transition to the active regime is delayed by decreasing the channel height.
PHYSICAL REVIEW FLUIDS
(2023)
Article
Environmental Sciences
Simon Meunier, Peter K. Kitanidis, Amaury Cordier, Alan M. MacDonald
Summary: This study develops a numerical model to simulate the abstraction capacities of photovoltaic water pumping systems across Africa using openly available data. The model includes realistic geological constraints on pumping depth and sub-hourly irradiance time series. The simulation results show that for much of Africa, groundwater pumping using photovoltaic energy is limited by aquifer conditions rather than irradiance. These findings can help identify regions with high potential for photovoltaic pumping and guide large-scale investments.
COMMUNICATIONS EARTH & ENVIRONMENT
(2023)
Article
Geosciences, Multidisciplinary
Marco Dentz, James W. Kirchner, Erwin Zehe, Brian Berkowitz
Summary: In this study, we investigate anomalous transport in a hydrological catchment system over a 36-year period at kilometer scales. Using spectral analysis, we examine the fluctuation scaling of long-term time series measurements of chloride, a natural passive tracer, for rainfall and runoff. The findings suggest that the scaling behavior can be described by a continuous time random walk (CTRW) based on a power-law distribution of transition times, indicating the presence of two distinct power-law regimes in the overall travel time distribution in the catchment. The CTRW framework provides a means to assess anomalous transport in catchments and its implications for water quality fluctuations.
GEOPHYSICAL RESEARCH LETTERS
(2023)
Article
Geosciences, Multidisciplinary
Ran Holtzman, Marco Dentz, Ramon Planet, Jordi Ortin
Summary: We develop a thermodynamic framework for quasistatic dissipative systems with multiple metastable states by utilizing the return-point memory of cyclic macroscopic trajectories. Using this framework, we analyze and quantify the energy dissipation during quasistatic fluid-fluid displacements in disordered media. Numerical computations reveal that energy dissipation in quasistatic displacements is primarily caused by abrupt changes in the fluid-fluid configuration between consecutive metastable states (Haines jumps), which depend on microstructure and gravity. Comparison with quasistatic experiments helps determine the relative importance of viscous dissipation.
GEOPHYSICAL RESEARCH LETTERS
(2023)
Article
Environmental Sciences
Aronne Dell'Oca, Marco Dentz
Summary: In this study, we focus on the upscaling and prediction of ensemble dispersion in two-dimensional heterogeneous porous media, specifically transverse dispersion. We investigate the stochastic dynamics of advective particles in the heterogeneous flow field and find that transverse dispersion exhibits ultraslow diffusion due to the solenoidal character of the flow field. By analyzing particle velocities and orientations through equidistant sampling along particle trajectories obtained from direct numerical simulations, we derive a stochastic model that combines correlated Gaussian noise for transverse motion and a spatial Markov model for particle speeds. We compare the model results with detailed numerical simulations in different heterogeneous porous media.
WATER RESOURCES RESEARCH
(2023)