Article
Mechanics
H. Hao, Z. G. Xu
Summary: A novel method called DLA-QSGS, which combines diffusion limited aggregation (DLA) and quartet structure generation set (QSGS), is proposed to generate random distribution of mineral components and fluid. The reactive transport process with various pore morphology is numerically studied using lattice Boltzmann method at pore-scale. The impact of mirror morphology, channel width, and sub-channels on solid volume evolution and hydrogen ion concentration are investigated. The results suggest that increasing channel numbers is more effective than increasing channel width during CO2 fracturing.
INTERNATIONAL JOURNAL OF MULTIPHASE FLOW
(2023)
Article
Water Resources
Junyu Yang, Timan Lei, Geng Wang, Qianghui Xu, Jin Chen, Kai H. Luo
Summary: This study establishes a lattice Boltzmann (LB) method with phase change to simulate salt precipitation during brine evaporation. The proposed LB models consider gas-brine multiphase flow, brine evaporation, salt concentration evolution, salt precipitate nucleation, and growth. The numerical simulations successfully reproduce the typical salt precipitation patterns observed in experiments and investigate the competition mechanisms between nucleation and growth. Additionally, the effects of gas injection rate on salt precipitation performance are clarified. The proposed LB models have comprehensive consideration of multiphase brine evaporation, salt species transport, nucleation, and growth, which have not been done in previous studies. This work has important implications for practical engineering applications such as CO2 sequestration.
ADVANCES IN WATER RESOURCES
(2023)
Article
Energy & Fuels
M. Jiang, Z. G. Xu, Z. P. Zhou
Summary: In this study, the coupled dissolution and precipitation process in oil gas reservoirs is investigated at the scale of geological pores using the lattice Boltzmann method. It is found that the dissolution reaction rate positively impacts the consumption of reactants, while the precipitation reaction rate affects the precipitate quantity and solid morphology. The coupled process accelerates with an increase in the Peclet number, but the amount of precipitate increases with a decrease in the Peclet number.
JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING
(2021)
Article
Chemistry, Multidisciplinary
Michael S. Guzman, Jaisree Iyer, Paul Kim, Daniel Kopp, Ziye Dong, Paniz Foroughi, Mimi C. Yung, Richard E. Riman, Yongqin Jiao
Summary: Microbially induced calcium carbonate precipitation (MICP) is an emerging biotechnology that aims to reduce the environmental impact of concrete production. This study explores the mechanisms and conditions of calcium carbonate precipitation through microbial activity and chemical reactions, with the goal of applying it to the manufacture of high-density cement and concrete.
Article
Thermodynamics
Xiangwei Yin, Gangtao Liang, Jiajun Wang, Shengqiang Shen
Summary: This study numerically simulates the condensation process and heat transfer on micropillar structured surfaces with different wettabilities. The results reveal that the corner between micropillar sides and subcooled substrate, as well as the center of substrate, are favorable droplet nucleation sites. Moreover, it is found that as the contact angle increases, nucleation of condensate is delayed, the departure diameter is reduced, and departure frequency is increased. The study also presents an optimal heat transfer surface configuration based on the research findings.
INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER
(2022)
Article
Water Resources
Fethi Medjani, Mohamed Djidel, Sofiane Labar, Louiza Bouchagoura, Chouaib Rezzag Bara
Summary: Shallow aquifers in desert regions are vulnerable to natural geogenic processes and anthropogenic influences, with evaporation being a key factor leading to increased concentration of dissolved minerals. Under arid conditions, high water mineralization results in the formation of hypersaline water or brine solution with active physico-chemical mechanisms causing successive precipitation of minerals. Biological processes also play a role in influencing water quality changes, evidenced by variations in CO2 concentrations and an inverse relationship between CO2 and O2 concentrations in the studied aquifers.
APPLIED WATER SCIENCE
(2021)
Article
Engineering, Environmental
Hyun-Kyu Lee, Seeun Chang, Wooshin Park, Tack-Jin Kim, Sungbin Park, Hongrae Jeon
Summary: The study effectively purified uranium-contaminated soil-washing effluent using a precipitation/flocculation process, demonstrating the potential for water reuse and solid waste disposal.
JOURNAL OF WATER PROCESS ENGINEERING
(2022)
Article
Thermodynamics
Jiajun Wang, Gangtao Liang, Xiangwei Yin, Shengqiang Shen
Summary: In this study, pool boiling on micro-pillar structured surfaces was investigated using a three-dimensional pseudo potential phase-change lattice Boltzmann method. The joint enhancing effects of surface wettability and pillar geometrical parameters on bubble nucleation and boiling performance were analyzed. It was found that on neutral and hydrophobic surfaces, increasing the spacing of micro pillars delayed nucleation, but reduced the temperature inside the vapor film and improved heat conduction. On hydrophilic surfaces, the impact of pillar spacing on nucleation was non-monotonic and more complex, with an enhanced heat flux and significantly different nucleation positions.
INTERNATIONAL JOURNAL OF THERMAL SCIENCES
(2023)
Article
Thermodynamics
Shakeel Ahmad, Jingtan Chen, Chika Eze, Jiyun Zhao
Summary: The study investigates the nucleation site interaction and nucleate boiling heat transfer on a hybrid rough surface with multiple cavities and pillars using a two-dimensional pseudopotential phase-change lattice Boltzmann method (LBM). It is found that the hybrid surface enhances heat transfer area and reduces induced flow effects, leading to higher heat flux compared to a simple rough surface. The presence of pillars activates suppressed cavities and increases heat flux, with different configurations affecting the heat transfer performance. Additionally, saturated boiling curves show higher heat flux in nucleate boiling for the hybrid surface and increasing pillar height can further enhance heat transfer in the developing region.
INTERNATIONAL JOURNAL OF THERMAL SCIENCES
(2021)
Article
Thermodynamics
Yunjie Xu, Linlin Tian, Chunling Zhu, Ning Zhao
Summary: In this study, a three-dimensional numerical simulation based on the lattice Boltzmann method (LBM) is used to analyze the dynamic and thermodynamic behaviors of droplet impingement and boiling on heated surfaces. The simulation successfully captures the process of vapor bubble nucleation, growth, coalescence, and even burst at the droplet interface. Four typical regimes including film evaporation, nucleate boiling, transition boiling, and film boiling are numerically reproduced. The study reveals the importance of vapor bubble dynamics in heat transfer performance and identifies three different rebound types.
APPLIED THERMAL ENGINEERING
(2023)
Article
Engineering, Chemical
Yutian Zhang, Fei Jiang, Takeshi Tsuji
Summary: The influence of pore space heterogeneity on mineral dissolution and permeability evolution in porous media was investigated using a numerical approach. It was found that dissolution patterns strongly depended on pore heterogeneity at high Pe and Da numbers. Additionally, six dissolution regimes and four porosity-permeability relationship types were observed in the simulations.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Materials Science, Ceramics
Jarrod Crum, Joelle T. Reiser, Benjamin P. Parruzot, James J. Neeway, Jeff F. Bonnett, Sebastien N. Kerisit, Scott K. Cooley, Joseph Ryan, Gary L. Smith, R. Matthew Asmussen
Summary: The glass dissolution rate may accelerate after prolonged time due to Stage III behavior, which is crucial for long-term performance in a repository. A study on 24 glass compositions revealed that CaO, Al2O3, B2O3, and ZrO2 are significant factors influencing Stage III behavior. Glasses with different compositions show varied responses to zeolite seeding, with higher concentrations of certain components leading to sustained or progressive acceleration in dissolution rate.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2021)
Article
Computer Science, Interdisciplinary Applications
Xiaolong He, Qian Yang, Haonan Peng, Jianmin Zhang
Summary: A modified lattice Boltzmann pseudopotential multicomponent and multiphase model with tunable surface tension is developed and analyzed. The effect of surface tension on bubble dissolution process is investigated, showing that larger surface tension leads to dramatic deformation and smaller equilibrium radius. The convection process on the interface is the dominant factor in the oscillation of the average dissolved gas concentration, which takes longer to reach equilibrium than the bubble radius due to slow diffusion process.
COMPUTERS & FLUIDS
(2022)
Article
Materials Science, Multidisciplinary
Teo Boutin, Werner Verdier, Alain Cartalade
Summary: Most lattice Boltzmann methods neglect the curvature-driven motion of interfaces in the simulation of dissolution and precipitation problems. To overcome this limitation, the authors propose a phase-field model derived from a thermodynamic functional of grand-potential, which allows for the inclusion of curvature-driven motion. The model consists of equations for the phase-field and the chemical potential, and a counter term is added to the phase-field equation to cancel out the curvature-driven motion. The validity of the model is demonstrated through numerical simulations and validations.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Thermodynamics
Shakeel Ahmad, Huaqiang Liu, Yu Shi, Jingtan Chen, Jiyun Zhao
Summary: The study investigates the nucleation site interactions between two hydrophobic cavities on a hydrophilic surface using a two-dimensional pseudopotential phase-change lattice Boltzmann method. The research shows that there is an optimal pitch distance for a mixed wettability surface, where heat flux and heat transfer coefficient are highest due to hydrodynamic interaction intensity and low thermal interaction intensity. Additionally, bubble nucleation mechanism and time differ among surfaces.
INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER
(2021)
Article
Environmental Sciences
Philipp Roesch, Christian Vogel, Thomas Huthwelker, Philipp Wittwer, Franz-Georg Simon
Summary: Fluorine K-edge X-ray absorption near-edge structure (XANES) spectroscopy was used for the first time to detect per- and polyfluoroalkyl substances (PFAS) in soils and sewage sludges, offering the ability to differentiate between inorganic and organic fluorides without sample pre-treatment. While direct detection of targeted PFAS in bulk-XANES spectroscopy was not feasible in low concentration samples, direct analysis of pure PFAS showed promise for analyzing organofluorine species in more concentrated samples. Additionally, combustion ion chromatography (CIC) measurements emphasized that sewage sludges are a significant source of organic fluorine in agriculture.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2022)
Article
Chemistry, Physical
Anthony Boucly, Luca Artiglia, Emiliana Fabbri, Dennis Palagin, Dino Aegerter, Daniele Pergolesi, Zbynek Novotny, Nicolo Comini, J. Trey Diulus, Thomas Huthwelker, Markus Ammann, Thomas J. Schmidt
Summary: Experimental results show that in the oxygen evolution reaction (OER) process, the surface of the La0.2Sr0.8CoO3-delta perovskite OER catalyst enriches cobalt active sites, leading to the formation of cobalt oxyhydroxide. This evolution of a cobalt-enriched oxide surface into a new phase is detected in situ and after the OER.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Energy & Fuels
Mohamed Mahrous, Enzo Curti, Sergey Churakov, Nikolaos Prasianakis
Summary: This paper aims to obtain the petrophysical parameters of Indiana limestones in order to reduce uncertainties in core-scale reactive transport simulations of carbonate rocks. By combining high resolution tomography with pore scale calculations, the rock minimum representative volume, frequency distributions of petrophysical parameters, relationships between the parameters, and the spatial correlation model and lengths of the rock have been determined.
JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING
(2022)
Article
Chemistry, Physical
Andrzej Kulka, Anna Hanc, Katarzyna Walczak, Justyna Plotek, Jianguo Sun, Li Lu, Camelia Borca, Thomas Huthwelker
Summary: This study elaborates the phase evolution of MoS2 during the (de)sodiation processes and proposes a novel concept of the (de)sodiation mechanism. The results provide insight into the electrochemical performance of MoS2 and contribute to the rational design of MoS2 electrodes.
ENERGY STORAGE MATERIALS
(2022)
Article
Forestry
J. R. Marius Tuyishime, Gbotemi A. Adediran, Bengt A. Olsson, Therese Sahlen Zetterberg, Lars Hogbom, Marie Spohn, Hyungwoo Lim, Wantana Klysubun, Camelia N. Borca, Thomas Huthwelker, Jon Petter Gustafsson
Summary: Application of wood ash to forests can restore pools of phosphorus and other nutrients. This study investigates the mechanisms affecting the fate of ash-phosphorus in the organic layer and finds that ash application increases the solubility of phosphorus in the soil.
FOREST ECOLOGY AND MANAGEMENT
(2022)
Article
Chemistry, Physical
Jerry P. Owusu, Konstantinos Karalis, Nikolaos I. Prasianakis, Sergey V. Churakov
Summary: In a nuclear waste repository, gases generated from the corrosion of metals and organic degradation should be able to migrate through the multibarrier system to prevent pressure build-up. Diffusion is identified as the key mechanism for gas transport in water-saturated medium, and the diffusion coefficient is influenced by nanopore size and temperature.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Editorial Material
Environmental Sciences
Olaf Kolditz, Diederik Jacques, Francis Claret, Johan Bertrand, Sergey V. Churakov, Christophe Debayle, Daniela Diaconu, Kateryna Fuzik, David Garcia, Nico Graebling, Bernd Grambow, Erika Holt, Andres Idiart, Petter Leira, Vanessa Montoya, Ernst Niederleithinger, Markus Olin, Wilfried Pfingsten, Nikolaos I. Prasianakis, Karsten Rink, Javier Samper, Istvan Szoeke, Reka Szoeke, Louise Theodon, Jacques Wendling
Summary: Data science has become an important tool in various scientific and industrial fields, disrupting research methods. Machine learning methods have been developed to accelerate numerical simulations and applied to nuclear waste management. The challenge now is integrating multi-chemical-physical, coupled processes, multi-scale and probabilistic simulations in Digital Twins (DTw) to predict the performance of physical systems. The development of DTw concepts for geological systems in radioactive waste management is particularly challenging due to complexities and uncertainties at varying time and spatial scales.
ENVIRONMENTAL EARTH SCIENCES
(2023)
Article
Chemistry, Physical
Adrian-Iulian Borhan, Daniel-Dumitru Herea, Marius-Adrian Husanu, Dana Georgeta Popescu, Camelia Nicoleta Borca, Thomas Huthwelker, Georgiana Bulai, Ioana Radu, Alin Constantin Dirtu, Daniela Dirtu, Carmen Mita, George Stoian, Gabriel Ababei, Nicoleta Lupu, Aurel Pui, Daniel Gherca
Summary: Efforts have been made to develop efficient heterogeneous nano-particle systems for solar light-driven photodegradation. In this study, a chemically-engineered multi-component system was formulated as a recyclable, nontoxic, active and inexpensive catalyst for the degradation of tetracycline antibiotic. The nanoflower-like heteronanostructure showed enhanced photodegradation capability by using FeOOH nanografting of Al-based SrTiO3 perovskite material.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Adrian Iulian Borhan, Adrian Iulian Ghemes, Marius-Adrian Husanu, Dana-Georgeta Popescu, Camelia Nicoleta Borca, Thomas Huthwelker, Ioana Radu, Alin Constantin Dirtu, Daniela Dirtu, Georgiana Bulai, Nicoleta Lupu, Mircea Nicolae Palamaru, Alexandra-Raluca Iordan, Daniel Gherca
Summary: We reported the development of a high-operative photocatalyst with improved charge trapping characteristics for enhanced solar light-driven photocatalytic degradation. The synthesized samples were investigated using various characterization techniques to understand their structural, morphological, optical, and electronic properties. The fibrous photocatalyst achieved a high-to-total degradation of tetracycline antibiotic under visible light irradiation, demonstrating its potential for efficient pollutant removal.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Inorganic & Nuclear
Fabiana Machado Ferreira de Araujo, Daniel Duarte-Ruiz, Holger-Dietrich Sassnick, Marie C. Gentzmann, Thomas Huthwelker, Caterina Cocchi
Summary: In this study, the stability and electronic structure of six ScF3 polymorphs were evaluated using first-principles calculations and X-ray spectroscopy. The results showed the transition between low- and high-temperature phases mainly consists of a rigid rotation of the lattice. Analysis of the computational results provided insights into the electronic origin of the absorption maxima and the excitonic effects in the spectra. Comparison with experimental measurements confirmed the presence of high- and low-temperature polymorphs, but also suggested the presence of defects or residual traces of metastable phases in the sample.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Fernanda Brandalise Nunes, Nicolo Comini, J. Trey Diulus, Thomas Huthwelker, Marcella Iannuzzi, Jurg Osterwalder, Zbynek Novotny
Summary: Carboxylic acids can bind to titanium dioxide (TiO2) and form surface superstructures, but exposure to water leads to loss of the ordered surface structure. Research shows that a dynamic equilibrium exists between adsorbed formic acid and water molecules on the formate-covered surface. Understanding and controlling this equilibrium process is crucial for enhancing the self-cleaning properties of TiO2.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Tobias Jager, Jemp Keup, Nikolaos I. Prasianakis, Stephan Leyer
Summary: In this paper, we study the liquid entry pressure and liquid-gas interface shape of a hydrophobic pillar-pore structure. We theoretically analyze the constant mean curvature problem and derive an analytical expression for the liquid entry pressure. We also compare our theoretical findings to multiphase lattice Boltzmann simulations and find agreement, validating our model.
Article
Chemistry, Physical
Fernanda Brandalise Nunes, Nicolo Comini, Trey Diulus, Thomas Huthwelker, Marcella Iannuzzi, Jurg Osterwalder, Zbynek Novotny
Summary: Carboxylic acids dissociatively bind to titanium dioxide (TiO2), forming surface superstructures detected by low-energy electron diffraction. However, exposure to water disrupts the ordered surface structure. Investigation of the formate-covered surface using diffraction, spectroscopy, and ab initio simulations reveals a dynamic equilibrium between adsorbed formic acid and water molecules. This equilibrium process is crucial for understanding the self-cleaning properties of TiO2, as the formic acid monolayer contributes to the surface's amphiphilic character.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Physics, Fluids & Plasmas
Meysam Khatoonabadi, Nikolaos I. Prasianakis, John Mantzaras
Summary: A lattice Boltzmann model is developed for isothermal multicomponent flows with catalytic reactions, accounting for velocity slips and concentration jumps. The model shows good agreement with computational fluid dynamics results in the continuum regime and is applicable in capturing slip velocity at high Knudsen numbers.
Article
Environmental Sciences
Muhammad H. Rashid, Camelia N. Borca, Jacinta M. Xto, Thomas Huthwelker
Summary: This study demonstrates a method for analyzing airborne aerosols using X-ray absorption spectroscopy (XAS). By generating aerosols from different salt solutions, the chemical and physical properties of both crystalline and amorphous matter can be analyzed. This method is useful for studying environmentally relevant systems and atmospheric science.
ENVIRONMENTAL SCIENCE-ATMOSPHERES
(2022)
