Article
Chemistry, Physical
Sebastien N. Kerisit, Pauline G. Simonnin, Michel Sassi, Kevin M. Rosso
Summary: This study used molecular dynamics simulations to investigate the effects of electric field perturbation on the structure and dynamics of mineral-water interfaces. The results showed that the size and direction of the electric field, the confinement of the interface, and the density and distribution of surface charge all had significant impacts on the structure and dynamics of the interface. Therefore, atomic-level structure and heterogeneities should be considered when developing models of the electrochemical properties of mineral-water interfaces.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Yonggang Wu, Jihua Zhang, Bingwei Long, Hong Zhang
Summary: The atomic and electronic structures of ZnWO4 (010) surfaces were analyzed using generalized-gradient approximation and hybrid functional calculations. The stability of different surface terminations under certain thermodynamic equilibrium conditions was investigated, with DL-W termination showing potential for visible-light absorption and H-2 evolution. The presence of a fat band of surface states in DL-W termination was found to facilitate electron transitions between the valence and conduction bands, contributing to visible-light absorption and potentially aiding in H-2 and O-2 generation.
Article
Chemistry, Physical
Sarwar Hussain, Amir Haji-Akbari
Summary: This study proposes a heuristic method to detect finite size artifacts in molecular simulations of nucleation by examining the extension of critical nuclei and the thermodynamic and structural properties of the inter-image liquid. The effectiveness of this method is verified in the Lennard-Jones liquid, and it is found that the prevalence of spanning critical nuclei is the primary indicator of finite size artifacts.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Nanoscience & Nanotechnology
Chih-Hao Tsao, Tang-Kai Yang, Kun-You Chen, Chan-En Fang, Mitsuru Ueda, Felix H. Richter, Juergen Janek, Chi-cheng Chiu, Ping-Lin Kuo
Summary: Two types of ion-conducting polyimides were synthesized as cathode binders for lithium-ion batteries, showing different electrochemical performances. The coordination-type polyimide (EPI) slows Li-ion diffusion, while the ion-type polyimide (SPI) reduces concentration polarization and achieves higher C-rate performance.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Farzad Khorrami, Mohammad H. Kowsari
Summary: This research uses molecular dynamics simulations to study the behavior of ionic liquids confined in nanopores. The results reveal heterogeneous local structures and dynamics, with significant differences depending on the position of the ions relative to the pore walls. The interaction between the ionic liquid and different wall materials, such as rutile and graphite, also affects the behavior of the confined system.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Review
Chemistry, Multidisciplinary
Ricardo Garcia
Summary: The properties of graphite, few layer, and 2D materials have led to various applications in biosensing, energy storage, and water desalination. This review discusses the recent experimental and theoretical advancements in understanding the structure of water on these materials' surfaces, revealing different layer structures under different conditions and the absence of water molecules near aged material surfaces.
Article
Multidisciplinary Sciences
Bo Wen, Marcos F. Calegari Andrade, Li-Min Liu, Annabella Selloni
Summary: In this study, the interaction between water and the TiO2(110) surface was investigated using molecular dynamics simulations. It was found that the equilibrium fraction of water dissociation at the TiO2(110) interface is 22 +/- 6%. This result suggests that the TiO2(110) interface has higher water photooxidation activity compared to the TiO2(101) interface.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Multidisciplinary Sciences
Cillian Cockrell, Kostya Trachenko
Summary: This article presents the double universality observed in matter above the critical point, including the transition between liquid and gas states and its operation in various supercritical fluids. This research provides theoretical guidance for improved deployment of supercritical fluids in environmental applications.
Article
Chemistry, Multidisciplinary
Andrey Sarikov, Anna Marzegalli, Luca Barbisan, Massimo Zimbone, Corrado Bongiorno, Marco Mauceri, Danilo Crippa, Francesco La Via, Leo Miglio
Summary: The annihilation mechanism of stacking faults (SFs) in epitaxial 3C-SiC layers grown on Si(001) substrates was studied using molecular dynamics simulations. Two SF annihilation scenarios were revealed under slightly compressive strain conditions, showing how the interaction of partial dislocations affects the evolution of SFs. These results provide insights into the reduction of SF concentrations in epitaxial 3C-SC layers on Si substrates.
Article
Polymer Science
Wenlin Zhang, Lingyi Zou
Summary: Incompatible polymer blends under deep supercooling conditions were investigated using MD simulations to understand crystal nucleation. The presence of slow and incompatible chains can hinder crystal nucleation and growth, while enhanced molecular mobility in weakly segregated blends can lead to faster growth of crystalline order. Strongly segregated blends promote the growth of crystalline order near interfaces between different polymer domains.
Article
Chemistry, Physical
Sarwar Hussain, Amir Haji-Akbari
Summary: Computational studies of crystal nucleation can be influenced by finite size effects, affecting the composition and rates of nucleation. Depending on the size of the model ice nucleating particles (INPs), different regimes of rate dependence on INP dimension can be identified.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Himanshu Singh, Sumit Sharma
Summary: This study reveals that the hydration free energies of linear alkanes are governed by the small length-scale hydrophobic effect, unlike the case of large spherical solutes.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Jonas Heggemann, Simon Aeschlimann, Tobias Dickbreder, Yashasvi S. Ranawat, Ralf Bechstein, Angelika Kuehnle, Adam S. Foster, Philipp Rahe
Summary: The adsorption of water on calcite(104) was examined using density functional theory (DFT) and non-contact atomic force microscopy (NC-AFM) in ultra-high vacuum with coverage up to one monolayer (ML). DFT calculations showed that water preferentially adsorbed on the bulk-like carbonate group rows of the (2 x 1) reconstructed surface. Additionally, an apparent water attraction due to carbonate group reorientation suggested island formation for water adsorbed on the reconstructed carbonate group rows. Experimentally, water was found to occupy specific positions within the (2 x 1) unit cell up to 0.5 ML, form islands at coverage between 0.5 and 1 ML, and exhibit a (1 x 1) structure at full monolayer coverage.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Menghao Yang, Yifei Mo
Summary: The text discusses the interface issues between Li metal anode and solid electrolyte in solid-state batteries, revealing the harmful effects of the interfacial defect Li layer on battery performance. It also explores how interfaces with good lattice coherence can reduce Li defects and suppress interface failure.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Waruni Karunaratne, Shobha Sharma, Benjamin M. Ocko, Claudio J. Margulis
Summary: This article explores the fundamental properties of molten salts and the structural changes at interfaces under applied electrical bias using X-ray reflectivity experiments. By utilizing conductive diamond for reflectivity experiments, the authors are able to gain atomic level information at the liquid side of the interface under extreme temperature conditions, providing insights into the behavior of different species at the interface.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Engineering, Civil
Zigong Ning, Rong Li, Huishu Lian, Shuang Zhou, Peng Liao, Chongxuan Liu
Summary: Attachment is a vital strategy for microorganisms in soil and groundwater systems, and flow-interruption events can significantly affect bacterial detachment and release. This study found that metal-reducing bacterium Shewanella oneidensis strain (MR1) behaved as colloidal particles under continuous flow conditions but experienced a burst release of bacteria during flow-interruption events. Factors such as adhesive forces, attachment site capacity, and flow interruption duration influenced the magnitude of this burst release. This has important implications for understanding bacterial migration and attachment in dynamic hydraulic environments.
JOURNAL OF HYDROLOGY
(2021)
Article
Engineering, Civil
Dongfang Ke, Rong Li, Chongxuan Liu
Summary: This study investigated bioclogging in heterogeneous porous media using a reactive-transport model, finding that biomass accumulation is mainly controlled by substrate transport and shear stresses impact hydraulic conductivity homogenization. Significant shearing-induced detachment resulted in increased heterogeneity in hydraulic conductivity and a macroscopic correlation was established between porosity reduction and hydraulic conductivity reduction due to biomass growth. Flow velocity and shearing-induced biomass detachment were identified as significant factors affecting this correlation.
JOURNAL OF HYDROLOGY
(2021)
Article
Engineering, Environmental
Lili Zhang, Cheng Zhang, Keting Lian, Chongxuan Liu
Summary: The study found that antibiotic contamination has an impact on microbial community structures and functions in hyporheic zone sediments, potentially posing a threat to river ecosystem functions.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Agricultural Engineering
Gang Tang, Binrui Li, Bowei Zhang, Chen Wang, Guangci Zeng, Xing Zheng, Chongxuan Liu
Summary: Using FT-ICR MS and fluorescence spectroscopy, this study examined the transformation of DOM and DON during A2O processes, showing that anaerobic degradation reduced the mass of influent DOM/DON, anoxic denitrified DON and generated DOM, and oxic processes led to DOM mineralization and ammonia nitrogen-DON conversion. Increases in aromaticity and unsaturation degree after A2O processes were associated with Proteobacteria (positively) and Bacteroidetes (negatively), providing important insights into DOM/DON dynamics in wastewater treatment plants.
BIORESOURCE TECHNOLOGY
(2021)
Article
Engineering, Civil
Xin Wang, Rong Li, Yong Tian, Chongxuan Liu
Summary: A machine learning-assisted approach was proposed to estimate watershed-scale Water Environmental Capacity (WEC) by using a process-based model to simulate contaminant concentrations and an artificial neural network (ANN) to link contaminant inputs with critical locations. The integration of ANN in WEC estimation is computationally efficient and can be used for water environmental management in complex river network systems.
JOURNAL OF HYDROLOGY
(2021)
Article
Environmental Sciences
Peng Zhang, Chun Cao, Ying-Hui Wang, Kai Yu, Chongxuan Liu, Chen He, Quan Shi, Jun-Jian Wang
Summary: The research reveals that dissolved organic matter in river sediments varies in chemical composition at different depths or river reaches, and anthropogenic activities have significant impacts on surface sediment.
SCIENCE OF THE TOTAL ENVIRONMENT
(2021)
Article
Engineering, Environmental
Shuling Chen, Thimo Klotzbuecher, Oliver J. Lechtenfeld, Hanlie Hong, Chongxuan Liu, Klaus Kaiser, Christian Mikutta, Robert Mikutta
Summary: The study found that repeated sorption of identical DOM solutions led to a stabilization in MOM formation efficiency, while depletion of high-affinity compounds further decreased MOM formation efficiency. Although continued exchange between DOM and MOM molecules altered the composition of DOM, it did not impact MOM formation efficiencies. The interactions between the sorptivities of DOM components and mineral surface chemistry explain the legacy effects that regulate fluxes and distribution of organic matter in the soil.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Article
Materials Science, Multidisciplinary
Marie Le Pivert, Hongri Suo, Gang Tang, Han Qiao, Zhicheng Zhao, Nathan Martin, Chongxuan Liu, Yamin Leprince-Wang
Summary: In this study, iron oxide cocatalysts were successfully deposited on the surface of ZnO nanostructures to extend the photocatalyst's absorption spectral range and enhance photocatalytic efficiency. An optimal deposition concentration of 0.06% iron led to an 11% improvement in Methyl Orange photocatalytic degradation under natural sunlight. Photocorrosion damages were observed under a powerful UV light source, with different effects on ZnO regions covered by iron oxide and uncovered regions.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Binrui Li, Peng Liao, Peng Liu, Dengjun Wang, Zhihang Ye, Jingfu Wang, Jingan Chen, Zigong Ning, Yi Jiang, Chongxuan Liu
Summary: This study investigates the formation, stability, and transport behavior of NOM-Cr(iii) colloids in aquatic environments. The results show that the formation and stability of NOM-Cr(iii) colloids depend on the C/Cr ratio and NOM source. The stability of the colloids is enhanced through electrostatic and steric interactions, and they can remain stable in river waters and groundwaters with low electrolyte concentrations.
ENVIRONMENTAL SCIENCE-NANO
(2022)
Article
Environmental Sciences
Han Qiao, Binrui Li, Shiwen Hu, Chongxuan Liu
Summary: A fast one-pot method was developed for the preparation of Cu/CS/Si ternary composites, which efficiently remove tetracycline from aqueous solutions. The Cu/CS/Si composites showed high sorption capacity for tetracycline and excellent reusability.
Article
Soil Science
Mingyu Su, Chongxuan Liu, Lian-Ping Wang, Wenjuan Zheng
Summary: In this study, an alternative modelling framework to estimate the saturated hydraulic conductivity (K-sat) of soil was proposed. The framework uses the void ratio and arithmetic mean diameter to estimate K-sat. The results showed that the Sauter mean diameter performed better than other diameter indicators and PTF-based models. This study provides guidance for future empirical relationships between soil water retention curves, other soil properties, and continuous particle size distribution functions.
EUROPEAN JOURNAL OF SOIL SCIENCE
(2022)
Article
Environmental Sciences
Gang Tang, Xing Zheng, Shiwen Hu, Binrui Li, Shuling Chen, Tong Liu, Bowei Zhang, Chongxuan Liu
Summary: This study found that microbial community shifts under different temperatures can influence the molecular compositions of dissolved organic matter (DOM), with higher temperatures stimulating the production of macromolecular species and increasing DOM generation.
ENVIRONMENTAL POLLUTION
(2022)
Article
Engineering, Environmental
Xinyue Shen, Huiyan Zhu, Pei Wang, Lirong Zheng, Shiwen Hu, Chongxuan Liu
Summary: This study established a model for quantifying Cd species during phase transformation based on batch experiments and mechanistic insights, revealing the effects of Fe(II) concentrations on the formation of secondary Fe minerals and the distribution of Cd and FA. The results contribute to an in-depth understanding of the mobility of Cd in the environment and provide a method for quantifying the dynamic behavior of heavy metals in multi-reactant systems.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Environmental Sciences
Yanhua Duan, Rong Li, Kai Yu, Guangci Zeng, Chongxuan Liu
Summary: Spatial and temporal variations in groundwater arsenic concentrations are mainly influenced by changes in geochemical and hydrodynamic conditions. Competitive adsorption between arsenic and phosphate promotes arsenic desorption but some arsenic remains slowly desorbed or irreversibly sorbed in the system. Water extraction accelerates arsenic transport between layers, increasing the overall rate of arsenic release from diffusion-limited zones.
SCIENCE OF THE TOTAL ENVIRONMENT
(2022)
Article
Chemistry, Physical
Guangyuan Ren, Shaoqing Chen, Junxian Zhang, Nianji Zhang, Chuanlai Jiao, Haifa Qiu, Chongxuan Liu, Hsing-Lin Wang
Summary: The N-doped porous carbon spheres synthesized using a template-free strategy exhibit excellent electrocatalytic activity and stability in the oxygen reduction reaction, attributed to the abundant active sites of N-species and carbon defects distributed throughout the porous carbon nanosheets.
JOURNAL OF MATERIALS CHEMISTRY A
(2021)
Article
Geochemistry & Geophysics
Xinze Lu, Geoffrey J. Gilleaudeau, Brian Kendall
Summary: The Late Ordovician mass extinction is the first major extinction event in the Phanerozoic, but the reasons for the decline in global biodiversity before the extinction are not well understood.
GEOCHIMICA ET COSMOCHIMICA ACTA
(2024)
Article
Geochemistry & Geophysics
Junyao Kang, Daniel D. Gregory, Benjamin Gill, Shiqiang Huang, Changxin Lai, Zhaoshan Chang, Huan Cui, Ivan Belousov, Shuhai Xiao
Summary: Sedimentary pyrite is an important geological archive, but it can be altered by diagenetic and hydrothermal processes. This study successfully trained machine learning algorithms to distinguish pyrite origins using trace element data. The approach was validated and applied to identify the origins of pyrite in two sedimentary successions in South China.
GEOCHIMICA ET COSMOCHIMICA ACTA
(2024)