Article
Engineering, Environmental
Jie Yu, Haiqing Hao, Guixia Fan, Baoxun Zhao
Summary: A metal-organic framework, MIL-100(Fe), was synthesized and demonstrated to be effective in removing dodecylamine from wastewater. The study investigated the capture mechanism of dodecylamine by MIL-100(Fe) through experiments and molecular simulations. The results showed that electrostatic attraction, coordination interaction, and hydrogen bonding played important roles in dodecylamine capture. Moreover, MIL-100(Fe) exhibited excellent regeneration property and stability, making it a potential adsorbent for efficient removal of dodecylamine from wastewater.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Chemistry, Physical
Jacob Startt, Remi Dingreville, Stephen S. Raiman, Chaitanya Deo
Summary: The dissolution and depletion of chromium in salt facing nickel alloy surfaces is a major degradation mechanism in molten salt technology. Through density functional theory, this research investigates the electronic level interactions that may lead to chromium depletion on a Ni (100) surface exposed to various adsorbed salt species. Results show that nickel preferentially segregates to the surface layer under vacuum, but chromium segregation becomes more favorable in the presence of adsorbed anionic salt species, such as chlorine, fluorine, or oxygen.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Tingqiang Yang, Shuang Yang, Wei Jin, Yule Zhang, Nicolae Barsan, Anne Hemeryck, Swelm Wageh, Ahmed A. Al-Ghamdi, Yueli Liu, Jing Zhou, Wen Chen, Han Zhang
Summary: The (100) surface of alpha-MoO3 is found to be the active surface for amine sensing, and its surface chemistry has been well understood through density functional theory (DFT) calculations.
Article
Chemistry, Applied
Ning Gu, Yueyang Xu, Yan Yin, Xuzhao Gao, Yongping Zeng
Summary: SOx released from the combustion of sulfur-containing compounds in fuels can pollute the environment and have a serious impact on human health. Adsorption desulfurization using metal-organic frameworks (MOFs) is an effective and environmentally friendly technique. In this study, Ni@MIL-100(Fe)-SA adsorbent was prepared and its adsorption performance for thiophene and benzothiophene was evaluated. The results showed that Ni2+ successfully loaded onto MIL-100(Fe)-SA, and the adsorbent exhibited high adsorption capacities for both compounds. The regenerated adsorbent also maintained good crystallinity after recycling.
MICROPOROUS AND MESOPOROUS MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Man Jiang, Hui Du, Ao Gan, Muyi Ni, Bin Zhao
Summary: Radiotoxic Po, mainly formed as PbPo, is produced during normal operation of lead-bismuth eutectic in lead-bismuth fast reactors and accelerator-drive systems. Some hazardous PbPo molecules evaporate and accumulate in the cover gas. This study investigated the adsorption and dissociation of PbPo on Pd surfaces using density functional theory. The results showed that PbPo strongly chemisorbs on Pd(100), Pd(110), and Pd(111) surfaces, with adsorption energies ranging from -1.14 eV to -5.36 eV.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Chemistry, Physical
Yinghao Sun, Yine Ren, Y. Frank Cheng
Summary: This study investigates the stable hydrogen adsorption configurations at the emergence of an edge dislocation on an iron crystal using density functional theory. The results show that the dislocation core is the stable site for hydrogen adsorption, and oxygen, water vapor, and methane can also adsorb at the dislocation with higher stability than hydrogen.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Xiujun Wang, Weitao Pan, Xiaoqing Yuan, Baitao Li
Summary: In this study, density functional theory calculations were used to investigate the effect of iron doping in Ni3Fe(111) catalyst on the carbon resistance during methane reforming with CO2. The results showed that the energy barrier for CH dissociation on Ni3Fe(111) was lower than on Ni(111), indicating that the former was more favorable for carbon formation. Additionally, the rate of C binding with O to form CO was much faster on Ni3Fe(111) compared to pure Ni(111). Experimental results further confirmed that the carbon deposition on Ni3Fe/gamma-Al2O3 was less than on Ni/gamma-Al2O3.
APPLIED SURFACE SCIENCE
(2022)
Article
Engineering, Chemical
Marcia P. Silva, Ana M. Ribeiro, Claudia G. Silva, Kyung Ho Cho, U-Hwang Lee, Joaquim L. Faria, Jose M. Loureiro, Jon-San Chang, Alirio E. Rodrigues, Alexandre Ferreira
Summary: The main objective of this study is to design an efficient adsorptive process to extract water from thin air using MIL-100(Fe) as the adsorbent. The study evaluated the suitability and affinity of MIL-100(Fe) towards CO2, N-2, O-2, and H2O through equilibrium and dynamic studies. The research also developed models and analyzed the adsorption behavior and regeneration capability of MIL-100(Fe) using various techniques.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Engineering, Environmental
Tahmid Hasan Rupam, Timothy Steenhaut, Mujib L. Palash, Yaroslav Filinchuk, Sophie Hermans, Bidyut Baran Saha
Summary: Metal organic frameworks (MOFs) are gaining increasing research interest in thermal energy storage and conversion. In this study, a green synthesis procedure was used to produce a promising MOF for high water sorption, MIL-100(Fe), and its transition metal-doped derivatives. The synthesized materials were tested for water sorption and their surface properties were analyzed. The results showed that the nickel-doped MIL-100(Fe) exhibited the highest cooling effect and total surface free energy among the studied MOFs. The correlation between surface properties and water adsorption isotherms can provide crucial information for developing efficient thermal energy storage and conversion systems.
CHEMICAL ENGINEERING JOURNAL
(2022)
Review
Materials Science, Multidisciplinary
Hongyu Chu, Chong-Chen Wang
Summary: In this review, the recent progress and characteristics of MIL-100(Fe)-based materials for water decontamination via adsorption, separation, and advanced oxidation processes (AOPs) are summarized. The existing challenges and limitations of these materials are discussed and future perspectives for sustainable application in water remediation are proposed.
PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL
(2023)
Article
Chemistry, Applied
Xiuying Zhu, Mengjie Li, Xiong-Fei Zhang, Jianfeng Yao
Summary: Utilizing delignified balsa wood as a substrate, a high-performance MIL-100@Wood composite material is developed for organic pollutant remediation. The composite demonstrates high adsorption capacity, effective treatment volume, practicality, and stability.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Article
Geochemistry & Geophysics
Bing Li, Xuefa Shi, Chuanshun Li, Qingfeng Hua, Xinfang Li, Quanshu Yan
Summary: This study uses first-principles calculations to simulate the outer-sphere adsorption structures on the (001) and (00-1) surfaces of kaolinite. It is found that both surfaces can serve as adsorption surfaces, but the (00-1) surface forms more stable adsorption structures due to the absence of hydroxyl group repulsion effects. The adsorption process involves electron transfer and the formation of hydrogen bonds.
Article
Environmental Sciences
Feiyue Jia, Donghua Zhao, Mengzhao Shu, Feifei Sun, Dongbo Wang, Chen Chen, Yu Deng, Xiaoming Zhu
Summary: Co/Fe-MIL-100, which was modified by adding Co2+ in the synthesis process, showed satisfactory performance in removing tetracycline. It had high removal efficiency in the initial concentration range and could still remove a significant amount of tetracycline at higher concentrations. The coexistence of inorganic anion decreased the adsorption capacity of tetracycline, with CO32- having a more noticeable inhibitory effect than Cl-. The Langmuir model fitting had a higher correlation coefficient and the kinetics better fitted a pseudo-second-order reaction.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2022)
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, Physical
Shijiu Liu, Zhikang Zhou, Jianmin Chen, Yu Fu, Canying Cai
Summary: The adsorption and dissociation of CO2 on perfect and oxygen-deficient gamma-Al2O3(1 0 0) were studied using first-principles calculations. It was found that CO2 molecules physically absorb at perfect gamma-Al2O3(1 0 0) without decomposition. However, in the presence of oxygen vacancies, CO2 can directly decompose or adsorb at adjacent Al sites and then rotate to the oxygen vacancy for decomposition. The charge transfer between CO2 and the surface was analyzed to understand the effect of oxygen deficiency on CO2 adsorption and decomposition. Overall, the presence of oxygen vacancies promotes CO2 activation and has practical importance in catalytic CO2 conversion and controlling oxidation processes.
APPLIED SURFACE SCIENCE
(2023)
Article
Engineering, Mechanical
S. J. Eder, P. G. Grutzmacher, T. Spenger, H. Heckes, H. Rojacz, A. Nevosad, F. Haas
Summary: The study utilizes a fully atomistic approach to model the finishing process and explore important aspects of work piece development on the microscopic scale. Through a large-scale simulative parametric study of four key grinding parameters, it was found that blunt abrasives and elevated temperatures have the greatest and most complex impact on near-surface microstructure and stresses.
Article
Materials Science, Multidisciplinary
Johannes Kirschner, Wernfried Mayr-Schmoelzer, Johannes Bernardi, Robert Gaschl, Sabine Schwarz, Clemens Simson, Gregor B. Vonbun-Feldbauer, Christoph Eisenmenger-Sittner
Summary: This study investigated the phase stability and mechanical properties in the Al-Cu-Mg-Zn quaternary system through a combination of experimental and computational methods. It was found that decreasing Cu concentration resulted in a transition in crystal system and significant changes in mechanical properties, providing an important step towards a priori modeling of these materials.
Article
Physics, Condensed Matter
Marcus Creutzburg, Kai Sellschopp, Robert Gleissner, Bjoern Arndt, Gregor B. Vonbun-Feldbauer, Vedran Vonk, Heshmat Noei, Andreas Stierle
Summary: We report on the differences in the surface structure of magnetite (111) prepared under oxidizing and reducing conditions. Both preparations lead to different Fe and O terminations, with small compositional differences in the surface and near-surface regions. Moreover, the adsorption of formic acid induces atomic roughening of the magnetite (111) surface.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Engineering, Mechanical
Wan Wang, Dongpeng Hua, Dawei Luo, Qing Zhou, Stefan J. Eder, Shuo Li, Zhijun Wang, Haifeng Wang
Summary: The study investigated the nano-polishing behavior of Invar through molecular dynamics simulation, with experimental verification of the simulation results. It was found that higher polishing speed and shallower polishing depth can reduce subsurface damage, improve polishing efficiency, and surface quality.
TRIBOLOGY INTERNATIONAL
(2022)
Article
Mechanics
S. Leroch, S. J. Eder, M. Varga, M. Rodriguez Ripoll
Summary: Scratch tests are widely used for studying the mechanical properties of materials, especially for determining the deformation behavior and adhesion properties of coatings. However, the extraction of quantitative material parameters using scratch tests is challenging and limited procedures are available for determining the hardening behavior. These procedures are crucial for non-destructive determination of material parameters used in computer simulations.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2023)
Article
Engineering, Mechanical
Karen Mohammadtabar, Stefan J. Eder, Nicole Doerr, Ashlie Martini
Summary: Reactive molecular dynamics simulations were used to investigate reactions between di-tert-butyl disulfide and ferrous surfaces. The presence of a model base oil did not significantly affect the reaction yield or pathway. Replacing ideal Fe(100) with H-passivated Fe2O3 surfaces enabled reaction pathways involving oxygen from the surface and decreased the reaction yield. Analyzing the rate-limiting step of the reactions contributes to a better understanding of tribochemical reactions.
TRIBOLOGY INTERNATIONAL
(2022)
Article
Materials Science, Multidisciplinary
S. J. Eder, P. G. Grutzmacher, M. Rodriguez Ripoll, C. Gachot, D. Dini
Summary: This study used large-scale molecular dynamics simulations to investigate the deformation mechanisms of CuNi alloys under high-speed sliding. The research revealed a significant change in the microstructural response as the sliding velocity increased.
APPLIED MATERIALS TODAY
(2022)
Article
Chemistry, Physical
Wan Wang, Dongpeng Hua, Qing Zhou, Shuo Li, Stefan J. Eder, Junqin Shi, Zhijun Wang, Haifeng Wang, Weimin Liu
Summary: This work uses molecular dynamics simulation to reveal the chemical mechanical polishing (CMP) mechanism of the Invar alloy in water-lubricated environments. The results show that the appropriate thickness of the water film and polishing speed can reduce surface roughness and eliminate subsurface defects. Increasing rolling speed leads to a decrease in surface roughness and subsurface damage thickness, while increasing water film thickness results in more subsurface defects despite reducing surface roughness through an increase in passivated atoms. These findings contribute to understanding the CMP mechanism in water-lubricated conditions and promoting the development of surface engineering for micro/nano components.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Amir Kotobi, Lucas Schwob, Gregor B. Vonbun-Feldbauer, Mariana Rossi, Piero Gasparotto, Christian Feiler, Giel Berden, Jos Oomens, Bart Oostenrijk, Debora Scuderi, Sadia Bari, Robert H. Meissner
Summary: The authors accurately interpret and reproduce the experimental infrared spectra of a model peptide in the gas phase using a combination of replica-exchange molecular dynamics simulations, machine learning, and ab initio calculations. They evaluate the possibility of averaging representative structural contributions to obtain an accurate computed spectrum by partitioning the conformational phase space into subensembles of similar conformers and calculating the IR contribution of each representative conformer. Improvements achieved by decomposing clusters containing similar conformations into smaller subensembles provide strong evidence for the importance of assessing the conformational landscape and hydrogen bonding in deciphering important fingerprints in experimental spectroscopic data.
COMMUNICATIONS CHEMISTRY
(2023)
Article
Electrochemistry
Doaa Aasef Ahmed, Abdulkadir Kizilaslan, Mustafa Celik, Gregor B. Vonbun-Feldbauer, Tugrul Cetinkaya
Summary: The impact of sulfur doping on Li1.3Al0.3Ti1.7(PO4)3 (LATP) solid electrolyte was investigated, and it was found that sulfur doping can improve the Li-ion migration kinetics and ionic conductivity of the solid electrolyte. Experimental and computational results showed that sulfur doping can decrease the band gap of LATP and enhance its ionic conductivity as a solid electrolyte for all-solid-state batteries.
ELECTROCHIMICA ACTA
(2023)
Article
Chemistry, Physical
Emre Guersoy, Gregor B. Vonbun-Feldbauer, Robert H. Meissner
Summary: Magnetite is an important mineral with various applications related to its magnetic, electrical, and thermal properties. A hybrid Monte Carlo/molecular dynamics (MC/MD) method based on iron oxidation-state swapping was developed to accurately model magnetite and capture its complex ionic dynamics. The accuracy of this approach was confirmed by comparing its results with density functional theory. The method allows for studying aspects of oxidation-state ordering in inverse spinel structures and battery materials.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Yeran Shi, Wenting Ye, Dongpeng Hua, Qing Zhou, Zhuobin Huang, Yuxin Liu, Shuo Li, Ting Guo, Yongnan Chen, Stefan J. Eder, Haifeng Wang
Summary: This article reports a groundbreaking study on CoCrFeMnNi/Gr nanocomposites, highlighting their exceptional mechanical properties. The authors use molecular dynamics simulations to reveal the profound impact of graphene on the nucleation and propagation of dislocations in HEAs. They demonstrate that the high stresses at the interface between HEA and graphene lead to out-of-plane deformation of graphene, accommodating the plasticity of HEA. The authors also establish a relationship between the mechanical properties of the nanocomposites and the tensile direction and thickness of HEA. These findings are crucial for the design of advanced materials with unprecedented strength and ductility.
MATERIALS TODAY PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Quanpeng Yang, Stefan J. Eder, Ashlie Martini, Philipp G. Gruetzmacher
Summary: Reactive molecular dynamics simulations were used to study the friction and failure of MXenes under different conditions. The O-terminated MXene had the smallest shear stress at low pressures and temperatures, but failed under more severe conditions. Failure was not observed for the OH-terminated MXene or a heterostructure combining O- and OH-terminations. The results demonstrate the tunability of friction and failure through MXene surface termination.
NPJ MATERIALS DEGRADATION
(2023)
Article
Chemistry, Multidisciplinary
Kai Sellschopp, Gregor B. Vonbun-Feldbauer
Summary: Nature is able to create structurally complex materials with diverse properties using only a few organic compounds and minerals. This study focuses on nanocomposites made from TiO2 and carboxylic-acids, which can serve as a representative example of natural and bio-inspired materials. The research aims to understand the atomistic processes and failure mechanisms at the interfaces of these composites. The findings suggest that the failure at the TiO2/carboxylic-acid interfaces is primarily caused by surface failure rather than molecular de-bonding. The study also provides mechanical properties that can be compared with experimental results for further improvements in these materials.
Article
Chemistry, Multidisciplinary
Kai Sellschopp, Gregor B. Vonbun-Feldbauer
Summary: This study models the stress-strain curves of TiO2/carboxylic-acid interfaces and reveals the failure mechanisms and stress-release mechanisms at the interfaces. The calculated mechanical properties are qualitatively consistent with experimental results, which is important for improving these materials.
