Review
Chemistry, Multidisciplinary
Sylwia Glowniak, Barbara Szczesniak, Jerzy Choma, Mietek Jaroniec
Summary: Microwave-assisted synthesis provides a simple, fast, efficient, and economic way to obtain a variety of advanced nanoporous materials with high specific surface areas and potential applications in various fields such as gas adsorption, water treatment, catalysis, energy storage, and drug delivery.
ADVANCED MATERIALS
(2021)
Article
Chemistry, Physical
Alex Aziz, Javier Carrasco
Summary: Magnesium has attracted growing interest for its abundance, lightweight properties, and relatively low cost. However, its reactivity in aqueous environments is poorly understood. In this study, water/Mg interfaces were investigated using the computationally efficient implicit solvent model VASPsol. It was found that different Mg surfaces formed different electrochemical double layers, and the position of the diffuse cavity surrounding the interface affected the potential of zero charge and the electron double layer capacitance.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Review
Chemistry, Physical
Yue Zhang, Taojian Fan, Sijie Yang, Fakun Wang, Sanjun Yang, Shuzhe Wang, Jianwei Su, Mei Zhao, Xiaozong Hu, Han Zhang, Tianyou Zhai
Summary: 2D layered phosphorous compounds (2D LPCs) have attracted extensive research interest due to their diverse physical and chemical properties, making them promising for applications in electronics, spintronics, optoelectronics, catalysts, and energy storage.
Article
Construction & Building Technology
Evgeny V. Tararushkin, Vasily V. Pisarev, Andrey G. Kalinichev
Summary: This study compared the structural and dynamic properties of ettringite crystal and its interfaces with aqueous salt solutions using two different versions of a force field through molecular dynamics simulations. The results demonstrated the importance of explicitly considering the bending of M-O-H angles for accurate modeling of this mineral system, and the new version of the force field showed higher accuracy and better agreement with experimental data.
CEMENT AND CONCRETE RESEARCH
(2022)
Review
Chemistry, Multidisciplinary
Zhe Yuan, Guangwei He, Sylvia Xin Li, Rahul Prasanna Misra, Michael S. Strano, Daniel Blankschtein
Summary: This article discusses recent modeling and experimental advances in nanoporous atomically thin membranes for gas separations. It highlights the advantages and challenges involved, as well as proposes future directions for development.
ADVANCED MATERIALS
(2022)
Review
Chemistry, Physical
Yinpeng Pan, Lixuan Yuan, Lili Liu, Weiwei Fang, Yuyang Hou, Lijun Fu, Yuping Wu
Summary: This article summarizes the latest advances in critical materials for NH4+ batteries, including Prussian blue analogs, transition metal oxides, and organic compounds. A comprehensive comparison of properties among different materials is presented, and different NH4+ storage behaviors are demonstrated. Finally, the challenges and valuable perspectives for the further development of aqueous NH4+ batteries are provided.
Review
Physics, Multidisciplinary
Haixin Ma, Yanhui Xing, Boyao Cui, Jun Han, Binghui Wang, Zhongming Zeng
Summary: With the development of Moore's law, devices are becoming smaller and more integrated. The emergence of new two-dimensional non-layered materials enriches the 2D material family and stimulates global interest in basic research and application technologies in the 2D field. Van der Waals heterostructures provide an alternative platform for nanoelectronics and optoelectronic applications. This article outlines recent developments in 2D layered materials/2D non-layered materials hybrid heterostructures, with a focus on synthetic methods and applications. Promising applications in electronics, optoelectronics, and catalysis are highlighted.
Review
Chemistry, Multidisciplinary
Shenmao Lin, Geyang Zhang, Qinglin Lai, Jun Fu, Wenguang Zhu, Hualing Zeng
Summary: With the post Moore era, there is a need for further miniaturization of electronic components, particularly ferroelectric memories, to meet the demand for massive data storage. This has led to the exploration of switchable ferroelectric polarizations at the atomic scale, with recent attention given to van der Waals ferroelectrics due to their stable layered structure at nanometer thickness. This review summarizes recent advancements in layered ferroelectrics, including the fundamentals of two-dimensional ferroelectricity, artificial stacking ferroelectricity, related prototype devices, and unique polarization control in van der Waals ferroelectrics.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Environmental Sciences
Fatima Izhar, Muhammad Imran, Hamyal Izhar, Shoomaila Latif, Nazim Hussain, Hafiz M. N. Iqbal, Muhammad Bilal
Summary: Nanoporous metal and carbon composites as sensor materials exhibit high reliability, selectivity, and sensitivity, playing a significant role in monitoring various analytes.
Review
Physics, Applied
M. Caglar, U. F. Keyser
Summary: This review discusses the value and challenges of 2D materials in membrane applications, introduces different types of 2D materials and their advantages and disadvantages, focuses on methods of creating pores in 2D membranes and altering their surface characteristics, and looks forward to future developments.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Zhenxin Song, Jiajun Wang, Yue Song, Zanyu Chen, Hong Zhang, Zhong Wu, Xiaopeng Han, Wenbin Hu
Summary: An Mg(OTf)(2)-based aqueous electrolyte is developed to address the issues of high corrosion and low utilization in Mg-air batteries. The electrolyte reduces the contact of the Mg anode with water molecules and forms an MgF2 protective layer. The Mg-air batteries assembled with this electrolyte exhibit high specific capacities and extended resting time compared to batteries with pure NaCl electrolytes.
Article
Chemistry, Physical
Rupam Gogoi, Sushanta K. Sethi, Atul K. Maurya, Gaurav Manik
Summary: Atomistic and mesoscopic molecular dynamics simulations are conducted to investigate the enhancement of interfacial shear strength between amine terminated carbon fiber and polypropylene. The results show that carbon nanotubes functionalized with 6 wt% amine groups and having 3 Stone-Wales defects have the highest optimal interaction energy, leading to a significant improvement in interfacial shear strength of the composite.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)
Article
Chemistry, Applied
Yingji Wu, Ahmad Parandoust, Reza Sheibani, Farshad Kargaran, Zahra Khorsandi, Yunyi Liang, Changlei Xia, Quyet Van Le
Summary: Gum-based hydrogels (GBHs) are widely used in water purification processes due to their environmental properties and high absorption capacity. They have desirable properties such as biodegradability, biocompatibility, low material cost, simplicity of manufacture, and wide range of uses, making them promising materials for water treatment. This review explores the application of GBHs in removing pollutants from contaminated waters. Hydrogels, three-dimensional polymeric networks, are popular for adsorption and have extensive uses in industries such as biomedicine, water purification, agriculture, sanitary products, and biosensors. The review helps researchers understand the research gaps and drawbacks in this field, leading to future developments.
CARBOHYDRATE POLYMERS
(2023)
Article
Nanoscience & Nanotechnology
M. Nichterwitz, S. Honnali, M. Kutuzau, S. Guo, J. Zehner, K. Nielsch, K. Leistner
Summary: The potential of tuning magnetic material properties by ionic means is exciting for both basic science and potential applications. Recent advances in magneto-ionic materials have focused on magnetoelectric voltage coefficients and time scales for magneto-ionic switching. Future research directions include pushing the field forward and addressing challenges for future applications.
Review
Chemistry, Multidisciplinary
Xiao Zhang, Ting Xiong, Bing He, Shihao Feng, Xuanpeng Wang, Lei Wei, Liqiang Mai
Summary: AKIBs, as an emerging technology with high power density and low cost, have made some encouraging progress in recent years. Research on cathode, anode materials, and electrolytes, as well as optimization of electrode material properties, reaction mechanisms, electrolyte design, and full cell fabrication, contribute to improving the performance of AKIBs.
ENERGY & ENVIRONMENTAL SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Kamalesh Damodaran, Jean-Marc Delaye, Andrey G. Kalinichev, Stephane Gin
Summary: This study investigates the role of aluminum in aluminosilicate glasses. It is found that aluminum increases the resistance to hydrolysis at low concentrations, but has the opposite effect at high concentrations. The study shows that aluminum is easy to dissociate, but it also enhances the chemical durability of the glass by increasing the strength of silicon and the network connectivity. However, at high aluminum concentrations, the preferential dissolution of aluminum weakens the silicate network and reduces the glass resistance.
Article
Construction & Building Technology
Evgeny V. Tararushkin, Vasily V. Pisarev, Andrey G. Kalinichev
Summary: This study compared the structural and dynamic properties of ettringite crystal and its interfaces with aqueous salt solutions using two different versions of a force field through molecular dynamics simulations. The results demonstrated the importance of explicitly considering the bending of M-O-H angles for accurate modeling of this mineral system, and the new version of the force field showed higher accuracy and better agreement with experimental data.
CEMENT AND CONCRETE RESEARCH
(2022)
Article
Chemistry, Physical
A. A. Glushak, E. Tararushkin, A. G. Kalinichev
Summary: In this study, atomistic computer modeling was used to investigate hydrocalumite with Cl- and I- anions. It was found that the adsorption of Cl- on hydrocalumite surfaces is stronger than that of I-, which can be attributed to the difference in ionic radii of hydrated anions.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
E. Tararushkin, V. V. Pisarev, A. G. Kalinichev
Summary: This study uses a new modification of the ClayFF force field to investigate the impact of metal-O-H interactions on the crystal structure and surface hydrogen bond strength, as well as the adsorption behavior of ions and mobility of water molecules. The new version of the force field significantly improves the accuracy of reproducing the elastic characteristics of the crystal.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Vasily V. Pisarev, Andrey G. Kalinichev
Summary: The shear flow of n-pentane in slit nanopores between clay surfaces was investigated using molecular dynamics simulations. The results showed that the viscosity-density relations and slip lengths of n-pentane at different pore widths were influenced by the hydrophobic or hydrophilic nature of the clay surfaces. The orientation analysis revealed that the details of the fluid-wall interaction affected the liquid structure in the nanopores.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Review
Chemistry, Physical
Anastasia G. Ilgen, Kevin Leung, Louise J. Criscenti, Jeffery A. Greathouse
Summary: Reactions at solid-water interfaces are crucial in water treatment systems, catalysis, and chemical separations. Nanoconfinement can significantly alter the interfacial reactivity of a solid surface, which traditional measurements and models fail to capture. This review summarizes recent advances in experimental and theoretical studies, focusing on the adsorption process at solid-water interfaces under nanoconfinement.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Jeffery A. Greathouse, Matthew J. Paul, Guangping Xu, Matthew D. Powell
Summary: Strong gas-mineral interactions and slow adsorption kinetics affect gas mobility in zeolite pores, especially at pore-limiting window sites. This study combines molecular simulations and experiments to investigate noble gas adsorption and mobility in two zeolites. The results show that even the largest gas (Rn) can be accommodated in both zeolites, but gas mobility is significantly hindered in clinoptilolite. The experimental results confirm the presence of a kinetic barrier to Xe uptake, resulting in reverse Kr/Xe selectivity. A kinetic model is used to compare gas diffusivity in the zeolite pores.
CLAYS AND CLAY MINERALS
(2023)
Article
Chemistry, Physical
Calen J. Leverant, Jeffery A. Greathouse, Jacob A. Harvey, Todd M. Alam
Summary: Predicting diffusion in confined environments is possible using empirical expressions and machine learning models. This research applies artificial neural network (ANN) models to predict the self-diffusion coefficients of real liquids in both bulk and pore environments. The results show excellent agreement between simulated and experimental diffusion coefficients, and the ANN models accurately reproduce the diffusion data for both bulk and confined liquids.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Geochemistry & Geophysics
Evgeny V. Tararushkin, Vasily V. Pisarev, Andrey G. Kalinichev
Summary: The behavior of brucite at different temperatures and pressures is important for fundamental geochemistry and geophysics. The ClayFF-MOH model was used to test its applicability over a range of temperature and pressure conditions beyond its original implementation. The results showed that the ClayFF-MOH model can accurately predict mineral properties at subduction zone conditions.
Article
Chemistry, Physical
Hasini S. S. Senanayake, Pubudu N. N. Wimalasiri, Sahan M. M. Godahewa, Ward H. H. Thompson, Jeffery A. A. Greathouse
Summary: We propose a classical interatomic force field, silica-DDEC, for describing the interactions between amorphous and crystalline silica surfaces. The model is parameterized using density functional theory-based charges. Charges for silica surfaces are determined using the density-derived electrostatic and chemical (DDEC) method, which accurately reproduces atomic charges and electrostatic potential away from the atom sites. Lennard-Jones parameters are determined to accurately describe the density, coordination defects, local coordination geometry, and water-silica interatomic distances. The resulting model provides a general description of fully flexible amorphous and crystalline silica surfaces and their interactions with liquids of varying structure and protonation state.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Evgeny V. Tararushkin, Vasily V. Pisarev, Andrey G. Kalinichev
Summary: Nitrite admixtures in cement and concrete have both corrosion inhibition and anti-freezing effects. Using molecular dynamics simulation, we studied the adsorption mechanism of nitrites on portlandite surface. The results showed that nitrites are adsorbed through hydrogen bonding with hydroxyls on the portlandite surface. Furthermore, we demonstrated that nitrites can be adsorbed together with hydrated sodium ions or separately.
Article
Geochemistry & Geophysics
Evgeny V. Tararushkin, Grigory S. Smirnov, Andrey G. Kalinichev
Summary: The 10Å phase is an important component in the Earth's upper mantle water budget, and its structure and hydrous mechanisms are not fully understood. Recent spectroscopy and diffraction data reveal the presence of Si vacancies and silanol groups in the mineral. Molecular dynamics simulations show that the inclusion of Si vacancies leads to improved agreement with experimental data, indicating the significance of Si vacancies in the structure and dynamics of the 10Å phase.
Article
Chemistry, Physical
N. Scott Bobbitt, Joshua P. Allers, Jacob A. Harvey, Derrick Poe, Jordyn D. Wemhoner, Jane Keth, Jeffery A. Greathouse
Summary: Ionic liquids have complex behavior, making it difficult to predict their properties, especially in confined environments. We have developed machine learning models based on molecular dynamics simulations to predict diffusion and conductivity of ionic liquids across a wide temperature range. These models use simple physical descriptors of the ions and can provide accurate results with minimal computational effort by using SMILES codes.
MOLECULAR SYSTEMS DESIGN & ENGINEERING
(2023)
Article
Polymer Science
M. A. Logunov, A. G. Kalinichev, V. V. Pisarev
Summary: The process of Couette flow of hydrocarbon liquid in slit pores is simulated using molecular dynamics, and the dynamics of liquid molecule ordering is investigated in relation to liquid density and slit size. Statistical analysis reveals that both the wall material and liquid viscosity impact the size of regions with ordered molecules in the hydrocarbon fluid.
POLYMER SCIENCE SERIES A
(2022)
Review
Environmental Sciences
Xiandong Liu, Christophe Tournassat, Sylvain Grangeon, Andrey G. Kalinichev, Yoshio Takahashi, Maria Marques Fernandes
Summary: This article discusses the molecular-level mechanisms of metal ion retention in clay minerals, including the main retention mechanisms, the importance in environmental and industrial applications, and methods to improve the understanding of clay mineral-metal interactions.
NATURE REVIEWS EARTH & ENVIRONMENT
(2022)
