Article
Chemistry, Physical
Akihiro Morita, Ai Koizumi, Tomonori Hirano
Summary: Transport of ions through liquid-liquid interfaces is crucial for various applications, and molecular dynamics simulations with proper free energy surfaces can provide new insights into the mechanistic picture of ion transport.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Sung Joo Kim, Jae Yeol Park, Yoonsu Shim, Donghee Chang, Joon Ha Chang, Kyun Seong Dae, Jong Min Yuk
Summary: In this study, the magnesiation mechanism of Sn nanoparticles was demonstrated using liquid-phase electron microscopy. It was found that the diffusion of Mg ions into Sn is slow and involves the formation of an intermediate metastable phase and an equilibrium phase. The large stress at the interface between Sn and MgxSn leads to the formation of amorphous Mg2+xSn with overinsertion of Mg2+. The formation of Mg(OH)2 on MgxSn impedes the insertion of Mg2+ into Sn, resulting in rapid capacity fading of a Mg-Sn cell.
ACS APPLIED ENERGY MATERIALS
(2022)
Review
Chemistry, Physical
Zhenjiang Yu, Xueyan Zhang, Chuankai Fu, Han Wang, Ming Chen, Geping Yin, Hua Huo, Jiajun Wang
Summary: Solid-state electrolytes (SSEs) are gaining interest for high-energy Li-metal batteries, but safety concerns remain due to dendrite growth. Interfaces with solid lithium are crucial for determining battery performance, but direct characterization is challenging. Recent research focuses on understanding dendrite growth and providing solutions for functional interfaces to suppress dendrites.
ADVANCED ENERGY MATERIALS
(2021)
Article
Chemistry, Physical
Yue Sun, Ke Zhou, Hongyan Xiao, Weipeng Chen, Linsen Yang, Weiwen Xin, Xiang-Yu Kong, Zhiping Xu, Lei Jiang, Liping Wen
Summary: The selectivity filter of biological ion channels could split ion's hydration shell and facilitate rapid transport. Scientists have developed nanochannels to mimic this process, but precise fabrication of targeted diameters has been challenging. By using immiscible liquid-infused channels, researchers have successfully regulated the hydration shell and achieved efficient ion transport. This approach shows promising potential in various membrane-related applications.
Article
Chemistry, Physical
Jia-Jin Lu, Xin-Gui Tang, Wen -Min Zhong, Yan-Ping Jiang, Qiu-Xiang Liu
Summary: To solve the problem of information storage, a resistive variable memory of Au/Bi2Ti2O7/NiO/ITO was fabricated and its resistive switching characteristics were studied. The device showed diode-like rectifier characteristics and exhibited good durability and stability under 100 cycles of read-and-write tests. At a reading voltage of 0.44 V, the resistive switching ratio of the device reached 102. Combining XPS O 1s spectrum and further analysis of I-V double logarithmic curve, it was found that the conduction mechanism of the device was mainly related to the ohmic conduction mechanism and the space charge limiting current mechanism, and its resistive switching behavior was related to the migration of oxygen vacancies to change the interface barrier.
SURFACES AND INTERFACES
(2023)
Article
Materials Science, Multidisciplinary
Thomas Barral, Laurent Claparede, Renaud Podor, Nicolas Dacheux
Summary: The chemical durability of Nd-doped UO2 samples was studied using a macro-/microscopic dual approach method. The starting precursor was prepared by hydroxide co-precipitation and converted to U0.8Nd0.2O2±y solid solution. Dissolution tests were conducted at the macroscopic scale in HNO3 at 60°C, while the solid/liquid interface evolution was monitored at the microscopic scale by ESEM. The dual approach was validated by comparing the calculated dissolution rates and highlighted notable differences in dissolution mechanisms at the microscopic scale.
Article
Chemistry, Analytical
Subhashini Elangovan, Surendra Raj Puri, Hiranya Madawala, Justin Pantano, Brett Pellock, Matthew K. Kiesewetter, Jiyeon Kim
Summary: We successfully demonstrated and applied carbonate (CO32-) ion-selective amperometric/voltammetric nanoprobes based on facilitated ion transfer at the nanoscale interface between two immiscible electrolyte solutions. This study identified critical factors that govern the selectivity of CO32--selective nanoprobes, including the dissolution of lipophilic ionophores, activation of hydrated ionophores, solubility of hydrated ion-ionophore complexes near the interface, and cleanliness of the nanoscale interface. Experimental and theoretical assessments confirmed the dynamics of CO32--ionophore-facilitated ion transfer, which follows a one-step electrochemical mechanism controlled by water-finger formation/dissociation and ion-ionophore complexation/dissociation. The utility of these nanoprobes was demonstrated by measuring CO32- concentrations produced by metal-reducing bacteria in the presence of various interferents.
ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Luwei Zhang, Lu Qi, Jingyi Liu, Feng He, Ning Wang, Yuliang Li
Summary: The proposed strategy of microcrystalline aggregation is effective in fabricating energy storage electrodes with outstanding capacity and stability. The carbon-rich electrode (BDTG) functionalized with specific units and segments forms a porous interpenetrating network through the microcrystalline aggregation, which exhibits stable structure during long cycling tests. The stretchable butadiyne linker and the micro-interface formed by alkynyl groups and sulfur heteroatoms contribute to the reversible adsorption and desorption of lithium as well as stable interfacial contact between BDTG electrodes and electrolyte. The BDTG-based electrode demonstrates high capacity and excellent cycle performance in lithium-ion batteries. This work highlights the importance of microcrystalline aggregation in achieving adaptive intrinsic structure and interface contact during the charge-discharge process.
Article
Chemistry, Multidisciplinary
Adam Coln Hundahl, Arjen Weller, Jannik Bruun Larsen, Claudia U. Hj, Morten B. Hansen, Ann-Kathrin Muendler, Astrid Knuhtsen, Kasper Kristensen, Eva C. Arnspang, Thomas Lars Andresen, Kim I. Mortensen, Rodolphe Marie
Summary: Oral drug delivery is the preferred administration route for most drugs, but it is limited for biologics due to the intestinal barrier. One strategy to improve the absorption is chemical modification through lipidation. However, the mechanistic understanding of the effect is largely unexplored. This study developed a method to quantify peptide transport through a monolayer of Caco-2 cells and investigated the effects of lipidation on transport mechanism.
JOURNAL OF CONTROLLED RELEASE
(2023)
Article
Physics, Fluids & Plasmas
Owen L. Lewis, Ella Missey, James P. Keener
Summary: The control of transport through mucus layers is a common phenomenon in physiological systems. However, questions remain on how the characteristics of mucin gels affect the rate of ion diffusion through mucus layers. A mathematical analysis of electrodiffusion of hydrogen and chloride ions through a mucus layer suggests that mucus layers generally slow down the diffusion of hydrogen, but chemical binding with the network attenuates this effect.
Article
Chemistry, Multidisciplinary
Xin He, Youxuan Ni, Yunpeng Hou, Yong Lu, Song Jin, Haixia Li, Zhenhua Yan, Kai Zhang, Jun Chen
Summary: The quasi-solid polymer electrolytes features a unique structure that fully solvates Li+ ions, which helps to improve the energy density and safety of batteries.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Engineering, Environmental
Chang Zhu, Qian Wang, Xiaoxiao Huang, Tingting Li, Gang Yang
Summary: Cr(VI) oxyanions adsorb and transport differently at kaolinite interfaces depending on pH and ion interactions, with CrO42- dominating and removal and reclamation processes being advantageous at pH > 7.0 and pH < PZC.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Xubo Luo, Hongjun Liu, Stephen J. Paddison
Summary: In the study of ion transport mechanisms in poly(ethyl vinyl imidazolium) with different anions, it was found that BF4- and PF6- had more hopping events, while higher temperature promoted interchain hopping. Tf2N- exhibited a unique curve shape in the self-part of the van Hove function and had a shorter length of stringlike motion compared to other anions.
ACS APPLIED POLYMER MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Yadi Zhai, Yanhui Chen, Yunsong Zhao, Haibo Long, Xueqiao Li, Qingsong Deng, Hui Lu, Xiaomeng Yang, Guo Yang, Wei Li, Luyan Yang, Shengcheng Mao, Ze Zhang, Ang Li, Xiaodong Han
Summary: This study reveals the mechanism of initial oxidation in a third-generation Ni-based superalloy through in situ visualizations. Oxidation starts from the gamma/gamma' interface at low temperatures and the process prefers oxidation sites at the cross-junctions of the gamma/gamma' interfaces at high temperatures.
Article
Multidisciplinary Sciences
Yuan Gao, Michael L. Skowyra, Peiqiang Feng, Tom A. Rapoport
Summary: Peroxisomes are vital organelles in cells, and their malfunction can lead to fatal human diseases. Recent research shows that peroxisomal protein import is similar to nuclear transport, with a YG domain in the peroxisomal membrane protein PEX13 forming a meshwork that acts as a water conduit for delivering folded proteins into peroxisomes.
Article
Chemistry, Medicinal
Nobuaki Kikkawa, Seiji Kajita, Kensuke Takechi
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2020)
Article
Polymer Science
Akihiro Nagoya, Nobuaki Kikkawa, Nobuko Ohba, Takeshi Baba, Seiji Kajita, Kazuma Yanai, Takanori Takeno
Summary: A rapid Green-Kubo method was developed in this study to evaluate thermal conductivity. By neglecting intermolecular contributions, statistical errors were reduced and evaluation of thermal conductivity was accelerated. The method was applied for searching new polyimides and analyzing the importance of chemical fragments for thermal conductivity via regression modeling.
Article
Chemistry, Physical
Nobuaki Kikkawa, Ryosuke Jinnouchi
Summary: Mesoporous carbon support enhances the catalytic activity and gas diffusivity of the cathode catalyst layers of polymer-electrolyte fuel cells. The key role of mesopores is believed to be the suppression of catalyst poisoning by ionomers and reduction of oxygen diffusivity near the catalysts. Molecular dynamics simulations showed that the penetrability of ionomers into seamless carbon mesopores depends on pore size and solvent type.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Nanoscience & Nanotechnology
Wataru Yoshimune, Nobuaki Kikkawa, Hiroaki Yoneyama, Naoko Takahashi, Saori Minami, Yusuke Akimoto, Takuya Mitsuoka, Hiroyuki Kawaura, Masashi Harada, Norifumi L. Yamada, Hiroyuki Aoki
Summary: This study evaluated the distribution of ionomer on chemically modified carbon supports in the cathode catalyst layers of PEFCs. Through neutron reflectivity measurements and molecular dynamics simulations, the adsorption mechanism and interaction between ionomer and N-modified carbon surfaces were revealed.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Physical
Seiji Kajita, Alberto Pacini, Gabriele Losi, Nobuaki Kikkawa, Maria Clelia Righi
Summary: Understanding friction is important for energy saving. This study introduces a multiscale approach combining ab initio and molecular dynamics to capture the realistic description of interfacial chemistry and energy dissipation. The method is applied to diamond surfaces and shows the ability to monitor real-time tribolochemical phenomena and estimate realistic friction coefficients, enabling in silico experiments for friction reduction.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
