Article
Chemistry, Multidisciplinary
Yingying Li, Xingyi Yue, Gen Huang, Mei Wang, Qingwen Zhang, Chunchang Wang, Haibo Yi, Shuangyin Wang
Summary: The ion selectivity of carboxyl functionalized graphene nanopores under an electric field of 1.0 V nm(-1) is investigated using molecular dynamics simulation. Results show that ion association inspired by the electric field may be a key factor affecting ion selectivity in nanopores smaller than 2 nm. The association of Mg2+ and Cl- near the nanopores is significantly promoted under the electric field, slowing down the migration of Mg2+ ions.
Article
Engineering, Chemical
Zhongjin He, Ben Corry
Summary: The study reveals that under electric fields, the biomimetic nanopore conducts Na+ preferentially and slows down the passage of Ca2+ by selectively binding it to the carboxylate groups. In strong electric fields, a Cl- concentration polarization layer forms on one side of the nanopore, leading to the formation of stable clusters of Cl- and Ca2+ pairs bound at the carboxylate groups, which severely hinders Cl- transport and occasionally suspends the transport of cations. These findings provide design principles and implications for the fabrication of nanoporous graphene membranes for separation applications, such as heavy metal removal from wastewater.
Article
Chemistry, Physical
Gang Liao, Xing-Yi Yue, Shi-Qi Zheng, Hai-Bo Yi
Summary: Functionalized nanopores were investigated for the extraction of Li+ from sulfate solutions under various electric fields using molecular dynamics simulation. The ion association and dissociation dynamics near the nanopores were found to play a crucial role in regulating the ion selectivity mechanism.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Yi Shen, Fan Fei, Yulong Zhong, Chunhai Fan, Jielin Sun, Jun Hu, Bing Gong, Daniel M. Czajkowsky, Zhifeng Shao
Summary: Researchers have developed a self-assembling nanopore with a hybrid hydrophilic/hydrophobic lumen that allows for regulated water transport by alkali metal ions. The study demonstrates a non-monotonic dependence of water transport on cation size, with a broad range of water flow observed, from minimal in the presence of sodium ions to levels comparable to a biological water channel in their absence. Molecular dynamics simulations reveal that the sensitivity of water flow is due to the binding of cations within the pore, providing a proof-of-concept for the rational design of controllable synthetic water channels.
ACS CENTRAL SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Xin Wu, Ruxue Yang, Xiyue Chen, Wei Liu
Summary: This study proposes the use of ion beam irradiation for creating nanopore structure in 2D vdW graphene-MoS2 heterostructures and investigates the formation process and optimal irradiation parameters. The mechanical performance of the heterostructure under loading conditions is demonstrated by considering the stacking order of the heterostructure 2D layers.
Article
Chemistry, Physical
Lijun Liang, Hanxing Zhou, Jia-chen Li, Qu Chen, Linli Zhu, Hao Ren
Summary: This study utilized machine learning techniques to analyze the impact of pore shape, pore area, and applied pressure on salt rejection and water permeation in the desalination process. Physical-chemical analysis revealed the key factors affecting these processes. Based on the findings, a graphene pore with a specific shape was designed to achieve high water permeation and salt rejection.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Engineering, Chemical
Lingchen Kong, Eric Palacios, Xun Guan, Meng Shen, Xitong Liu
Summary: This study demonstrates that modifying a commercial anion exchange membrane (AEM) with a hydrophobic polymer, polypyrrole (PPy), enhances the transport selectivity of nitrate over chloride and sulfate ions. The improved selectivity is attributed to the decoupling of the ion partition and diffusion within the polymer phase, resulting in enhanced ion transport selectivity between like-charged ions.
JOURNAL OF MEMBRANE SCIENCE
(2022)
Article
Chemistry, Physical
Zhuo Zhao, Zaichao Guo, Zhenhua Zhang, Xiaoyu Gui, Zhihao Liang, Jie Liu, Guanghua Du, Jinglai Duan, Huijun Yao
Summary: This study successfully modulated ion transport by applying gate voltage on graphene nanopores, demonstrating significant selectivity. The graphene/polyethylene terephthalate (G/PET) composite nanochannel mimicked biological ion channels and achieved selective modulation of cations and anions.
Article
Engineering, Chemical
Ruosang Qiu, Jie Xiao, Xiao Dong Chen, Cordelia Selomulya, Xiwang Zhang, Meng Wai Woo
Summary: Molecular dynamics simulations revealed that the steric size of edge functional groups predominantly influences water permeance, and the OH edge causing drastic dehydration of Na+ and K+ requires more energy, leading to higher ion rejection.
JOURNAL OF MEMBRANE SCIENCE
(2021)
Article
Nanoscience & Nanotechnology
Wanqing Chen, Meysam Sharifzadeh Mirshekarloo, Sally El Meragawi, Geosmin Turpin, Rowan Pilkington, Anastasios Polyzos, Mainak Majumder
Summary: This study reports a photochemical technique for the synthesis of holey graphene oxide and its application in nanofiltration membranes. The membranes made from h-GO nanosheets with 60 nm pores exhibited a significant increase in water permeance and selectivity, attributed to the presence of nanopores and a smaller interlayer distance between h-GO sheets. The method was successfully transitioned to a flow-based synthesis approach, enabling high production rates and automated manufacturing.
ACS APPLIED NANO MATERIALS
(2022)
Article
Chemistry, Physical
Chun Shen, Hu Qiu, Wanlin Guo
Summary: The nano-porous graphene membrane can break through the Robeson upper bound with high hydrogen permeance and ultrahigh hydrogen/nitrogen selectivity, making it a competitive candidate for hydrogen/nitrogen gas separation.
Article
Chemistry, Multidisciplinary
Vinay Arya, Abhirup Chaudhuri, Chirodeep Bakli
Summary: This study demonstrates the facile nanoscale engineering of ion transport through nanoporous graphene membranes by modulating the effective membrane pore size using macroscopic membrane functionalization. Molecular dynamics simulations reveal that the varying membrane wettability influences the structural organization of ions and water molecules in the nanopore, leading to altered permeation characteristics. The solvation characteristics of ionic species and van der Waals interactive forces also play a role in the ion-selective nature of the membrane. The relative hydrophilization of the nanoporous graphene membrane allows control over the permeation characteristics and results in ion selectivity.
Article
Chemistry, Physical
Shuang Li, Xinke Zhang, Yuzhen Liu, Jiaye Su
Summary: This study investigates the transport of an ionic solution through asymmetric graphene channels using molecular dynamics simulations. The findings reveal an interesting asymmetric desalination phenomenon and provide a fundamental understanding of the unique ionic transport in these channels.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Biophysics
Linda X. Phan, Charlotte Lynch, Jason Crain, Mark S. P. Sansom, Stephen J. Tucker
Summary: Interactions between ions and water at hydrophobic interfaces within ion channels and nanopores are crucial for the movement of ions across biological membranes. Previous molecular-dynamics simulations showed that adding polarization effects can significantly affect the affinity of anions for aqueous/hydrophobic interfaces. Using a model biomimetic nanopore, molecular-dynamics simulations were performed to investigate the behavior of ions and water within the hydrophobic region. The results suggest that effective polarization is essential for an accurate description of ion and water behavior within hydrophobic nanoscale pores, especially for those that conduct Cl-.
BIOPHYSICAL JOURNAL
(2022)
Article
Multidisciplinary Sciences
Weichao Peng, Shuaihu Yan, Ke Zhou, Hai-Chen Wu, Lei Liu, Yuliang Zhao
Summary: By using a modified density gradient ultracentrifugation method, ultrashort single-walled carbon nanotubes (SWCNTs) with a narrow conductance range can be separated and inserted into lipid bilayers to construct high-resolution nanopore sensors. These SWCNT nanopores exhibit 3-5 times higher ion mobility compared to bulk mobility, and are capable of discriminating homologous and isomeric proteinogenic amino acids, which is challenging for other types of nanopore sensors. These findings hold great importance for the development of protein sequencing technologies.
NATURE COMMUNICATIONS
(2023)
Article
Physics, Multidisciplinary
Xun Guo, Hao Wang, Changkai Li, Shijun Zhao, Ke Jin, Jianming Xue
Summary: In this work, a deep-learning-based stopping power model is developed, overcoming the deficiencies of classical models by improving the predictive accuracy of stopping power for ultra-heavy ion with low energy and the corresponding projected range.
Article
Physics, Applied
Jianmin Shi, Xinwei Wang, Xiuyu Zhang, Jianming Xue, Xun Guo, Man Li, Jialiang Wang, Xianfu Meng, Bo Cui, Xiaofei Yu, Lei Yu, Wenxiang Jiang, Shuming Peng
Summary: This study investigated the properties of oxide trapped charges and interface state density in MOS capacitors with an Au/HfO2-SiO2/Si structure under irradiation of 14 MeV neutron and Co-60 gamma-ray. It was found that the formation of oxide trapped charges depends on the total deposited ionization energy, while the displacement damage caused by 14 MeV neutrons can be ignored. The interface state density depends not only on the ionizing energy loss but also the non-ionizing energy loss, with the latter playing a major role at lower neutron fluence. The results also confirm the importance of the synergistic effect of neutron and gamma irradiation in damaging HfO2 MOS devices.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2022)
Article
Chemistry, Physical
Zhaohui Dong, Xiuyu Zhang, Shengyuan Peng, Fan Jin, Qiang Wan, Jianming Xue, Xin Yi
Summary: In this study, the mechanical properties of GaN single crystals upon carbon ion irradiation were investigated using nanoindentation analysis. It was found that a linear relationship exists between the critical indentation load for the occurrence of pop-in events and the associated displacement jump. Both the regression slope and the hardness increased monotonically with ion fluence, which can be described by logistic equations. Additionally, a linear relationship was established between the regression slope as a micromechanical characterization and the hardness as a macroscopic mechanical property. It was also observed that the irradiated samples had a higher maximum resolved shear stress compared to the unirradiated samples due to the pinning of dislocation loops by irradiation-induced defects. These results suggest that the nanoindentation pop-in phenomenon, combined with statistical analysis, can be used as a characterization method for the mechanical properties of ion-irradiated materials.
Article
Materials Science, Multidisciplinary
Wei Ge, Shijun Zhao, Chenxu Wang, Haocheng Liu, Yue Su, Jia Huang, Zhiying Gao, Jianming Xue, Yugang Wang
Summary: In this study, a general model for radiation-induced void swelling caused by energetic electrons is established, and a quantitative relation between void swelling and irradiation dose is developed. The validation of the model and simulation results are consistent with available experiments.
Article
Chemistry, Applied
Ning Zhang, Xiaofeng Ning, Jia Chen, Jianming Xue, Gongxuan Lu, Hongdeng Qiu
Summary: The development of TiO2-based composites with broad light response and outstanding photocatalytic performance is crucial for the removal of antibiotics. In this study, a series of porous graphene (PG)/TiO2 nanocomposites with different highly reactive interfaces were prepared using TiCl4 as the Ti source. The optimized PG/TiO2-4% exhibited the best removal performance among all the nanocomposites, achieving a higher removal rate of tetracycline antibiotic compared to conventional PG/TiO2, pure TiO2 (P25), and PG. The results were attributed to the high specific surface area and porous structure of PG, the broad light response range and rapid separation of charges in PG/TiO2, and the highly reactive interface between PG and TiO2 nanoparticles.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Review
Materials Science, Multidisciplinary
Luyao Mei, Xun Guo, Ke Jin
Summary: This review focuses on the research progress of utilizing small-scale mechanical property tests to evaluate the degradation of mechanical properties caused by ion irradiation. It highlights the lack of consistency and reliability in the evaluation of irradiation effects of materials, particularly ion-irradiated materials, due to unclear or debated rationality and accuracy of existing data analysis models, such as size-dependence. Establishing a standardized method is highly demanded to quantitatively bridge the gap between micro- and macro-scale mechanical properties of ion irradiated materials.
FRONTIERS IN MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Hao Wang, Jiting Tian, Linxin Guo, Xun Guo, Zhanfeng Yan, Jian Zheng, Qijie Feng, Wei Zhou, Jianming Xue
Summary: In this work, a novel ultralow-energy ion-implantation (ULEII) method is proposed for the synthesis of stable single-atom catalysts (SACs) in a simple and efficient manner. The simulation results and calculations demonstrate that the ULEII method can optimize the doping efficiency and effectively capture and anchor metal atoms on graphene surfaces.
ACS APPLIED NANO MATERIALS
(2022)
Article
Multidisciplinary Sciences
Shihao Su, Yifan Zhang, Shengyuan Peng, Linxin Guo, Yong Liu, Engang Fu, Huijun Yao, Jinlong Du, Guanghua Du, Jianming Xue
Summary: This study develops a heterogeneous nanoporous nanochannel made of graphene and polyethylene terephthalate, which can control ion sieving ability by adjusting the applied voltage. The nanochannel exhibits controllable ion selectivity and can rectify ion currents.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Shihao Su, Yong Liu, Man Li, Huaqing Huang, Jianming Xue
Summary: Devices based on 2D materials have shown great potential in various fields. This study explores the long-term evolution of vacancies in monolayer graphene and finds that the vacancy distribution remains mostly unchanged during the evolution. The dominant evolution events are vacancy migrations, with coalescences being less frequent. Multiple vacancies are difficult to dissolve. The probabilities of different vacancy evolutions depend on reaction rates and energy barriers, with coalescence energy barrier being the key factor. The stable vacancies in graphene can be advantageous for subsequent applications and this study provides insights for studying defects in other 2D materials.
Article
Chemistry, Physical
Yifan Zhang, Shengyuan Peng, Yihan Wang, Linxin Guo, Xiuyu Zhang, Huaqing Huang, Shihao Su, Xinwei Wang, Jianming Xue
Summary: Electronic devices based on two-dimensional materials have the potential for space applications due to their small size, low power consumption, and radiation tolerance. However, the performance of graphene field effect transistors (GFETs) degrades severely when exposed to 3 MeV protons. Surprisingly, the performance can almost completely recover when the GFET is moved into an air environment. These findings are important for the application of 2D devices in aerospace and other radiative environments.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Nanoscience & Nanotechnology
L. Mei, Q. Zhang, Y. Dou, E. G. Fu, L. Li, S. Chen, Y. Dong, X. Guo, X. He, W. Yang, Y. Xue, K. Jin
Summary: The microstructural and mechanical property changes induced by 6 MeV titanium ion irradiation are comparatively investigated between VTaTi and V. It is found that the aggregation of irradiation induced defect clusters is strongly suppressed in VTaTi compared to V, with much smaller defect size. Moreover, the loops in VTaTi are <100>-type while those in V are mainly 1/2<111>-type. Nanoindentation tests further demonstrate that VTaTi has significantly weaker irradiation hardening than V, indicating improved irradiation resistance.
SCRIPTA MATERIALIA
(2023)
Article
Multidisciplinary Sciences
Zirong Liu, Dongna Li, Qian Sheng, Shihao Su, Kun Zhu, Jianming Xue, Yugang Wang
Summary: Nanopores in ultrathin membranes have great potential in various research areas and energetic heavy ion irradiation is an efficient method for their fabrication. The Institute of Heavy Ion Physics, Peking University, has made remarkable progress in the development of nanopores in ultrathin films. This paper reports the fabrication techniques, applications, and future prospects of nanopores in ultrathin membranes.
CHINESE SCIENCE BULLETIN-CHINESE
(2023)
Article
Chemistry, Physical
Shengyuan Peng, Yihan Wang, Xin Yi, Yifan Zhang, Ying Liu, Yangyang Cheng, Huiling Duan, Qing Huang, Jianming Xue
Summary: In this study, Cr2AlC single crystal samples were irradiated and their mechanical properties were measured. The results showed that new slip traces were activated after irradiation, and both the yield strength and Young's modulus decreased gradually with increasing irradiation doses, indicating a significant radiation softening effect. This softening effect may be the result of irradiation-induced vacancies, supported by DFT calculations. These findings suggest that MAX phases like Cr2AlC have excellent irradiation tolerance regarding mechanical properties and are promising candidate materials for advanced nuclear systems.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Nanoscience & Nanotechnology
Yaguang Dong, Sai Mu, Xun Guo, Junfeng Han, Junxi Duan, Nannan Jia, Yunfei Xue, Ke Jin
Summary: The transport properties of refractory high-entropy alloys (RHEAs) with body-centered cubic structures are investigated using experiments and first-principles calculations. The measured residual electrical resistivities are high and vary from 35 to 100 mu Omega cm. In contrast to face-centered cubic structures, lattice distortion plays a significant role in determining the transport properties of RHEAs. The temperature dependence of resistivity in RHEAs is smaller compared to 3d-transition metal HEAs at similar resistivity values, and there is a difference in the compositional dependence of thermal and electrical conductivity.
SCRIPTA MATERIALIA
(2023)
Article
Engineering, Electrical & Electronic
Huaqing Huang, Linxin Guo, Yunbiao Zhao, Shengyuan Peng, Wenjun Ma, Xinwei Wang, Jianming Xue
Summary: This study reports a proton detector based on the methylammonium lead tribromide (MAPbBr3) perovskite single crystal, which demonstrates remarkable radiation tolerance. The detector can quantitatively monitor fluence rate and dose up to a high dose of 45 kGy with a low bias electric field. Furthermore, the detector exhibits a desirable self-healing characteristic, rapidly recovering its dark current after irradiation, enhancing its radiation tolerance. These findings suggest that the perovskite-based proton detector shows great promise for future applications in proton therapy, proton radiography, etc.
ACS APPLIED ELECTRONIC MATERIALS
(2023)
