Article
Chemistry, Physical
Adel Nematipour, Ehsan Houshfar, Mir Masoud Seyyed Fakhrabadi
Summary: This paper applies molecular dynamics simulation to investigate the potential use of anisotropically nanoporous graphyne membranes (ANGMs) in water desalination. The results show that some ANGMs have high permeability and ion rejection rates, making them promising materials for addressing the global water shortage issue in the future.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Mao-Yuan Huang, Qiang Lyu, Szu-Chia Chien, Li-Chiang Lin
Summary: In this study, the potential of a new two-dimensional material called graphyne for boron removal was explored using molecular simulation techniques. The results showed that graphyne membranes with hexagonal pores can effectively remove boric acid, while membranes with triangular pores have a poor ability to remove boric acid. The free energy barrier of boron transport was also computed to better understand the membrane's performance in boron removal.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Jianqiang Ma, Sien Wang, Xiao Wan, Dengke Ma, Yue Xiao, Qing Hao, Nuo Yang
Summary: This study investigates the 3D morphological evolution of a membrane with periodic nanopores by thermal annealing, and proposes a new model to explain the mechanism behind this evolution. The study provides guidance for the production of nanoporous membranes.
Article
Engineering, Chemical
Y. Pathania, Gaganpreet
Summary: Molecular dynamics simulations were used to investigate the mechanism of water transport and ions movement across nanoporous phosphorene for water desalination. The desalination performance is strongly influenced by structure of nanopore such as size, shape, water-membrane interaction and applied pressure.
Article
Engineering, Chemical
Xinyao Ma, Xiaohong Zhu, Changxiong Huang, Jun Fan
Summary: The effects of termination group of MXene membrane on its water desalination performance were investigated using molecular dynamics simulation. The simulation results showed that the surface charge features and hydrogen bond interactions significantly influenced the interactions between termination group and water. The water permeability through MXene channel with different surface terminations followed the order of F > O > OH, and the charge nature of surface terminations played a vital role in their interactions with ions.
JOURNAL OF MEMBRANE SCIENCE
(2022)
Article
Nanoscience & Nanotechnology
Joao P. K. Abal, Rodrigo F. Dillenburg, Mateus H. Kohler, Marcia C. Barbosa
Summary: The study investigates the water flux through multi-layered nanoporous molybdenum disulfide (MLNMoS2) membranes, revealing that permeability does not increase with the inverse of membrane thickness, and water dynamics are slower compared to frictionless carbon nanotubes and multilayer graphene membranes. The study also highlights the critical dependence of membrane permeability on nanopore architecture.
ACS APPLIED NANO MATERIALS
(2021)
Article
Nanoscience & Nanotechnology
Rodrigo F. Dillenburg, Joao P. K. Abal, Marcia C. Barbosa
Summary: A significant portion of desalination techniques rely on membranes with porous structures, and their performance is influenced by the trade-off between water permeability and ion rejection. Using molecular dynamics simulations, this study investigated the transport phenomena of water and ions through MoS2 nanoporous membranes. The results revealed that the charge distribution and size of the nanopores played important roles in determining water permeability and salt rejection. The findings provide valuable insights into the design of more efficient desalination membranes.
ACS APPLIED NANO MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Rohit Y. Sathe, Mohd Ussama, Hyeonhu Bae, Hoonkyung Lee, Thogluva Janardhanan Dhilip Kumar
Summary: This study reports a nanoporous metal-organic framework with a high hydrogen weight percentage, demonstrating reversible hydrogen storage under operable thermodynamic conditions and showing promise as a material for reversible hydrogen storage.
ACS APPLIED NANO MATERIALS
(2021)
Article
Engineering, Chemical
Yichang Liu, Ziwei Cheng, Meiru Song, Lizhi Jiang, Gang Fu, Lin Liu, Jinyu Li
Summary: The study designed different shapes of g-C3N4 nanopores and used non-equilibrium molecular dynamics simulations to investigate their molecular mechanism for desalination processes. Results showed that the local water diffusion coefficient increased with the enlargement of nanopore sizes, suggesting the nano-effect may also play a role in water permeation.
JOURNAL OF MEMBRANE SCIENCE
(2021)
Article
Physics, Applied
Biyuan Liu, Le Zhou, Yixiang Wang, Shaobin Zhuo, Yanguang Zhou, Jinglei Yang, Zhigang Li
Summary: In this study, the diffusion of LiCl electrolytes in 3D-nanoporous graphene structures (3D-NGSs) was investigated using molecular dynamics simulations. The diffusion coefficients of water, Li+, and Cl- were calculated in 3D-NGSs with different LiCl concentrations, porosities, and surface charge densities. The results showed that the diffusion coefficients followed the Arrhenius Equation and power laws for the dependence on temperature and porosity, respectively. They decreased with increasing salt concentration.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Yechan Noh, Narayana R. Aluru
Summary: Ion transport is crucial for cell proliferation, energy conversion, and homeostasis in living systems. This mechanism has inspired various nanofluidic applications, such as electricity harvesting, molecular sensors, and molecular separation. Through extensive molecular dynamics simulations, we investigated ion conduction across flexible 2D nanoporous membranes and found that the microscopic fluctuations of these membranes significantly increase ion conductance. Our analysis revealed that when the membrane fluctuated within a specific frequency range, the ion hydration was destabilized, leading to improved ion conduction. The dynamic coupling between the fluctuating membrane and ions plays a crucial role in ion conduction across 2D nanoporous membranes.
Article
Multidisciplinary Sciences
Kecheng Guan, Yanan Guo, Zhan Li, Yuandong Jia, Qin Shen, Keizo Nakagawa, Tomohisa Yoshioka, Gongping Liu, Wanqin Jin, Hideto Matsuyama
Summary: In this study, a robust interlayer channel is developed to exclude salt solutes by balancing associated chemistry and confinement stability. Divergent deformation behaviors of membrane nanochannels under different conditions are revealed, and the deformation constraint effectively provides rapid deformation recovery and excellent ion exclusion performance under variable pressure conditions.
NATURE COMMUNICATIONS
(2023)
Article
Physics, Applied
Seetha Lakshmy, Nandakumar Kalarikkal, Brahmananda Chakraborty
Summary: This study systematically investigated the adsorption performance of nitrobenzene on pristine and metal-anchored 2D graphyne monolayers. The results showed that the aluminum-anchored graphyne monolayer exhibited excellent adsorption energy, charge transfer, and recovery time for nitrobenzene sensing.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2023)
Article
Chemistry, Physical
Min Li, Yixiang Li, Yunju Zhang, Yong-Qiang Li, Weifeng Li, Mingwen Zhao, Yuanyuan Qu
Summary: Seawater desalination is the most promising solution to global freshwater deficiency. By using nanoporous graphene filters and biological water channels, the efficiency of desalination has been greatly improved. This study reports the auspicious performance of a tunable nanoporous desalination filter that can switch between high-flux open state and closed state, providing a highly tunable nanopore interface.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Engineering, Chemical
Mohammad Rahiminejad, Vahid Mortazavi, Ali Moosavi, Ali Nouri-Borujerdi
Summary: This study explores the desalination of water contaminated with various ions using monolayer graphene through molecular dynamics simulations. The effects of nanopore diameter, applied pressure, contaminant concentration, and functional groups on membrane permeability and ion rejection are quantified. The results reveal the existence of an optimum pore diameter for maximum ion rejection, and suggest that the hydration energy of ions plays a role in ion rejection. Increasing external pressure has a greater impact on water permeability for smaller diameter membranes. The hydroxylated pore has higher water permeability, while the carboxylated pore has better ion rejection.
TRANSPORT IN POROUS MEDIA
(2023)
Article
Polymer Science
Yuanzhang Jiang, Xuyi Wang, Yanting Han, Dakai Gong, Yingchun Gu, Lin Tan
Summary: In this study, FeCl3 and poly(acrylic acid) (PAA) were doped into waterborne polyurethanes (WPUs) to create multifunctional materials with self-healing and antimicrobial properties. WPU/Fe/PAA-5.5, containing 5.5 wt % PAA, exhibited excellent mechanical properties, strong self-healing capabilities, and an impressive antimicrobial rate of over 90%. These supramolecular films were also highly recyclable through hot-pressing.
Article
Polymer Science
Longyu Tian, Min Wang, Guangming Liao, Baoliang Liu, Sujuan Zhang, Yucheng Sun, Zhen Meng, Jintao Zhang, Zaijun Lu
Summary: Two kinds of benzoxazine monomers were synthesized and used to prepare polybenzoxazine anion exchange membranes (AEMs) with quaternary ammonium functionalization. The LQPBZ AEM exhibited better ion conductivity and alkaline stability.
Article
Polymer Science
Claire A. Lemarchand
Summary: This study investigates the shock behavior of three different polymers through molecular dynamics simulations. The results reveal specificities in the shock behavior of polymers, including deviations from the linear relation between shock velocity and particle velocity, as well as differences in shear stress relaxation behind the shock front. It is found that the deviation of the Hugoniot locus is related to the change in the relative contribution of bonding and non-bonding potential energies, while polymers with higher glass transition temperatures exhibit slower shear stress relaxation.
Article
Polymer Science
Zengquan Liu, Xiaochun Yin, He Zhang, Shuo Gao, Qinglin Kuang, Yanhong Feng
Summary: A powder solid-state extension (PSSE) technology was proposed to address the high melt viscosity issue of UHMWPE. By uniaxial extension and sintering in the solid state, a highly self-reinforced material was prepared. X-ray diffraction and scattering techniques were used to study the structural evolution during the PSSE process, and a solid-phase induced transformation model was established.
Article
Polymer Science
Zhike Li, Anyu Luo, Rui Zhou, Xin Li, Haiyan Li
Summary: A novel high temperature resistance IL@SiO2 nanocapsules were successfully prepared and their friction and wear properties in PA6 composites were studied. The addition of IL@SiO2 nanocapsules reduced the friction coefficient and wear rate without affecting the mechanical properties of PA6. The synergy between the IL core and SiO2 wall in the nanocapsules improved the self-lubricating performance of the PA6 composites.
Article
Polymer Science
Xin Liu, Xuhong Guo, Qi Liao
Summary: In this study, an algorithm for accurately estimating viscosity is developed using molecular dynamics simulations and the Green-Kubo formula. This algorithm can be applied to complex systems with long correlations, such as macromolecular and biological simulation systems.
Article
Polymer Science
Hao Pu, Yun-Lei Hou, Jing -Zhou Chen, Dong -Lin Zhao
Summary: The use of modified graphene improves the interfacial adherence of carbon fibers to epoxy resin, resulting in enhanced interfacial and bending properties of CF and matrix in CF/EP composites, as well as increased interlaminar shear strength and flexural strength.
Article
Polymer Science
Wei-Chung Ke, Jin-Wei Lin, Manohar Reddy Busireddy, Yueh-Hsing Lee, Jiun-Tai Chen, Chain-Shu Hsu
Summary: This study introduces a crosslinkable monomer, TAIC, to synthesize three crosslinked polyimide films, which exhibit improved thermal, mechanical, and dielectric properties. The introduction of TAIC enhances the tensile strength, reduces the dielectric constant and dielectric loss, and decreases the coefficient of thermal expansion of the polyimide films.
Article
Polymer Science
Alex Kwasi Kumi, Ruiling Fan, Ye Chen, Yumei Zhang
Summary: The difference in leaching of amylopectin from cellulose/amylopectin/1-butyl-3-methylimidazolium chloride ([Bmim][Cl]) blends during regeneration in water and aqueous ethanol has been studied. Molecular dynamics simulations showed that the dissolution and regeneration mechanisms of amylopectin in [Bmim][Cl] are similar to cellulose in ionic liquids. Water regeneration leads to weak electrostatic interactions, resulting in high leaching of amylopectin. In contrast, ethanol-water interactions enhance electrostatic interactions among amylopectin chains, limiting amylopectin leaching in aqueous ethanol.
Article
Polymer Science
Xi Zeng, Junwei Zhou, Junbiao Peng, Chunsheng Zhang, Danling Wang, Yihu Song, Qiang Zheng
Summary: This study utilizes an oligomer deep eutectic solvent (DES) based on polyethylene glycol to regulate the vulcanization kinetics of rubber. The results show that the DES can accelerate vulcanization at low temperatures without affecting the crosslinking density and Mullins effect.
Article
Polymer Science
Qianqian Yue, Yongfei Peng, Xingjian Liu, Aihua He, Huarong Nie
Summary: The addition of metal deactivators can effectively suppress the aging of TBIR, prolong its lifespan, and have no negative effects on its physical and processing properties. These research findings are of great importance for improving the stability and aging resistance of polymers.
Article
Polymer Science
J. Gomez-Caturla, J. Ivorra-Martinez, R. Tejada-Oliveros, V Moreno, D. Garcia-Garcia, R. Balart
Summary: This work focuses on the development of environmentally friendly PLA formulations by using different esters derived from geraniol as plasticizers. The results show that these esters have good compatibility with PLA, and they can effectively enhance the elongation and plasticity of PLA, reduce its glass transition temperature, and slightly improve its water absorption capabilities.
Article
Polymer Science
Dandan Li, Zhaohui Lu, Zhao Ke, Ke Xu, Fengna Dai, Youhai Yu, Guangtao Qian, Chunhai Chen
Summary: In this study, cross-linked PI aerogel membranes with low dielectric constant and high moisture resistance were prepared by co-polymerization and scraping coating technology. The incorporation of fluorinated blocks and benzimidazole ring structures resulted in novel PI aerogel membranes with fascinating dielectric properties and outstanding moisture resistance.
Article
Polymer Science
Zhaoyang Chu, Qing Zhang, Haihua Luo, Han Zhou, Fapei Zhang, Wei Chen, Wenhua Zhang
Summary: Multi-physical fields solution processing strategy is a universal and facile method for preparing various conjugated polymer films and high-performance devices. In this study, we employed a combined microfluidic flow and ultrasonication strategy (FU) for processing CP solutions, and found a pronounced synergetic effect in promoting the pre-ordering of chains in solution. The conformation order and anisotropy of the solution were revealed through various characterizations. A non-classical nucleation model for polymer crystallization in non-equilibrium solution processing was confirmed. The roles of microfluidic flow and ultrasonication in chain aggregation and crystallization were addressed through multi-physical simulations. Compared to pristine solutions, the FU strategy showed improved solution anisotropy and crystallization kinetics, resulting in higher crystallinity in films and increased mobilities in OFET devices. The FU processing strategy provides a universal approach for regulating chain conformation and aggregation in conjugated polymer solutions.