Article
Chemistry, Physical
Muxing Zhang, Bo Sun, Kwok Wei Shah, Xiaosong Zhang
Summary: The application of external stimuli, such as electric fields, can improve gas separation. Molecular dynamics simulations were used to analyze the effect of an external electric field on the separation process of H2O/O-2 gas molecules. The results showed that the electric field enhanced gas permeation rate and selectivity.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Muxing Zhang, Bo Sun, Ailian Luo, Shifang Huang, Xiaosong Zhang
Summary: A direct air dehumidification method based on electrodialysis principle was proposed, with simulations showing a significant increase in water molecules diffusion coefficient on a double-layered nanoporous graphene oxide membrane under external electric field.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Chemistry, Physical
Xiangyang Liu, Xiaotong Zong, Sa Xue, Hui Liu, Maogang He
Summary: This study investigates the transport of ionic liquids in nanochannels using molecular dynamic simulation, finding that coating graphene can enhance layering effect, reduce diffusion coefficient, and improve transport speed.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Jinglei Liu, Tianfei Chu, Mengmeng Cheng, Yan Su, Guizheng Zou, Shifeng Hou
Summary: An efficient chiral separation membrane was fabricated using bovine serum albumin (BSA) modified graphene oxide (GO) through EDC/NHS coupling chemistry. The BSA modified membrane successfully separated Phe racemate, achieving up to 96.1% excess enantiomer (ee) in the osmotic solution under optimal conditions. The addition of BSA not only increased the spacing in the membrane, but also created chiral channels for selective transport of L-Phe, resulting in high flux and selectivity. The microstructure of BSA was found to be crucial for the chiral separation performance of the membrane, as unfolding of its helical and globular three-dimensional structures weakened or eliminated the separation performance. Molecular docking simulation experiments supported this conclusion.
JOURNAL OF MEMBRANE SCIENCE
(2023)
Article
Engineering, Chemical
Meng Li, Jieyu Hu, Bin Li, Shengyuan Deng, Xuan Zhang
Summary: Inspired by cuttlefish behavior, a novel zwitterionic polymer-brush-modified graphene oxide membrane, tethered with TMAO head groups, was successfully fabricated to demonstrate anti-fouling properties and excellent nanofiltration performance, along with enhanced antibacterial capabilities.
JOURNAL OF MEMBRANE SCIENCE
(2021)
Article
Materials Science, Composites
Bhashkar Singh Bohra, Poonam Singh, Anita Rana, Harsh Sharma, Tanuja Arya, Mayank Pathak, Alok Chaurasia, Sravendra Rana, Nanda Gopal Sahoo
Summary: This study utilized covalent functionalization to modify graphene oxide (GO) with 4-aminophenyl disulfide (4-AFD) for the development of vitrimer epoxy nanocomposites. The functionalization of GO was confirmed through FT-IR, Raman, and XRD analyses, as well as TEM and elemental analysis. The dispersion of GO and FGO inside the polymer matrix was examined using FE-SEM, showing improved dispersion due to the functionalization of GO.
COMPOSITES SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Physical
Lulu Fu, Mark G. Humphrey, Chi Zhang
Summary: A novel nanohybrid material has been developed by covalently functionalizing graphene oxide (GO) with meso-substituted formylporphyrins at the edge sites. The structure of the GO-imi-Por nanohybrid has been characterized, and its enhanced nonlinear optical properties make it a promising candidate for optical limiting applications.
Article
Chemistry, Physical
Xiaohong Zhu, Changxiong Huang, Na Li, Xinyao Ma, Zhen Li, Jun Fan
Summary: Two-dimensional nanomaterials, such as graphene nanosheets and graphene oxide nanosheets, can adhere onto or insert into a biological membrane, leading to changes in membrane properties and biological activities. Molecular dynamics simulations reveal that graphene nanosheets act as inhibitors of interleaflet lipid translocation, while graphene oxide nanosheets catalyze phospholipid transport between membrane leaflets.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Engineering, Environmental
Jose Miguel Luque-Alled, Sebastian Leaper, Ahmed Abdel-Karim, Clara Skuse, Patricia Gorgojo
Summary: PVDF membranes with hydrophobic graphene nanofillers (OA-rGO and PFOA-rGO) were prepared for membrane distillation applications. The nanofillers increased membrane hydrophobicity and porosity. The membranes achieved high water fluxes and salt rejection rates, with an increase in flux of 82% and 76% compared to pure PVDF.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Engineering, Environmental
Rini K. Vishwakarma, Pavan K. Narayanam, R. Umamaheswari, S. R. Polaki
Summary: Graphene oxide (GO) membranes were functionalized with nitrogen groups through exposure to NH3 vapours, resulting in enhanced Sr adsorption capacity. The NH3 treatment introduces amine, amide, and ammonium functionalities, which react with Sr2+ ions to form complexes. The nitrogen functionalization improves Sr adsorption regardless of the exposure duration and GO precursor type. These NH3-treated GO membranes exhibit optimum Sr adsorption performance, reusable for at least nine cycles, and can release 35-60% of adsorbed Sr. This study demonstrates an energy-efficient solid state membrane-based procedure for selective Sr separation, and provides a platform for separating toxic elements with affinity for N-groups.
JOURNAL OF WATER PROCESS ENGINEERING
(2023)
Article
Chemistry, Physical
Ryuhei Sato, Kazuto Akagi, Shigeyuki Takagi, Kartik Sau, Kazuaki Kisu, Hao Li, Shin-ichi Orimo
Summary: Topological data analysis based on persistent homology is applied to the molecular dynamics simulation of the AgI a-phase to analyze the ion migration mechanism effectively. The persistence diagrams of a-AgI record the shape and size of the ring structures in the atomic configurations, clearly showing the emergence of four-membered rings formed by two Ag and two I ions at high temperatures, which are common structures during the Ag ion migration. The potential energy change due to the deformation of the four-membered ring agrees well with the activation energy calculated from the conductivity Arrhenius plot, and the concerted motion of two Ag ions via the four-membered ring is successfully extracted from molecular dynamics simulations, providing new insight into the specific mechanism of the concerted motion.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Jean Comtet, Archith Rayabharam, Evgenii Glushkov, Miao Zhang, Ahmet Avsar, Kenji Watanabe, Takashi Taniguchi, Narayana R. Aluru, Aleksandra Radenovic
Summary: Our study investigated the dynamics of protons at the interface between an hBN crystal and binary mixtures of water and organic amphiphilic solvents, showing a significant influence of solvation on interfacial dynamics. Solvent content has a nontrivial effect on interfacial dynamics, leading at intermediate water fraction to an increased surface diffusivity and an increased affinity of the proton charges to the solid surface. Our measurements provide evidence of the notable role of solvation on interfacial proton charge transport.
Article
Chemistry, Multidisciplinary
Sabrin Al-Fogra, Bowen Yang, Lisa Jurkiewicz, Frank Hauke, Andreas Hirsch, Tao Wei
Summary: This study presents a facile and universal laser writing approach for covalent patterning of graphene, leading to the formation of graphene architectures consisting of antaratopically functionalized superlattices, which were previously elusive.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Duc Tam Ho, Thi Phuong Nga Nguyen, Arun Jangir, Udo Schwingenschlogl
Summary: The development of carbon-based reverse osmosis membranes for water desalination faces challenges in achieving high pore density and controlling pore size. Molecular dynamics simulations demonstrate that graphene foam membranes with high pore density can tune pore size by applying mechanical strain. The structural transformation under strain effectively reduces pore size, allowing graphene foam membranes to combine perfect salt rejection with unprecedented water permeability.
NANOSCALE HORIZONS
(2023)
Article
Multidisciplinary Sciences
Xinyue Wen, Tobias Foller, Xiaoheng Jin, Tiziana Musso, Priyank Kumar, Rakesh Joshi
Summary: Water transport through graphene oxide membranes is influenced by interactions between water molecules and impurities on the channel walls. Experimental results show that the slip length of nanochannels decay exponentially with the hydrated diameter of intercalated cations, confirming the governing role of interactions between water molecules and impurities on water transport.
NATURE COMMUNICATIONS
(2022)
Article
Engineering, Chemical
Kian Siang Lim, Benu Adhikari, Jie Xiao, Xiao Dong Chen, Cordelia Selomulya, Meng Wai Woo
Summary: This study modified a theoretical framework based on reference-component centered coordinates to enable the prediction of simultaneous absorption and evaporation of droplets consisting of two volatiles. Experimental validation showed that the model reasonably predicted the mass profiles for droplet evaporation but over-predicted in the case of simultaneous absorption and evaporation of droplet.
Article
Engineering, Chemical
Yali Zhang, Kai Zhang, Chao Shang, Xiaoning Wang, Lei Wu, Guoqing Huang, Hao Wang, Qiming Sun, Xiao Dong Chen, Zhangxiong Wu
Summary: In this study, uniform and hierarchically macro/mesoporous ZSM-5 microspheres were successfully synthesized using a facile and green strategy combining spray-freeze drying and steaming-assisted crystallization. The hierarchical ZSM-5 catalyst exhibited superior catalytic performance in the methanol-to-olefin conversion reaction, with a prolonged lifetime and improved selectivity to ethylene and propylene compared to conventional microporous ZSM-5 and nano-sized ZSM-5.
Article
Chemistry, Applied
Rongjuan Sun, Weiji Liu, Timothy V. Kirk, Xiao Dong Chen
Summary: This study aims to investigate the feasibility of using fluorescent probes for bioimaging of enzyme activity in food digestion. The results show that a dual-labeled fluorescent probe can be used to quantitatively measure dextranase activity, and a linear relationship is obtained between the ratio of fluorescence signals and dextranase concentration ratio.
Article
Biochemistry & Molecular Biology
Zejun Hu, Peng Wu, Yiqing Chen, Luping Wang, Xia Jin, Xiao Dong Chen
Summary: In this study, an ex vivo absorption model based on the permeability of the rat small intestine was established to evaluate the intestinal absorption of DHA microcapsules with five formulations after gastrointestinal digestion. The results showed that the permeability of glucose solution increased with concentration, while the absorption rate of DHA microcapsules was low. The absorption rate was also influenced by the release of free fatty acids from the microcapsules.
Article
Engineering, Chemical
Yifan Qin, Xiao Dong Chen, Aibing Yu, Jie Xiao
Summary: Mathematical modeling of mass transfer and absorption in the small intestine is challenging and requires a reliable and computationally efficient predictive model. This study derives an absorption model that considers the 3D intestinal inner wall structure and can be used in a 1D distributed model. Computational fluid dynamics simulations are used to quantify the mass-transfer coefficient. The model provides insights into the influence of intestinal morphology and motility on mass transfer and absorption.
Article
Engineering, Chemical
Xiaoqing Zhu, Yu Zhang, Xiao Dong Chen
Summary: The large deformation of an elastic hollow ellipsoid was investigated as a flowmeter mechanism. Relationships were found between pressure drop, deformation, flowrate, and fluid viscosity. The experiment used a silicone hollow ellipsoid with dimensions of 0.05 m (long axis), 0.03 m (short axis), and a wall thickness of 3.5 x 10(-4) +/- 4.6 x 10(-5) m. A monotonic relationship was observed between flowrate and the ellipsoid's representative diameter. The effect of viscosity on flowrate was inconclusive, but the sensitivity of the ellipsoid's expansion to spatial variations in wall thickness was noted.
ASIA-PACIFIC JOURNAL OF CHEMICAL ENGINEERING
(2023)
Article
Chemistry, Applied
Hongyan Zhang, Sufang Duan, Yang Yu, Ren'an Wu, Jingjing Wang, Xiao Dong Chen, Ignatius Man-Yau Szeto, Peng Wu, Yan Jin
Summary: The effects of casein-to-whey ratios in fermented milk on gastric emptying, proteolysis and intestinal peptidome were investigated using an in vitro dynamic stomach-intestine system mimicking pre-school children digestion. The research found that the gastric emptying rate varied insignificantly among the milk samples. After 120 min digestion, the highest extent of proteolysis was observed at a casein-to-whey ratio of 2:1 due to the fewest gastric protein aggregates and relatively abundant caseins. Intestinal peptides derived from caseins or whey proteins showed a positive correlation with their parent protein content. The most abundant bioactive whey peptides were found at a casein-to-whey ratio of 1:1.5 after intestinal digestion. These findings demonstrated the importance of protein compositions in fermented milk on gastrointestinal proteolysis and peptide release in vitro, which is meaningful for future development of milk products that are more suitable for children.
Article
Chemistry, Applied
He Lyu, Saartje Hernalsteens, Haihua Cong, S-y Quek, Xiao Dong Chen
Summary: Fermentation of mung beans by Bacillus subtilis subsp. natto can improve their nutritional and functional properties, including an increase in soluble protein, decrease in crystallinity, and change in particle size distribution. This approach can be used to produce a food ingredient with various functional and nutritional properties, and the SETR is a viable technology for handling high solid load substrates.
FOOD SCIENCE AND TECHNOLOGY INTERNATIONAL
(2023)
Article
Engineering, Chemical
Siyu Zou, Dandan Wang, Jie Xiao, Xinjian Feng
Summary: The enzymatic reaction system with a solid-liquid-gas three-phase interface microenvironment improves enzyme kinetics by allowing direct oxygen supply to the oxidase catalytic reaction. Numerical simulations reveal that the oxygen flux across the gas-enzyme interface dominantly determines the H2O2 production rate, and the porous substrate with larger porosity and smaller pores can potentially enhance oxygen supply. This study provides valuable insights for the design optimization of the three-phase enzymatic reaction system.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Food Science & Technology
Xue Dong, Haoyu Zhuo, Ke Wang, Peng Wu, Xiao Dong Chen
Summary: This study quantified the diffusion and spatial distribution of gastric acids in whey protein isolate (WPI) gels during simulated digestion. It was found that regardless of NaCl concentration, the outer surface of the gels quickly formed a near-saturated layer with a higher acid concentration compared to the inner layer. The pH decrease was more significant in gels with higher NaCl concentration due to a looser network structure that facilitated acid diffusion.
FOOD RESEARCH INTERNATIONAL
(2023)
Article
Multidisciplinary Sciences
Chenghai Lu, Chengzhi Hu, Zhibin Chen, Peiyao Wang, Fan Feng, Guangzhi He, Fuyi Wang, Yanyan Zhang, Jefferson Zhe Liu, Xiwang Zhang, Jiuhui Qu
Summary: In this study, we investigate the transport of three typical anions under confinement and reveal that dehydration and related ion-pore interactions play a crucial role in anion-selective transport. We show that strongly hydrated ions have hindered transport due to their enhanced ion effective charge, while weakly hydrated ions have greater permeability. Our findings suggest that precisely regulating ion dehydration can enable the development of ideal ion-selective membranes.
Article
Engineering, Environmental
Guoqing Huang, Dongling Mao, Yali Zhang, Xiao Dong Chen, Zhangxiong Wu
Summary: This work investigated the use of ozone treatment for the postsynthesis of Fe-containing SBA-15 materials, where the surfactant was almost completely removed while maintaining other properties. The ozone treatment could effectively remove the triblock copolymer P123, while preserving the hydroxyl groups of SBA-15 and the dispersion state of Fe. The ozone-treated samples exhibited enhanced arsenic adsorption performance.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
