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LANGMUIR · 2024 · IF 3.7

High-Throughput Molecular Dynamics Study and Turbidity Analysis on Clustering and Agglomeration of Cellulose Nanocrystals in Suspensions

Yang Chen,Zechuan Yu,Ge Zhu,Hui Xu,Ning Lin

The dispersion of cellulose nanocrystals (CNCs) in suspensions determines the quality of the CNC-reinforced composites. Before being mixed into the composite matrix, stable suspensions must maintain a well-dispersed state, requiring proper design strategies to prevent agglomeration and precipitation. Considering the volume fraction, aspect ratio, and zeta potential, this paper proposes a coarse-grained model to simulate CNC clustering and an experimental program to observe accelerated precipitation of CNCs. High-throughput molecular dynamics simulations yield a diagram of clustering time plotted against aspect ratio, zeta potential, and volume fraction of CNCs. Turbidity analysis with centrifugation-accelerated tests shows that precipitation occurs only after clustering and agglomeration are completed and that centrifugation rarely accelerates clustering. Clustering of short chains instantly leads to agglomeration, whereas clustering of long chains features delayed agglomeration, which can be triggered by centrifugation. Zeta potential is found to be the most critical factor affecting clustering, agglomeration, and precipitation. The findings provide critical insights into the conditions that favor stable CNC suspensions, which are essential for preparing well-dispersed suspensions and improving the composite material performance.

CAS / MDL: 7681-52-9 2564-83-2
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INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES · 2025 · IF 8.5

Functional nanocellulose hydrogel with amino acid integration for enhanced Li/Fe separation in LiFePO4 batteries

Hanmeng Yuan,Zhimin Zhao,Chenguang Wang,Hongshuai Gao,Yi Nie

With the rising prevalence of lithium-ion batteries, efficient recovery of metal ions, particularly those potentially released from LiFePO 4 anodes, has become critical. Given that both Fe 3+ and Li + ions can form electrostatic adsorptive interactions, achieving effective separation of conventional adsorbent materials becomes challenging. This study presents an amino acid-functionalized nanocellulose hydrogel (ANH) synthesized by incorporating L-threonine, which significantly enhances the selective adsorption of Fe 3+ in a mixed-ion environment by leveraging coordination differences between Li + and Fe 3+ . The morphology, functional groups, and pore structure of ANH were extensively characterized using scanning electron microscopy, Fourier transform infrared spectroscopy, and mercury intrusion porosimetry techniques. Through batch experiments, the adsorption thermodynamics and isotherms of ANH for Fe 3+ were examined. Furthermore, the adsorption selectivity of ANH for Li + and Fe 3+ was evaluated in a mixed-ion system, revealing that the adsorption capacity for Fe 3+ was four times higher than for Li + at elevated concentrations. The adsorption mechanism of Li + /Fe 3+ was elucidated through multi-scale simulations, and the influence of varying amino acid grafting degree on adsorption metrics, such as solvent-accessible area and hydrogen bonding numbers, was investigated. The combination of experimental and theoretical results demonstrates the potential of ANH to inform the development of high-performance, selective adsorbents.

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INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES · 2024 · IF 7.7

Functionalization of cellulose acetate nanofibrous membranes for removal of particulate matters and dyes

Xiao Yang,Hongyang Ma,Yi Chen,Shyam Venkateswaran,Benjamin S. Hsiao

Particulates and organic toxins, such as microplastics and dye molecules, are contaminants in industrial wastewater that must be purified due to environmental and sustainability concerns. Carboxylated cellulose acetate (CTA-COOH) nanofibrous membranes were fabricated using electrospinning followed by an innovative one-step surface hydrolysis/oxidation replacing the conventional two-step reactions. This approach offers a new pathway for the modification strategy of cellulose-based membranes. The CTA-COOH membrane was utilized for the removal of particulates and cationic dyes through filtration and adsorption, respectively. The filtration performance of the CTA-COOH nanofibrous membrane was carried out; high separation efficiency and low pressure drop were achieved, in addition to the high filtration selectivity against 0.6-μm and 0.8-μm nanoparticles . A cationic Bismarck Brown Y, was employed to challenge the adsorption capability of the CTA-COOH nanofibrous membrane, where the maximum adsorption capacity of the membrane for BBY was 158.73 mg/g. The self-standing CTA-COOH membrane could be used to conduct adsorption-desorption for 17 cycles with the regeneration rate as high as 97.0 %. The CTA-COOH nanofibrous membrane has excellent mechanical properties and was employed to manufacture a spiral wound adsorption cartridge, which exhibited remarkable separation efficiency in terms of treated water volume, which was 5.96 L, and retention rate, which was 100 %.

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INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES · 2024 · IF 7.7

Fabrication of high performance 2D flexible SERS substrate based on cellulose nanofibrils and its application for pesticide residue detection

Junjie Zhou,Wenhua Gao,Jinglin Wu,Zhouyang Xiang,Jinsong Zeng,Bin Wang,Jun Xu

Cellulose nanofibrils (CNFs) can serve as an efficient surface enhanced Raman scattering (SERS) platform for in situ detection of trace targets. In this study, a highly reproducible SERS platform based on TEMPO-oxidized CNFs (T-CNFs) was fabricated by the ion-exchange. Self-assembly of silver nanoparticles (AgNPs) was accomplished in only 120 s. The abundant carboxylate groups and good hydrophilicity of T-CNFs facilitated uniform and dense loading of AgNPs over the surface area. The obtained SERS substrate greatly enhanced the Raman signal of different pesticides, and the detection limits of thiram and thiabendazole were 5.81 × 10 −8  M and 9.63 × 10 −8  M, respectively. SERS substrate could produce homogeneous Raman-enhanced signals (relative standard deviation (RSD) = 6.59 %). In addition, due to the good flexibility, SERS substrate could collect and detect pesticide residues from the surface of apples. The intensities of Raman characteristic peak at 1384 cm −1 showed a good linear relationship with the analyte concentrations (0.96 ng/cm 2 –9600 ng/cm 2 ). The constructed SERS substrate provided a theoretical basis for the preliminary rapid screening of hazardous chemical residues in food, which was of great value for the SERS technique to become a routine on-site analysis method for pesticide residues.

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APPLIED CATALYSIS B-ENVIRONMENTAL · 2025 · IF 21.1

Harnessing Electronically Core-Shell CoFe Alloy-Carbon from Prussian Blue Analogues for Efficient Pollutant Abatement via Peracetic Acid Activation: Dual Reactive Species Generation and Synergistic Mechanisms

Linhao Wang,Jia Wei,Jiangkai Huo,Wei Ji,Xiaohui Zhang,Yanan Li,Jiamei Li,Nan Cui,Wenhao Yan,Yuxin Zhao,Jun Li,Ju Wang

Herein, an electron-optimized core-shell CoFe alloy-carbon composite (CoFeC) was developed from prepared CoFe Prussian blue analogues (CoFe PBAs) through pyrolysis and applied for peracetic acid (PAA) activation. Characterization analysis and theoretical calculations indicated that the Co sites as the primary active centers, with the presence of C and Fe in CoFeC significantly narrowed the difference between the d-band center ( Ɛ d ) and the Fermi level ( E F ), thereby reducing PAA adsorption energy on Co sites and enhancing electron transfer. The identification of reactive species confirmed that acetylperoxy radicals (CH 3 C(O)OO·) and singlet oxygen ( 1 O 2 ) were the dominant species driving the reaction. The CoFeC/PAA system demonstrated exceptional pollutant degradation efficiency, achieving nearly 100% removal within 30   min, along with strong interference resistance and high durability in continuous-flow reactors. This work provided novel insights into the activation of PAA by bimetallic carbon catalysts and offered guidance for the development of efficient and sustainable water treatment technologies.

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CHEMICAL ENGINEERING JOURNAL · 2025 · IF 13.2

Harnessing metal-metal interactions for simultaneously boosting photocatalytic hydrogen and benzaldehyde production

Yajie Feng,Chi Lin,Yifei Huang,Bing Li,Yingxin He,Jiangping Ma,Chaogang Ban,Lujie Ruan,Hongxing Jia,Xiaoping Tao,Liyong Gan,Xiaoyuan Zhou

The metal–metal interactions between different metal atoms within dual-metal-supported catalyst have garnered significant attention in effectively regulating the chemical and electronic structure of active sites, thus providing enormous opportunities to optimize the catalytic performance. Herein, by loading Cu clusters and Pd nanoparticles on TiO 2 (CuPd/TiO 2 ), it is found that Cu clusters enable the metalize transformation of Pd as a result of the metal–metal interactions between Cu and Pd, which remarkably improves the surface catalytic reaction as well as the separation and transfer of photogenerated carriers. The resultant photocatalyst exhibits an excellent activity for H 2 evolution coupled with benzyl alcohol oxidation, achieving yield rates of 43.7 μmol h −1 for H 2 and 22.0 μmol h −1 for benzaldehyde, and an apparent quantum efficiency (AQE) of 20.4 % at 313 nm for hydrogen evolution. This integration of metal–metal interactions within the dual-metal-supported catalyst open a new avenue for the design of advanced photocatalysts.

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CHEMICAL ENGINEERING JOURNAL · 2024 · IF 13.3

Facilitating Response/Recovery of cellulosic humidity sensor by Densificating fibril Arrays

Mengru Geng,Jiaqi Zhao,Jie Li,Boyue Liu,Ruiming Liu,Xiaojuan Wang,Wanlong Song,Mingzhe Shao,Yihao Luan,Qun Li,Meng Gao,Fengshan Zhang,Xiaosen Pan,Ning Ma,Guigan Fang

Hydrophilic cellulosic materials exhibit extraordinary effectiveness on sensitivity of humidity. However, the fibril network in fiber walls hinders both permeability and desorption of water, resulting in to weak their responsiveness and recoverability to humidity. Here, structural optimization is achieved by modulating interfacial bonding, resulting in an unprecedented increment in the response-recovery speed of cellulosic humidity sensors. Precisely, hydrolyzable thiol silane is introduced between cellulose nanofibers and carbon nanotubes for a covalent interface, which promotes a dense structure under evaporation induction (76.33 % reduction in thickness), avoiding the deep penetration of water. In addition, Cs 2 SnCl 6 perovskites are loaded by means of strong coordination to boost the chemical dissociation of water molecules, further enhancing the responsiveness and sensitivity of devices. The as-prepared sensor exhibits excellent response/recovery speed (1.8 s / 2.9 s) between 11 % RH to 95 % RH, which is ahead of cellulosic humidity sensors developed in the past three years, as well as satisfactory sensitivity (5.35 × 10 6 %), hysteresis (< 1 % RH), and stability (over 90 days). For application purposes, skin moisture, breathing patterns, and word syllables can be accurately identified. Moreover, it can monitor respiratory rate and amplitude stably during long-term exercise, indicating remarkable potential in human physiological humidity monitoring.

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Advanced Composites and Hybrid Materials · 2024 ·Vol. 7 ·期 6 ·1-9 · IF 23.2

High transmittance, high haze, and UV-harvesting CNNs@CNF/PVA composite film for light management

Dai Xiaokang,Wang Longxiang,Fallatah Ahmed M.,Wang Xing,Almalki Abdulraheem S. A.,Qi Yiyu,Jin Xiaoyu,Yang Shengxiang,Yuan Bingnan

Translucent materials are widely used in indoor lighting, electronic display devices, photovoltaic devices, and other aspects of daily life. Developing materials with high transparency that can effectively manage the transmitted light spectrum is of significant practical importance. This study focuses on constructing a flexible composite film matrix using biomass nanocellulose fibrils (CNF) and polyvinyl alcohol (PVA) as raw materials. Based on the down-conversion luminescence principle, we use carbon nitride nanosheets (CNNs) as the core for light management, filtering UV rays from sunlight while converting them into visible light for light compensation. The transparency test results show that the prepared CNNs@CNF/PVA flexible composite film has a total transmittance of about 90% in the visible light range, with a haze greater than 60%. Three-dimensional fluorescence test results indicate that CNNs@CNF/PVA can convert UV light in the range of 250–375 nm into visible light in the range of 420–550 nm. Simulated outdoor lighting results show that the composite film material performs better than ordinary glass and PMMA in light transmission. This biomass-based flexible film material is expected to have broad applications in indoor lighting, flexible photovoltaic devices, and high-quality fruit and vegetable cultivation.

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Advanced Composites and Hybrid Materials · 2024 ·Vol. 8 ·期 1 ·1-18 · IF 23.2

Facilely constructing physical-linked γ-Fe2O3/CeO2/cellulose nanofibril films for highly effective, recyclable, and multi-removal of heavy metals and dyes from wastewater

Yan Mengxing,Tan Yang,Dong Hanqi,Xu Huawei,Ling Zhe,Xiao Xiao,Huang Chen,Yong Qiang

The problems of heavy metal and dye contamination in wastewater urgently requires green, efficient, and convenient removal strategy. In this paper, a new type of γ-Fe 2 O 3 /CeO 2 /cellulose nanofibril (CNF) composite film (CNFMONP film) adsorbent based on nanocellulose was facilely prepared which is green, easy to be recycled, and has high-efficiency adsorption performance. The proposed CNFMONP films exhibited rough surface, excellent mechanical properties, and stability performance, as well as satisfying adsorption removal performance for Pb 2+ and Cu 2+ , with removal rates of 77.9% and 69.6%, respectively. In addition, a removal rate of up to 95.4% for the dye methylene blue (MB) was also achieved under UV illumination. The adsorption kinetics showed that the CNFMONP films were mainly chemisorbed for heavy metals. Besides, isotherm analysis indicated that monolayer adsorption is the adsorption behavior of the proposed film types adsorbent for heavy metals and dyes. Furthermore, the CNFMONP films still have excellent adsorption affinity after five rounds of cycles, with high adsorption efficiency of 75.0% for Pb 2+ in complex environment. Therefore, environmentally friendly CNFMONP films with excellent stabilization and adsorption properties were simply prepared, which may provide a highly efficient way for recyclable and multi adsorption of heavy metals and dyes.

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JOURNAL OF ALLOYS AND COMPOUNDS · 2024 · IF 5.8

Fabrication of anisotropic carbon aerogels from cellulose nanofiber/graphene oxide composites for electromagnetic interference shielding

Lujie Wang,Hao Shen,Haodong Zhang,Dingfeng Xu,Jinping Zhou

Aerogels have been considered as a promising electromagnetic interference (EMI) shielding materials due to their lightweight, compressibility , high elasticity and electrical conductivity . In order to improve their EMI shielding effectiveness (EMI SE), developing carbon aerogel with adjustable microstructure is still an urgent problem. Herein, carbon aerogels were fabricated from bamboo cellulose nanofiber (CNF)/graphene oxide (GO) composites with the layered interconnected structure via bidirectional freezing and carbonization. The prepared aerogels exhibited high mechanical strength in the parallel lamellar direction and excellent compression flexibility in the vertical lamellar direction. After 300 cycles of compression in the vertical lamellar direction, 97% of its original height can be recovered. The absolute shielding effectiveness of anisotropic carbon aerogels could achieve 23,628 dB cm 2 g −1 with an ultralow density (3 mg cm −3 ). This study explores the correlation between the structure of carbon aerogels and their EMI shielding properties, offering an eco-friendly approach to produce lightweight anisotropic carbon aerogels for EMI shielding.

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CHEMICAL ENGINEERING JOURNAL · 2024 · IF 13.3

Generation of dichloroacetonitrile with the co-presence of g-C3N4 and chloride in peroxymonosulfate/Vis system: Impacts and mechanism

Zhiwei Zhao,Yu Li,Fei Wang,Zhitao Xu,Sai Zhang,Li Li,Junyu Fan,Jie Liu

Monitoring and regulating the formation of toxic byproducts in advanced oxidation processes (AOPs) is of great significance for their practical application in water treatment. In this work, we found that dichloroacetonitrile (DCAN), a common N-containing byproduct in chloramination disinfection, can be formed with the co-presence of g-C 3 N 4 and chloride in a peroxymonosulfate (PMS) system. The measured value was 12.01 μM within 12 h under the given conditions. Structure analysis of raw and used g-C 3 N 4 demonstrated that g-C 3 N 4 decomposition indeed occurred, and C = N bonds acted as primary active sites, releasing N resources for subsequent DCAN formation. Additionally, multiple parameters, including the reactant (i.e., g-C 3 N 4 , PMS, Cl - , phenol) dose and solution pH, were observed to remarkably affect the yield of DCAN. Phenol was identified as the organic precursor of DCAN and may cooperate with inorganic chloramine to promote DCAN formation via the decarboxylation pathway. This study highlights the generation of DCAN in N-involved catalyst-based AOPs and improves understanding of the DCAN formation mechanism.

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Wood Material Science & Engineering · 2024 · IF 2.2

Hydrogen and covalent bonding synergistically reinforced wood-based composites inspired by nacre

Hao Zhang,Junfeng Chen,Yanan Wang,Ying Zhang,Huicheng Dou,Hao Zhong,Minghui Guo

How to efficiently utilize fast-growing timber to create sustainable materials with excellent mechanical properties is important for resource utilization and environmental protection. Here, a simple yet efficient approach to construct cellulose-based sustainable materials through robust and effective microscopic interface design inspired by nacre was developed. A 2,2,6,6-tetramethyl-1-piperidinyloxy (TEMPO) -oxidized wood after delignification and TEMPO-oxidation as the “brick”, then impregnated it with PVA as the “mortar”, and added borax as the cross-linking agent. This matrix was hot-presseed to produce a borax and PVA reinforced TEMPO-oxidized wood (BPTW) with “brick and mortar” structure, synergistically reinforced through hydrogen and covalent bonding. The results show that the BPTW has higher tensile strength (234 MPa), higher flexural strength (224 MPa), better thermal stability, flame retardancy, and water resistance compared to natural wood. Additionally, the entire process does not involve the use of adhesives, which reduces energy consumption and provides a methods for producing a lightweight, high-strength,and large-scale sustainable material.

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