WATER RESEARCH
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2026
·
IF 12.8
Xiaoyue Zhang,Jun Nan,Yufeng Chen,Qiqing Duan
An in situ enhanced CFS system was developed for algae-laden water treatment. • PSD, MD, and DLCA jointly revealed floc formation mechanisms during CFS. • 2-3 μm particles provided potential early-warning information for CFS performance. • Pre-oxidation and sequential Fe/Al dosing yielded compact flocs with higher D f . An in situ enhanced coagulation-flocculation-sedimentation (CFS) system coupled with online particle detection was developed for algal removal in drinking water treatment. Particle size distribution (PSD) dynamics, molecular dynamics (MD) simulations, and DLCA modeling were integrated into a multiscale framework to characterize floc growth dynamics and reveal the mechanisms governing CFS performance. PSD analysis suggested that 2-3 μm particles were important intermediate indicators of floc development and removal. Moderate pre-oxidation with FeCl 2 -KMnO 4 achieved 95.7% algal removal. DLCA simulations showed that pre-oxidation accelerated floc growth and increased the radius of gyration (R g ) to 10.18-12.44. Sequential Fe/Al dosing with secondary coagulant addition at 90 s achieved comparable algal removal (94.4%). MD simulations indicated that Fe 3+ formed strong electrostatic interactions with natural organic matter (-3000 to -4000 kJ mol −1 ). The DLCA model was validated by experimental floc images and morphological analysis, which yielded an R g of 10.41 and a growth rate of 0.0362 under sequential Fe/Al dosing. Both pre-oxidation and sequential Fe/Al dosing increased floc fractal dimensions, generating more compact and stable aggregates. These findings established a multiscale mechanistic framework for optimizing enhanced CFS processes in algae-laden drinking water treatment systems. Download: Download high-res image (297KB) Download: Download full-size image
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DOI
高影响因子
Journal of Physical Chemistry Letters
·
2022
·
IF 6.888
Yongsheng Luo,Ai-Ping Pang,Peizhi Zhu,Dayang Wang,Xiaolin Lu
Revealing interfacial shear-induced structural responsiveness has long been an important topic in that most fluids in nature and human life are in motion and cause interesting boundary phenomena. It is amazing how the polymer chain conformation or local structural features at a boundary change under the effective shear condition. In this study, microfluidic-assisted sum frequency generation (SFG) vibrational spectroscopy and all-atom molecular dynamics (MD) simulation are combined to reveal that the shear flow can effectively block the so-called thermal coil-to-globule transition of the poly(N-isopropylacrylamide) (PNIPAM) brushes on the solid substrate, and the normal coil-to-globule transition transfers to a coil-to-stretch one under shear flow with increasing ambient temperature. Such findings are attributed to the balance between the shear flow and the molecular interaction with respect to the polymer chains and adjacent water molecules, thus demonstrating the significant effect of the shear flow on the structural and dynamic behaviors of the polymer chains at the boundaries from the molecular level.
研究领域:
高分子科学
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软物质物理
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表面与界面科学
·
光谱学
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流体力学
·
分子模拟
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DOI
高影响因子
Journal of Environmental Chemical Engineering
·
2023
·
IF 7.7
Xiangchun Yang,Guangling He,Wenjian Dong,Liangmin Yu,Xia Li
Novel multisubstituted dopamine derivatives were synthesized and their ability to protect carbon steel in 1 M HCl was investigated by combining electrochemistry , surface analysis and theoretical calculations. The results showed that 91.53% inhibition could be obtained by adding 0.1 g/L of dopamine derivatives at 298 K. Potentiodynamic polarization tests showed that the addition of the dopamine derivative resulted in a corrosion potential difference of ≤ 31 mV, thus identifying the compound as a hybrid inhibitor. X-ray photoelectron spectroscopy and contact angle indicate the successful formation of a hydrophobic barrier on the carbon steel surface, and scanning electron microscopy and laser confocal microscopy confirm the improvement in surface morphology. The dopamine derivatives fit the Langmuir adsorption model with both physical and chemical adsorption. Density functional theory and molecular dynamics simulations revealed that dopamine derivatives rely on lone pairs of electrons in heteroatoms to adsorb parallel to the metal substrate and protect the carbon steel from corrosive media attack. Thus, dopamine derivatives can contribute to the pickling industry as a green corrosion inhibitor to avoid steel damage and waste.
研究领域:
材料科学
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电化学
·
理论计算
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DOI
高影响因子
Journal of Saudi Chemical Society
·
2023
·
IF 5.6
Ruilin Hao,Yafeng Li,Shuhua Shan,Haihua Xu,Junyan Li,Zhuoyu Li,Rongshan Li
Polyphenols containing styrene pyranone skeleton are unique to porous fungi . Inonotus obliquus ( IO ) is a medicinal and edible porous fungus. Twelve phenolic compounds containing four styryl pyranone polyphenols from IO were isolated and identified in this work. The antioxidant ability of the isolates was characterized utilizing the ferric reducing antioxidant power (FRAP) assay and 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonate) (ABTS) radical scavenging test. Styrylpyranone polyphenols, especially methylinoscavin B, could capture free radicals better than other phenolic compounds, and quantum chemical calculations also confirmed this evaluation. The density functional theory (DFT) calculation data showed that Styrylpyranone polyphenols, especially methylinoscavin B, have a lower energy gap, higher softness and higher electronic chemical potential than other phenolic compounds. The bond dissociation energy values of the bond in C7ʹ O–H of the methylinoscavin B molecule are less than those in C11 and C6ʹ O–H when reacting with ∙OOH (selected as a representative free radical). On the basis of calculations, hydrogen atom transfer (HAT) is supposed to be a preferred mechanism over single electron transfer (SET) when phenolic compounds react with free radicals. Moreover, after treatment with final concentrations of 0.5, 1, 2, 3, 4 and 5 μM phelligridin E (PHE), the activity of SOD1 increased by 70.15%, 11.36%, 145.45%, 172.73%, 205.05% and 275.23%, respectively. The molecular dynamics simulation (MD) study of PHE employed SOD1 (PDB ID: 6FN8). The MD results showed that the hydrogen bonds between ASP147 of SOD1 and PHE promote GLU223-ARG224 to form a stable C coil after combining with PHE. The formation of the C Coil enhanced the stability of the electrostatic loop (EL) of SOD1 and the rate of diffusion of the superoxide anion to the active site. Styrylpyrone polyphenols of Inonotus obliquus origin have the potential to be a source of vigorous free radical scavengers and antioxidant enzyme activators.
研究领域:
生物化学
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计算化学
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药理学
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DOI
高影响因子
FOOD CHEMISTRY
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2024
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IF 8.5
Lian Jiang,Yongli Tian,Haide Zhang,Shisheng Liu
The high temperature induces conformational changes in β-glucosidase, making it inactive and limiting its application field. In this paper, the effect of trehalose on the thermostability of β-glucosidase from low-moisture Hevea brasiliensis seeds was investigated. The results showed that the residual enzyme activities of β-glucosidase supplemented with trehalose after high-temperature treatment were significantly higher than that of the control group. The improvement of thermostability could be explained by low-field nuclear magnetic resonance (LF-NMR) and molecular dynamics (MD) simulations at the molecular level. Moreover, adding trehalose increased the water activity and water content of β-glucosidase, leading to a more stable conformation. Trehalose replaced some water and formed a stable network of hydrogen bonds with protein and surrounding water. The glass formed by trehalose also reduced molecular movement, thus providing good protection for enzymes.
研究领域:
酶学
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生物化学
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生物物理学
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
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2026
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IF 6.7
Zheng-Zhi Zhang,Zhu-Fei Yang,Ya-Sen Wu,Zhan-Ku Li,Jing-Chong Yan,Wei-Dong Zhang,Zhi-Ping Lei,Shi-Biao Ren,Zhi-Cai Wang,Heng-Fu Shui
The unclear migration mechanism of organic sulfur during coal pyrolysis limits molecular-level understanding, hindering targeted desulfurization and clean utilization of high-sulfur coal. In this study, a "structural simplification" strategy was proposed, in which the thermal dissolution soluble fraction (TDSF) from Duizhen high-sulfur coking coal (DHSC) was employed as the research subject. This TDSF is characterized by its structural homogeneity and ash-free nature, thereby eliminating the interference caused by structural heterogeneity and ash. By combining TG-MS and ReaxFF-MD simulations, the abundant aliphatic structures in TDSF generate a strong "self-hydrogen supply" effect during the pyrolysis process. At 2800 K, the number of C-H bond cleavages in the DHSC/N 2 system is 167, whereas in the TDSF/N 2 system, it reaches as high as 258. The co-hydrogenation experiments of TDSF and DHSC with phenanthrene demonstrated that the hydrogen-donating capacity of TDSF was 1.64 times that of DHSC. The generated active hydrogen radicals selectively attack the C-S bonds in thiophene and sulfoxide, prompting a large amount of sulfur to migrate to the gas and liquid phases. The pyrolysis experiments showed that the sulfur removal rate of TSDF (37.39%) during pyrolysis was significantly higher than that of DHSC (30.08%). It was demonstrated that the desulfurization performance of DHSC can be further enhanced by the use of a hydrogen atmosphere and elevated pyrolysis temperatures. Based on these molecular-level insights, precise desulfurization strategies for high-sulfur coal pyrolysis can be formulated.
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DOI
高影响因子
MOLECULES
·
2019
·Vol. 24
·期 8
·1596
·
IF 3.06
Yi Ma,Yunhui Feng,Wanling Zeng,Huibo Luo
This study aimed to investigate the antioxidant activity and release behavior of anthocyanin (ANC) loaded within FA-g-MD wall (ANC-FA-g-MD microcapsule) in vitro. The microencapsulation of ANC was prepared by spray drying and displayed a biphasic release profile. The combination of ANC and FA-g-MD (0.0625–1 mg/mL) showed a higher antioxidant activity than that of both individuals. A possible intermolecular interaction between ANC and FA-g-MD was studied by UV-vis spectra. Intracellular reactive oxygen species (ROS), 3-(4,5-dimethyl-2-thiazolyl)-2,5-diphenyl-2-H-tetrazolium bromide (MTT) test, and protein expression of quinone oxidoreductase 1(NQO1), glutathione reductase (GSR) and γ-glutamate cysteine ligase catalytic subunit (γ-GCLC) were measured through human colon cancer cells (HT-29). After a 24-hour incubation of the HT-29, the combinations (0–60 μg/mL) exhibited a high potential to diminish the ROS level. And the distinct upregulated expressions of GCLC and NQO1 of HT-29 were detected after treatment with combinations compared to those of single ones. These results suggested that the ANC-FA-g-MD microcapsules exerts enhanced antioxidant effect with capability of the modulation of GCLC and NQO1.Keywords:antioxidant;oxidative stress;anthocyanin;HT-29
研究领域:
食品科学
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药理学
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营养学
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细胞生物学
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DOI
PubMed
高影响因子
CHEMICAL ENGINEERING JOURNAL
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2024
·
IF 13.3
Weizhi Liu,Yongqiang Guo,Zhiwei Xue,Hao Sun,Xiaofeng Lin,Chao Liu
Polyvinylidene fluoride (PVDF) membrane is a cheap and commonly used separation material, but its inherent hydrophobicity results in significant membrane contamination, which limits its engineering application and further development. The hydrophilic PVDF-g/co-NVP membrane was prepared through low-dose γ-ray irradiation and using N-vinyl-2-pyrrolidinone (NVP) as a modifier in this study. The effects of γ-ray dose and incorporating NVP additive on the microstructure, hydrophilicity, anti-fouling capability, and mechanical capacity of membranes were discussed. Molecular dynamics (MD) simulation method was used to comprehensively investigate the impact of the NVP on the physicochemical characteristics of membrane structure. Under a specific NVP load, the water contact angle of the membrane decreases from 87.92° to 52.66°. The pure water permeance reaches 362.1 L/m 2 h, and the porosity increases to 55.21 %±1.29 %, which indicates that γ-ray irradiation with NVP addition can effectively adjust the pore structure and hydrophilicity of the membrane. During anti-fouling test against bovine serum albumin (BSA), the modified membrane exhibits remarkable anti-fouling characteristics, including reduced BSA accumulation, enhanced flux recovery, lower irreversible contamination level, and extended cleaning cycle compared with the original pure PVDF membrane because of its higher hydrophilicity and positive zeta-potential value. This study elucidates the mechanism underlying γ-ray graft modification of PVDF membranes, thereby providing valuable insights into the development of efficient functional membrane materials.
研究领域:
材料科学
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环境工程
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化学工程
·
膜技术
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产品关联
DOI
高影响因子
COMBUSTION AND FLAME
·
2024
·
IF 5.8
Wenlong Dong,Run Hong,Yuhang Yang,Dongyang Wang,Bingbing Qiu,Huaqiang Chu
The soot formation of n- heptane/iso-octane doped 2,5-dimethylfuran (DMF) with different ratios was experimentally investigated through laminar diffusion flame and numerically simulated by using the pyrolysis simulations method of reactive force field molecular dynamics (ReaxFF MD). The results showed that the laminar diffusion flame height of n- heptane/iso-octane increased with increasing DMF doping ratio. At a consistent sampling height, the primary soot particle sampling numbers collected were first decreasing and then increasing, and the size of the primary soot particle was first increasing and then decreasing accompanied by the DMF doping ratio increasing. Furthermore, the transmission electron microscope (TEM) analysis provided that DMF initially inhibited and subsequently promoted the primary soot particle growth in the n- heptane/iso-octane flame. The core-shell ratio increased and then decreased with the increase of the DMF doping ratio, which indicated that the maturity of soot decreased and then increased. In n- heptane/iso-octane doped with DMF ReaxFF MD pyrolysis simulation, it was divided into three stages 0–0.5 ns (the first stage), 0.5–3 ns (the second stage), and 3–4.5 ns (the third stage). Fuel decomposed in the first stage and reacted violently in the second stage. The soot precursors continued to react, molecule size kept to increase, and the polycyclic aromatic hydrocarbons (PAHs) continued to grow. In the third stage, the carbon number of the largest molecules were slowly increasing, and the development of soot entered mature stage, where the H/C ratio was slowly decreasing. Through ReaxFF MD simulations, it was found that the maturity of soot exhibited decreasing and then increasing trend with the increase of DMF doping ratio. The graphene-like structures were mainly concentrated around the H/C ratio of 0.297 region.
研究领域:
化学工程
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燃烧科学
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材料科学
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DOI
高影响因子
REACTIVE & FUNCTIONAL POLYMERS
·
2020
·
IF 3.333
Yuetao Liu,Chengxin Song,Zhe Wang,Yupin Wang,Dan Zhu,Chuanhui Gao
It's always a challenge to crosslink different polysiloxane oligomers through a common organic reaction to obtain high performance silicone materials . This paper reported a new type of silicone rubber (VPSR) that α,ω-aminopropyl polydimethylsiloxane (A-PDMS) was reinforced with vinyl carbonate functional polyhedral oligomeric silsesquioxane (VEC-POSS) and crosslinked by primary ammonia and cyclic carbonate reaction. VEC-POSS was synthesized from γ-mercaptopropyl polyhedral oligomeric silsesquioxane (SH-POSS) and vinyl carbonate (VEC) via the common thiol-ene click reaction. The silicones with high thermal stability , hydrophobicity and good tensile properties was obtained. FTIR confirmed the crosslinked network was formed by the combination of non-covalent bond and covalent bond . The enhancement effect of VEC-POSS was systematically studied by the experimental and molecular dynamics (MD) simulation. The results revealed that the increase of VEC-POSS contents enhanced the tensile strength and the contact angle to 3.35 MPa and 122.7°, respectively. The glass transition temperature (T g ) and the number of hydrogen bonds (H-bonds) increased with the increase of VEC-POSS contents, while the mean square displacement (MSD) and the free volume fraction (FFV) decreased gradually. Moreover, compared with the experimental results, the simulated Tg was consistent with the experimental Tan δ values, which proved the rationality of the model.
研究领域:
材料科学
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高分子化学
·
计算化学
·
软物质物理
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DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2022
·
IF 6.633
Yuanhui Chong,Qiong Liu,Zeqi Wang,Liukai Zhu,Fengxin Guo,Yu Li,Tao Li,Baozeng Ren
Perphenazine has rather effective in the treatment of mental illness. In this work, the solid-liquid equilibrium data of perphenazine in eleven organic neat solvents were determined by laser dynamic method under the atmospheric pressure and temperature range of 278.15 K ∼ 318.15 K. The selected solvents were n-propanol, n-butyl alcohol, methyl acetate, ethyl acetate, n-propyl acetate, n-amyl acetate, N, N-dimethylformamide (DMF), N, N-dimethylacetamide (DMAC), acetone, 2-methoxyethanol, glycol ether, respectively. From the results, the solubility of perphenazine is all positively correlated with temperature. Separately, we have adopted the KAT-LSER model and molecular dynamics simulation to investigate the influence of solvent effects and solute-solvent interaction on solute solubility. Meanwhile, there were four activity coefficient models being used to correlate the solubility data and Average relative deviation of models are 4.13% (Margules model), 3.94% (NRTL model), 4.49% (NRTL-SAC model) and 3.06% (UNIQUAC model), respectively, all of which do not exceed 5%. It manifests that the four activity coefficient models can fit the experimental values well, in which the UNIQUAC model gives the best regression effect. Moreover, the apparent thermodynamic properties( △ sol G° , △ sol H° and △ sol S° ) of perphenazine in various solvents were calculated by Van’t Hoff equation. In accordance with the analysis and calculation of dissolution, the dissolution process is an endothermic entropy-driven process. This research can provide basic data for the crystallization process of perphenazine.
研究领域:
药学
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物理化学
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DOI
高影响因子
DESALINATION
·
2018
·
IF 6.603
Fan Zhao,Zhibo Ma,Kang Xiao,Chao Xiang,Hongjie Wang,Xia Huang,Shuai Liang
The further advance of membrane distillation (MD) is hampered due to inadequate membrane durability challenged by wetting-induced performance deterioration . The current study presents a novel approach to fabrication of superhydrophobic polyvinylidene fluoride (PVDF) membranes via construction of hierarchical textures on membrane surfaces based on a nanocasting strategy. Two types of PVDF membranes with different surface textures were prepared, separately using a stainless-steel mesh (SSM) or its negative polydimethylsiloxane (PDMS) template as a fabrication substrate. The obtained membranes were systematically characterized in terms of membrane morphology, wetting behavior, MD performance, and antifouling performance. Consequently, the PDMS-based membrane obtained a plaited surface texture, resulting in a high static contact angle of ~153° and a high sliding angle of >90°. The resultant parahydrophobic membrane surface resembled a petal surface. The SSM-based membrane obtained a wave-like pattern, resulting in a high static contact angle of ~164° and a low sliding angle of ~6.8°. The resultant superhydrophobic membrane surface resembled a lotus leave surface. Moreover, both membranes achieved higher water flux and enhanced antifouling performance with no significant compromise in salt rejection. Particularly, the SSM-based membrane achieved the highest flux and best antifouling performance, suggesting promising applications in various fields.
研究领域:
材料科学
·
膜技术
·
化学工程
·
环境工程
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产品关联
DOI
高影响因子
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