EUROPEAN POLYMER JOURNAL
·
2023
·
IF 6
Rui Yuan,Li Gao,Jiyuan Liu,Chang Tu,Rui Tan,Shiai Xu
In this work, the citrate plasticizers with different alkyl chain lengths, tributyl citrate (TBC), trihexyl citrate (THC), trioctyl citrate (TOC) and tridecyl citrate (TDC) were synthesized by esterification reaction. The effects of hydrophobic alkyl chains on plasticization properties of citrate were studied by using a combination of characterization techniques and molecular dynamics (MD) simulation. Tensile tests showed that the elasticity of citrate/PVC was basically negatively correlated with the length of citrate hydrophobic alkyl chain, while its strength was positively correlated. The citrate plasticizer migration stability test indicated that in deionized water and 50 % (v/v) ethanol solution, the mobility of TBC was the highest and that of TOC was the lowest. The MD simulation results found that the interaction between PVC and citrate mainly included hydrogen bonding (OH-Cl), van der Waal force (COO-Cl), and the mutual winding between the alkyl chain of citrate and the PVC chain. Among them, TBC, THC and TOC can be spontaneously dispersed in PVC resins, but TDC cannot, because its long hydrophobic alkyl chains make TDC more inclined to self-polymerize and form large hydrophobic aggregation zones. However, in the suitable range (number of carbon atoms ≤ 8), longer alkyl chains can be effective in improving the stability of citrate in resins. Thus, for citrates, alkyl chains of 8 carbons perform better. Our research is helpful to understand the effect of molecular structure on the plasticizer of citrate and propose an optimized citrate structure with higher performance.
研究领域:
材料科学
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化学工程
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DOI
高影响因子
RSC Advances
·
2017
·Vol. 7
·期 7
·3760-3767
·
IF 3.108
Lianbao Ye,Jie Wu,Weiqiang Chen,Yu Feng,Zhibing Shen
Germacrone is a major activity component found in Curcuma zedoaria oil product, which is extracted from Curcuma zedoaria. In the present study, novel germacrone derivatives were first designed based on the theories of bioalkylating agents, synthesized, and then investigated for their inhibition effects on Bel-7402, HepG2, A549, and HeLa cells. Moreover, the study also evaluated the inhibition of these derivatives on c-Met kinase, which is expressed in a number of cancers. The results indicated that most of the compounds showed a stronger inhibitory effect on cancer cells and c-Met kinase than germacrone. Besides these findings, molecular docking studies were also carried out to analyze the results and explain the molecular mechanism of activities to c-Met kinase. Molecular dynamics simulations have been carried out for the further evaluation of binding stabilities between the compounds and their receptors.
研究领域:
药理学
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肿瘤学
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计算生物学
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DOI
高影响因子
ENVIRONMENTAL POLLUTION
·
2026
·
IF 7.2
Bianxia Li,Hongjuan Zhu,Huiting Song,Huanan Li,Wanli Cheng,Jiashu Liu,Zhengbing Jiang
Laccase–mediator systems (LMS) can be used to degrade antibiotics due to their electron–transfer mechanism. However, the impact of mediators on conformational changes in laccase structure remains unclear. In this study, we aimed to elucidate the mechanisms underlying the degradation of tetracycline and sulfamethoxazole in the presence of different mediators using molecular dynamics simulations. The presence of mediators influences the partial conformation and compactness of laccase. Among the selected mediators, caffeic acid (CA) induced a β–sheet to loop transition within the active binding pocket of laccase, and enhanced the binding stability of laccase–antibiotic complexes. Residue–level energy decomposition revealed that CA shifted the binding model from electrostatic to hydrophobic interactions in the laccase–tetracycline system, whereas it enhanced π–π stacking and hydrophobic effects in the laccase–sulfamethoxazole system. In vitro degradation experiments confirmed that LMS CA could degrade > 90% of tetracycline and sulfamethoxazole. When degrading mixed antibiotics, the removal reached 88.17% for tetracycline in 3 h and 98.71% for sulfamethoxazole in 1 h. Protocatechuic acid, a structural analog of CA, exhibited the same effect as CA in promoting antibiotic degradation. Specifically, tetracycline degradation reached 95.10% at 2 h, and sulfamethoxazole degradation reached 94.89% at 1 h. The degradation pathways were elucidated via LC–MS. Toxicological assays confirmed a significant reduction in the toxicity of antibiotics. Mixed sulfamethoxazole and tetracycline could be degraded by LMS CA in simulated contaminated freshwater. Overall, elucidating the mechanism via in silico study benefits LMS design and highly efficient removal of antibiotics.
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PubMed
高影响因子
Foods
·
2025
·Vol. 14
·期 15
·2729
·
IF 5.1
Youwei Yu,Tian Li,Shengwang Li,Silong Jia,Xinyu Yang,Yaxuan Cui,Hui Ma,Shuaishuai Yan,Shaoying Zhang
To improve the postharvest preservation of cherry tomatoes and combat pathogenic, both bacterial and fungal contamination (particularlyAlternaria alternata), a novel biodegradable coating was developed based on a water-in-water (W/W) Pickering emulsion system. The emulsion was stabilized byL. plantarum(Lactobacillus plantarum), with maltodextrin (MD) as the dispersed phase and hydroxypropyl methylcellulose (HPMC) as the continuous phase. Characterization of emulsions at varying concentrations revealed that the optimized W/W-PL^8 film exhibited superior stability, smooth morphology, and low water vapor permeability (WVP = 220.437 g/(m2·24 h)), making it a promising candidate for fruit and vegetable preservation. Furthermore, the coating demonstrated strong antioxidant activity, with scavenging rates of 58.99% (ABTS) and 94.23% (DPPH), along with potent antimicrobial effects, showing inhibition rates of 12.8% againstEscherichia coliand 23.7% againstStaphylococcus aureus. Applied to cherry tomatoes, the W/W-PL^8 coating significantly reduced respiration rates, minimized decay incidence, and maintained nutritional quality during storage. Remarkably, the coating successfully controlledAlternaria alternatacontamination, enhancing the storage duration of cherry tomatoes. These findings highlight the potential of W/W-PL^8 as an eco-friendly and functional packaging material for fresh produce preservation.
研究领域:
食品科学
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生物技术
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采后技术
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微生物学
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材料科学
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农业工程
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DOI
PubMed
高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
·
2024
·
IF 8.1
Song Zhang,Qicheng Feng,Shuming Wen,Yongjun Xian,Jian Liu,Guanyu Liang
The pivotal roles of Cu and Mo in industrial applications accentuate the importance of effectively separating and recovering chalcopyrite and molybdenite. They commonly exist together in natural environments, necessitating their segregation prior to engaging in smelting processes. The separation is mainly accomplished through flotation. The inadequate comprehension of the mechanisms of thiol depressants, commonly used in the separation of chalcopyrite and molybdenite, poses challenges to both resource recovery and the development of depressants. Based on the bulk flotation practice of copper-molybdenum sulfide minerals, this study investigated the separation effect and mechanism of sodium thioglycolate (STG) on xanthate-treated chalcopyrite and molybdenite. Flotation and contact angle tests validate that STG enhances the hydrophilicity of chalcopyrite surfaces, leading to an 83.79% flotation separation efficiency for molybdenite. Various methodologies were employed to explore the mechanism of the depressant, encompassing open-circuit potential measurements, electrochemical impedance spectroscopy, X-ray photoelectron spectroscopy, infrared and ultraviolet spectroscopy, time-of-flight secondary ion mass spectrometry, classical molecular dynamics and ab initio molecular dynamics simulations. The stable adsorption layer of STG is established by the interaction of thiol groups from STG with Cu and Fe sites on the chalcopyrite surface, resulting in the formation of Cu(I)-S and Fe(III)-S structures. The adsorption density of STG layer on the chalcopyrite surface is four times greater than that on molybdenite. Additionally, following the adsorption of STG, the previously adsorbed xanthate chalcopyrite surface is desorbed with an efficiency of 65.88%. These findings contribute to the elucidation of the mechanistic understanding of thiol-containing depressants in the flotation separation process of copper-molybdenum sulfide minerals and establish a basis for the prospective advancement of mineral processing reagents.
研究领域:
矿物加工工程
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材料科学与工程
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DOI
高影响因子
ACS Applied Materials & Interfaces
·
2024
·
IF 8.3
Qi Gao,Bo Wang,Japan Trivedi,Xingguang Xu,Shuai Liu
CO2-responsive foam (CRF) is a highly promising candidate for CO2-enhanced oil recovery (CO2-EOR) because it displays higher stability than the surfactant-stabilized foam owing to the formation of robust wormlike micelles (WLMs) upon exposure to CO2. In this work, the nanoparticle-enhanced CO2-responsive foam (NECRF) was properly prepared using lauryl ether sulfate sodium (LES)/diethylenetriamine/nano-SiO2, and its interfacial properties and EOR potential were experimentally and numerically assessed, aiming to explore the feasibility and effectiveness of NECRF as a novel CO2-EOR technique. It was found that the interfacial expansion elastic modulus increased 6-fold after CO2 stimulation. The modulus continued to increase with the introduction of nano-SiO2 owing to the pronounced synergistic effect of WLMs and nanoparticles. In addition to increasing the viscosity of the foaming liquid, WLMs and nano-SiO2 enhanced the shearing resistance of the NECRF as well. Calculations demonstrated that both the coarsening rate and the size distribution uniformity coefficient of NECRF were markedly lower than that of the LES foam, which subsequently inhibited NECRF decay and greatly improved its dynamic stability. Besides, molecular dynamics simulation revealed that adding inorganic salts to NECRF could notably enhance the foaming performance due to the intensified hydration of surfactant head groups and reduced binding energy of neighboring molecules. Nuclear magnetic resonance-assisted core flooding experiments validated the exceptional capacity of NECRF to sweep the low-permeability region and improve the conformance profile. Overall, these findings may provide valuable insights into the development and application of novel materials and strategies for the CO2-EOR.
研究领域:
石油工程
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材料科学
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化学工程
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DOI
PubMed
高影响因子
Membranes
·
2023
·Vol. 13
·期 1
·61
·
IF 4.2
Olga Yu. Selyutina,Anna V. Mastova,Nikolay E. Polyakov
Anthracycline antibiotics, e.g., doxorubicin, daunomycin, and other anthraquinones, are an important family of antitumor agents widely used in chemotherapy, which is currently the principal method for treating many malignancies. Thus, development of improved antitumor drugs with enhanced efficacy remains a high priority. Interaction of anthraquinone-based anticancer drugs with cell membranes attracts significant attention due to its importance in the eventual overcoming of multidrug resistance (MDR). The use of drugs able to accumulate in the cell membrane is one of the possible ways of overcoming MDR. In the present work, the aspects of interaction of anthraquinone 2-phenyl-4-(butylamino)naphtho[2,3-h]quinoline-7,12-dione) (Q1) with a model membrane were studied by means of NMR and molecular dynamics simulations. A fundamental shortcoming of anthracycline antibiotics is their high cardiotoxicity caused by reactive oxygen species (ROS). The important feature of Q1 is its ability to chelate transition metal ions responsible for ROS generation in vivo. In the present study, we have shown that Q1 and its chelating complexes penetrated into the lipid membrane and were located in the hydrophobic part of the bilayer near the bilayer surface. The chelate complex formation of Q1 with metal ions increased its penetration ability. In addition, it was found that the interaction of Q1 with lipid molecules could influence lipid mobility in the bilayer. The obtained results have an impact on the understanding of molecular mechanisms of Q1 biological activity.Keywords:anthraquinones;NMR;molecular dynamics;lipid membranes
研究领域:
药理学
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生物物理学
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DOI
PubMed
高影响因子
ENERGY
·
2023
·
IF 9
Wei Yu,Chao Liu,Luxi Tan,Qibin Li,Liyong Xin,Shukun Wang
The thermal stability and decomposition mechanism of octamethyltrisiloxane (MDM) were studied using a combination of experimental, ReaxFF simulation, and DFT calculation techniques. After heating MDM for 24 h at 250 °C and 1 MPa, the signature product CH 4 was detected, along with liquid products such as hexamethyldisiloxane (MM) and decamethyltetrasiloxane (MD 2 M). The decomposition rate of MDM remained relatively constant in the temperature range of 250 °C–320 °C but exhibited a sharp increase at 350 °C. Higher pressure was found to promote MDM polymerization. The oxygen (O) atoms displayed a large negative electrostatic potential , while the hydrogen (H) and silicon (Si) atoms exhibited a large positive potential. The electrostatic interaction facilitated the rearrangement reactions, with O and carbon (C) atoms being the most reactive for electrophilic and free radical reactions. The thermal decomposition of MDM initiated with the cleavage of Si–C bonds. Hydrogen extraction reactions between methyl radicals and MDM, as well as Si–O bond rearrangement reactions of demethylated radicals with MDM, further promoted MDM decomposition and the formation of CH 4 and siloxane oligomers . These findings are significant for the safe application of MDM as a working fluid in ORC system.
研究领域:
化学工程
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材料科学
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计算化学
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DOI
高影响因子
FOOD CHEMISTRY
·
2023
·
IF 8.8
Ying Liu,Wenjuan Qu,Yuxuan Liu,Jamila A Tuly,Haile Ma
Food quality is greatly impacted by traditional heat methods for polygalacturonase (PG) inactivation; therefore, it's imperative to develop a novel infrared (IR) inactivation approach and identify its mechanism. Utilizing molecular dynamics (MD) simulation, this study verified the PG's activity, structure, active sites, and substrate channel under the single thermal and non-thermal effects of IR. PG activity was significantly reduced by IR, and structure was unfolded by increasing random coils (65.62 %) and decreasing β-sheets (29.11 %). MD data indicated that the relative locations of PG's active sites were altered by both IR effects, and the enzyme-substrate channel was shortened (10.53 % at 18 μm and 15.79 % at 80 °C). The thermal effect of IR on the inactivation of PG was significantly more pronounced than its non-thermal effect. This study unveiled the mechanism by which the infrared disrupted PG's activity, active sites, and substrate channels; thus, it expanded the infrared technique's efficacy in enzyme control.
研究领域:
食品科学
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生物物理学
·
化学工程
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DOI
PubMed
高影响因子
Asia-Pacific Journal of Chemical Engineering
·
2024
·
IF 1.4
Jiajia Zhang,Xueni Sun,Hui Shao
The lowered dispersibility of carboxylic acid polymers in the seawater system with high salt content results in reduced scale inhibition efficiency. To solve this problem, a series of carboxylic acid polymers containing ether groups were prepared by free radical polymerization using α-allyl glycerol ether (AG) and vinyl monomers containing different numbers of carboxylic acid groups (acrylic acid [AA], maleic acid [MA], itaconic acid [IA], and aconitic acid [ANA]) as raw materials, and their scale inhibition properties in artificial seawater were studied. The static test results demonstrate that IA-AG outperforms the other three polymers containing ether carboxylic acid in terms of scale inhibition performance, with CaCO 3 and CaSO 4 having scale inhibition rates of 95.16% and 98.73%, respectively. Furthermore, molecular dynamics (MD) simulation was employed to investigate the mechanism of scale inhibition by simulating the interaction between ether carboxylic acid polymers and the crystal surface. The results show that the order of binding energy between polymers and crystal faces is IA-AG > ANA-AG > MA-AG > AA-AG. The simulation results are in agreement with the experimental phenomena. The polymers can overcome their own deformation and adsorb on the crystal surfaces, thus inhibiting the growth of scale.
研究领域:
化学工程
·
材料科学
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DOI
高影响因子
APPLIED SURFACE SCIENCE
·
2024
·
IF 6.3
Zhihao Shen,Qicheng Feng,Shuming Wen,Han Wang
Novel eco-friendly organic depressants with high selectivity are attracting ever-growing interests. The selective inhibition effect of pyrogallic acid (PA) on galena in chalcopyrite flotation was investigated in this study. Flotation trials showed that PA markedly depressed galena with only a small effect on chalcopyrite, which contributed to the separation of chalcopyrite and galena by flotation after adding a low dosage of PA. Surface hydrophobicity tests suggested that PA strongly adsorbed on galena but not on chalcopyrite, which attenuated the adsorption activity of collector on galena, thus rendering galena highly hydrophilic. Conversely, chalcopyrite still retained favorable floatability. These findings were corroborated by the results obtained from infrared and surface adsorption measurements. Results of time-of-flight secondary ion mass spectrometry and X-ray photoelectron spectroscopy measurements also validated the strong adsorption of PA on galena. This behavior promoted the generation of other hydrophilic species on galena. In addition, molecular dynamic simulations demonstrated that PA tended to adsorb on galena, and water molecules accumulated on galena following PA adsorption, which would decrease the floatability of galena.
研究领域:
矿物加工工程
·
计算化学
·
环境科学
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DOI
高影响因子
DESALINATION
·
2021
·
IF 9.501
Jiaojiao Zhang,Dong Wang,Yue Chen,Baoyu Gao,Zhining Wang
Membrane fouling is a major challenge for membrane-based wastewater treatment . In this study, we investigated the integrated forward osmosis-membrane distillation (FO-MD) process for landfill leachate treatment . However, severe scaling induced by the formation of calcium sulfate happened at the FO membrane selective layer. Herein, an organic phosphonic acid scale inhibitor , hexamethylene diamine tetra (methylene phosphonic acid) (HDTMPA), was added in draw solution (DS) to control the scaling behavior. HDTMPA chelated with Ca 2+ to prevented the nucleation and growth of gypsum scale crystals and alleviated membrane scaling. For FO membrane cleaning, the water flux recovery rate was greater than 90% after three scaling-cleaning cycles owing to the formation of deformed crystals and loose scaling layer via addition of HDTMPA. The mechanism of scaling with the existence of HDTMPA were further explored. In addition, we conducted long-term FO-MD experiment using NaCl DS with HDTMPA. The efficiency of the integrated system was much superior to that of the FO alone system with an extreme high contaminant rejection of 99%. HDTMPA not only alleviated FO scaling, but also prevented wetting of the MD membrane, and then promoted the efficiency and operation stability of the integrated FO-MD system.
研究领域:
环境工程
·
废水处理
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DOI
高影响因子
危险品化学品经营许可证（带存储）