MOLECULES
·
2022
·Vol. 27
·期 3
·1057
·
IF 4.927
Kaiyun Fu,Yunzhao Guo,Wenbo Qi,Xianfu Chen,Minghui Qiu,Yiqun Fan
Ceramic membranes have the advantages of high mechanical strength and thermal stability and are promising candidates for membrane distillation. Ceramic membranes are generally designed to have a multilayer structure with different pore sizes to create a high liquid entry pressure and obtain a high permeability. However, these structural characteristics pose significant difficulties in predicting permeate flux in a ceramic membrane contactor for vacuum membrane distillation (VMD). Here, a modeling approach was developed to simulate the VMD process and verified by comparing the simulated results with the experimental data. Furthermore, correlations are proposed to simplify the calculations of permeate flux for VMD using asymmetric ceramic membranes by assuming those multilayers to be an effectively quasi-symmetric layer and by introducing a correction factor. The simulation results indicated that this simplified correlation was effective and enabled a quick estimation of the effect of membrane parameters on permeate flux.Keywords:ceramic membrane;vacuum membrane distillation;permeate flux;modeling
研究领域:
化学工程
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材料科学
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产品关联
DOI
PubMed
高影响因子
MOLECULES
·
2020
·Vol. 25
·期 6
·1448
·
IF 3.267
Xi Huang,Zhenxiong Ye,Lifeng Chen,Xujie Chen,Caocong Liu,Yuan Yin,Xinpeng Wang,Yuezhou Wei
Every year, a large quantity of vanadium-containing wastewater is discharged from industrial factories, resulting in severe environmental problems. In particular, V(V) is recognized as a potentially hazardous contaminant due to its high mobility and toxicity, and it has received considerable attention. In this study, a silica-supported primary amine resin (SiPAR) was prepared by in-situ polymerization, and the V(V) adsorption from the solution was examined. The as-prepared resin exhibited fast adsorption kinetics, and it could attain an equilibrium within 90 min for the V(V) solution concentration of 100 mg/L at an optimum pH of 4, whereas the commercial D302 resin required a treatment time of more than 3 h under the same conditions. Furthermore, the maximum adsorption capacity of the resin under optimum conditions for V(V) was calculated to be 70.57 mg/g. In addition, the kinetics and isotherm data were satisfactorily elucidated with the pseudo-second-order kinetics and Redlich–Peterson models, respectively. The silica-based resin exhibited an excellent selectivity for V(V), and the removal efficiency exceeded 97% in the presence of competitive anions at 100 mmol/L concentrations. The film mass-transfer coefficient (kf) and V(V) pore diffusivity (Dp) onto the resins were estimated by mathematical modeling. In summary, this study provided a potential adsorbent for the efficient removal of V(V) from wastewater.Keywords:pentavalent vanadium;removal;silica-supported resin;mathematical modeling
研究领域:
环境科学
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化学工程
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DOI
PubMed
高影响因子
Materials
·
2023
·Vol. 16
·期 21
·7015
·
IF 3.4
Haipei Ge,Yu Liu,Fujuan Liu
In recent years, with the rapid development of the economy and great progress in science and technology, people have become increasingly concerned about their quality of life and physical health. In order to pursue a higher life, various functional and biomimetic textiles have emerged one after another and have been sought after by people. There are many animal and plant surfaces with special wettability in nature, and their unique “micro-nano structures” and low surface energy have attracted extensive attention from researchers. Researchers have prepared various textiles with superhydrophobic features by mimicking these unique structures. This review introduces the typical organisms with superhydrophobicity in nature, using lotus, water strider, and cicada as examples, and describes their morphological features and excellent superhydrophobicity. The theoretical model, commonly used raw materials, and modification technology of superhydrophobic surfaces are analyzed. In addition, the application areas and the current study status of superhydrophobic surfaces for textiles are also summarized. Finally, the development prospects for superhydrophobic textiles based on bionic technology are discussed.Keywords:superhydrophobic surface;biomimetic textiles;lotus leaf;theoretical modeling
研究领域:
材料科学
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生物仿生学
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DOI
PubMed
高影响因子
LUMINESCENCE
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2022
·Vol. 37
·期 8
·1275-1283
·
IF 2.613
Shuyun Bi,Xu Li,Zhixin Ren,Bin Yang,Yuting Wang,Fengming Zhang,Yue Yuan,Di Shao,Rui Zhao
The binding of tiamulin with calf thymus DNA was systematically investigated using multispectroscopy and molecular modelling techniques. For DNA, once tiamulin was added, viscosity ( η ) and melting temperature ( T m ) both exhibited an uptrend. The fluorescence performance of the tiamulin–DNA complex did not change with the ionic strength changes. The binding constant ( K a ) of tiamulin for single-stranded DNA (ssDNA, 1.48 × 10 4 M −1 ) was obviously higher than that for double-stranded DNA (dsDNA, 9.51 × 10 3 M −1 ) at 291 K. The helix structure became looser and the base stack force became stronger for DNA due to the presence of tiamulin as seen from circular dichroic (CD) spectra. The intercalation binding mode of tiamulin with DNA was disclosed. Molecular modelling also revealed tiamulin inserting into the base pairs with the lowest binding free energy of −18.73 kJ mol −1 using van der Waals forces as well as hydrogen bonds.
研究领域:
生物化学
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药物化学
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分子生物学
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DOI
PubMed
高影响因子
Catalysts
·
2022
·Vol. 12
·期 10
·1086
·
IF 4.501
Byu Ri Sim,Jie Gu,Yvette Ley,Shenggan Luo,Yihan Liu,Qin Chen,Yao Nie,Yi-Lei Zhao
Candida parapsilosiscarbonyl reductases (CpRCR) have been widely used for the reductive conversion of ketone precursors and chiral alcohol products in pharmaceutical industries. The enzymatic enantioselectivity is believed to be related to the shape complementation between the cavities in the enzymes and the substitutions of the ketone substrates. In this work, we reported an unexpected enantioselectivity in the enzyme reductions of dihydrofuran-3(2H)-one (DHF) to (S)-tetrahydrofuran-3-ol (DHF-ol, enantiomeric excess: 96.4%), while dihydrothiophen-3(2H)-one substrate (DHT) was unproductive under the same experimental conditions. To rationalize the exclusiveS-configuration and the specific reactivity ofDHF, we carried out molecular dynamics simulations for the reacting complexations ofDHFwithCpRCR, andDHTwithCpRCR. Our calculations indicate thatDHFpreferentially binds to the small cavity near L119, F285, and W286, while the large cavity near theα1helix was mainly occupied by solvent water molecules. Moreover, the pre-reaction state analysis suggests that thepro-Sconformations were more abundant than thepro-R, in particular forDHF. This suggests that the non-polar interaction of substrate C4-C5 methylene contacting the hydrophobic side-chains of L119-F285-W286, and the polar interaction of funanyl oxygen exposing the solvent environment play important roles in the enantioselectivity and reactivity. The phylogenetic tree ofCpRCR homologues implies that a variety of amino acid combinations at positions 285 and 286 were available and thereby potentially useful for redesigning enantioselective reductions of 5-membered-ring heterocyclic ketones.Keywords:carbonyl reductases;enantioselectivity;heterocyclic ketone;molecular modelling
研究领域:
生物化学
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酶工程
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DOI
高影响因子
FOOD CHEMISTRY
·
2024
·
IF 8.5
Huihui Li,Zhuangwei Zhang,Jin Chen,Mengchu Sun,Hongjin Tang
This study aimed to elucidate how Cu 2+ influences the interaction between catechins and zein using multi-spectral and molecular modeling techniques. As a result, UV–vis spectra revealed characteristic changes, indicating chelation between catechins and Cu 2+ at a 1:1 M ratio. Fluorescence spectra further confirmed interaction through a static quenching mechanism between catechins/catechin-Cu 2+ complexes and zein. Catechins induced changes in the microenvironment and hydrophobicity surrounding the binding site of zein, whereas Cu 2+ had minimal impact on these aspects. CD spectra underscored catechins' role in altering zein's secondary structure conformation, alongside Cu 2+ . Various types of interactions (hydrophobic, hydrogen bonding, electrostatic, and van der Waals) contributed to the binding of catechins/catechin-Cu 2+ complexes with zein. Molecular modeling elucidated key residues and binding conformations, highlighting the significance of hydrophobic interactions and hydrogen bonding in their association. These findings not only deepen our understanding of catechin-Cu 2+ -zein interactions but also underscore their potential applications in the food industry.
研究领域:
食品科学
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生物化学
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产品关联
DOI
PubMed
高影响因子
MOLECULES
·
2024
·Vol. 29
·期 9
·2063
·
IF 4.2
Pengwei Li,Ziheng Zhao,Miaomiao Zhang,Hang Su,Ting Zhao,Weisheng Feng,Zhijuan Zhang
One-step carbonization was explored to prepare biochar using the residue of a traditional Chinese herbal medicine,Atropa belladonnaL. (ABL), as the raw material. The resulting biochar, known as ABLB4, was evaluated for its potential as a sustainable material for norfloxacin (NOR) adsorption in water. Subsequently, a comprehensive analysis of adsorption isotherms, kinetics, and thermodynamics was conducted through batch adsorption experiments. The maximum calculated NOR adsorption capacity was 252.0 mg/g at 298 K, and the spontaneous and exothermic adsorption of NOR on ABLB4 could be better suited to a pseudo-first-order kinetic model and Langmuir model. The adsorption process observed is influenced by pore diffusion, π–π interaction, electrostatic interaction, and hydrogen bonding between ABLB4 and NOR molecules. Moreover, the utilization of response surface modeling (RSM) facilitated the optimization of the removal efficiency of NOR, yielding a maximum removal rate of 97.4% at a temperature of 304.8 K, an initial concentration of 67.1 mg/L, and a pH of 7.4. Furthermore, the biochar demonstrated favorable economic advantages, with a payback of 852.5 USD/t. More importantly, even after undergoing five cycles, ABLB4 exhibited a consistently high NOR removal rate, indicating its significant potential for application in NOR adsorption.
研究领域:
环境科学
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药学
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产品关联
DOI
PubMed
高影响因子
FLUID PHASE EQUILIBRIA
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2020
·
IF 2.838
Lan Yang,Lele Chen,Tao Zhang,Dan Li,Lingzong Meng,Tianlong Deng,Yafei Guo
The solubilities and the refractive indices in the ternary system LiBO 2 −Li 2 B 4 O 7 −H 2 O at 298.15 K and 323.15 K were determined with the isothermal dissolution method. The phase diagrams and refractive index diagrams were drawn with the experimental values. The phase diagrams at 298.15 K and 323.15 K consist of one invariant point, two univariant curves and two crystallization regions corresponding to Li 2 B 4 O 7 ·3H 2 O, LiBO 2 ·8H 2 O (at 298.15 K) and LiBO 2 ·2H 2 O (at 323.15 K). Based on the Pitzer model, the mixing ion-interaction parameters ( θ B ( O H ) 4 − , B 4 O 5 ( OH ) 4 2 − and Ψ L i + , B ( O H ) 4 − , B 4 O 5 ( O H ) 4 2 − ) at 298.15 K and 323.15 K were fitted with the solubility data. A comparison shows that the calculated solubilities in the ternary system at 298.15 and 323.15 K agree well with the experimental data. The phase diagram and Pitzer model for the ternary system were then used to conduct isothermal evaporation simulation. Different salt will be obtained if the original solution point in different unsaturated regions.
研究领域:
化学
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材料科学
·
物理化学
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2024
·
IF 2
Yueheng Wang,Ziyu Zhuang,Yanfei Fan,Dandan Gao,Dongdong Li
Ammonium ion is of the same charge as alkali ions and with similar ionic radius as potassium, rubidium, and cesium ions. Solid solutions are very common between ammonium and alkali salts, which is of great interest for understanding the geology, soil, and environment fate of these elements. In this study, the solid–aqueous equilibrium in the NH4Cl + RbCl + H2O and NH4Cl + CsCl + H2O systems was determined at 298.15 K. For each system, two incontinuous solid solutions, i.e. (NH4,Rb)Cl(α) and (Rb,NH4)Cl(β), or (Cs,NH4)Cl(α) and (NH4,Cs)Cl(β), presented, and their composition and structure were studied using Schreinemakers’ wet residues analysis, XRD, and Raman characterization. The equilibrium between these solid solutions and aqueous solutions were well modeled using an integrated solution equilibrium calculator program, in which a Pitzer-Simonson-Clegg model and a subregular model were implemented for describing the nonideality of aqueous phase and solid solution. According to the experimental and thermodynamic modeling results, NH4Cl can dissolve RbCl and CsCl in the solid state (NH4,Rb)Cl(α) or (NH4,Cs)Cl(β) with limited solid solubilities of 0.18 or 0.051 in mole fraction, respectively. RbCl or CsCl can also dissolve NH4Cl in the solid state (Rb,NH4)Cl(β) or (Cs,NH4)Cl(α) with limited solid solubilities of 0.37 and 0.095 in mole fraction, respectively.
研究领域:
化学
·
环境科学
·
地质学
✓ 已验证
产品关联
DOI
高影响因子
FOOD RESEARCH INTERNATIONAL
·
2025
·
IF 8
Weiwei Wu,Zhiqiang Zheng,Zhihui Wang,Biyun He,Siqing Du,Wen Zeng,Weijiang Sun
White Peony Tea (WPT) is valued for its unique flavor and pleasant sensory effects. However, the specific aroma compounds in WPT contributing to this pleasant sensation and the underlying mechanisms remain unclear. This study integrates GC–MS, computational modeling, and sensory evaluation to systematically explore the key pleasant aroma compounds in WPT and their potential mechanisms. Seven key components were identified as eliciting the pleasant sensation of WPT, including cedrol and β -ionone. These compounds activate human pleasure receptors, influencing neurological pathways to enhance sensory pleasure. Molecular simulations validated the stability of the interactions between the aroma compounds and their targets, specifically cedrol–CHRM4, cedrol–ADORA1, β -ionone–ADORA2A, and cedrol–MAOB. Sensory evaluation revealed pleasantness scores for these aroma compounds between 2.60 and 6.80, supporting the positive effects on sensory experience. This research provides scientific insight into the relationship between tea aroma and sensory pleasure, providing a foundation for the development of tea products.
研究领域:
食品科学
·
神经生物学
·
计算化学
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产品关联
DOI
PubMed
高影响因子
Bioactive Materials
·
2020
·
IF 8.724
Yu-Qing Zhao,Ji-Hao Yang,Xiaokang Ding,Xuejia Ding,Shun Duan,Fu-Jian Xu
Fused deposition modelling (FDM) is a commonly used 3D printing technology. The development of FDM materials was essential for the product quality of FDM. In this work, a series of polycaprolactone (PCL)-based composites for low-temperature FDM were developed. By melt blending technique, different ratios of starch were added into PCL to improve the performances of FDM, and the printability, tensile strength , rheological properties, crystallization behaviors and biological performances of the composites were studied. The PCL/starch composite had the best performance in FDM process with the starch ratio of 9 ph at 80–90 °C. The melting strength and solidification rate of PCL/starch composites were improved. The starch also increased the crystallization temperature, degree of crystallinity and crystallization rate of PCL/starch composites, while had no negative effects on the tensile strength of PCL. Due to the low printing temperature, various kinds of bioactive components were added into PCL/starch composites for preparation of antibacterial and biocompatible materials for FDM. The present work provides a new method to develop novel low-temperature FDM materials with various functions.
研究领域:
材料科学
·
生物医学工程
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产品关联
DOI
PubMed
高影响因子
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
·
2017
·
IF 2.536
Hongmei Zhang,Shixin Sun,Yanqing Wang,Jian Cao
The objective of this research was to study the interactions of sucralose with whey protein isolate (WPI) by using the three-dimensional fluorescence spectroscopy, circular dichroism spectroscopy and molecular modeling. The results showed that the peptide strands structure of WPI had been changed by sucralose . Sucralose binding induced the secondary structural changes and increased content of aperiodic structure of WPI. Sucralose decreased the thermal stability of WPI and acted as a structure destabilizer during the thermal unfolding process of protein. In addition, the existence of sucralose decreased the reversibility of the unfolding of WPI. Nonetheless, sucralose–WPI complex was less stable than protein alone. The molecular modeling result showed that van der Waals and hydrogen bonding interactions contribute to the complexation free binding energy. There are more than one possible binding sites of WPI with sucralose by surface binding mode.
研究领域:
食品科学
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生物化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）