RSC Advances
·
2017
·Vol. 7
·期 36
·22485-22491
·
IF 3.108
Hailiang Zhao,Shanshan Tang,Qun Zhang,Lin Du
The weak intermolecular interaction between 2,2,2-trifluoroethanol (TFE) and 3-chloro-2-methyl-1-propene (CMP) has been investigated by gas phase FTIR spectroscopy and DFT calculations. CMP offers two hydrogen bond docking sites to the hydrogen bond donor: the chlorine atom (O–H⋯Cl) and the CC π electron system (O–H⋯π). DFT calculations suggest that MeOH approaches CMP in five different orientations. The structural, energetic, and spectroscopic parameters of the most stable structures in each orientation were studied, and their binding energies range from −25.5 to −19.5 kJ mol−1. The docking to the π system is at least 1 kJ mol−1 more favored than the docking to the chlorine atom. The equilibrium constant for complexation (2.3 × 10−2) was determined from the experimental and calculated intensity of the OH-stretching transition. The Gibbs free energy of formation was found to be 9.3 kJ mol−1. The nature of the non-covalent interaction was analyzed with the atoms in molecules (AIM) method.
研究领域:
物理化学
·
结构化学
·
分子光谱学
·
量子化学计算
·
分子间相互作用
✓ 已验证
DOI
高影响因子
JOURNAL OF ALLOYS AND COMPOUNDS
·
2023
·
IF 6.2
Sujuan Wang,Qing Luo,Xiaohua Luo,Shengcan Ma,Changcai Chen,Fei Gao,Bodong Lv,Rui Zhong,Weijun Ren,Zhenchen Zhong
The effects of Si and Cu doping on crystal structures, magnetism , and the magnetocaloric effect of EuAl 4 have been investigated. EuAl 4 , EuAl 3.35 Si 0.65 , and EuAl 3.82 Cu 0.18 single crystals grown by the Al flux method are isotypic and crystallize in BaAl 4 -type structure with space group I 4 /mmm . Compared to the pristine compound EuAl 4 , the lattice parameter a keeps almost unchanged and c decreases obviously by Si doping, while a decreases and c increases upon Cu-substitution. These irregular changes in the lattice parameters may contribute to the electronegativity difference between Si and Cu. Cu and Si doping enhances the ferromagnetic interaction, and the direction of easy magnetization changes from the ab plane to the c axis upon the Cu-substitution. Multiple-step metamagnetic transitions are still observed in EuAl 3.35 Si 0.65 as applying the magnetic field along the c axis, while EuAl 3.82 Cu 0.18 shows ferromagnetic behavior along the ab plane and c axis. As a consequence, the low-field magnetocaloric effect is significantly enhanced. The maximum magnetic entropy change under a field change of 20 kOe increases from − 8.4 J/kg K for EuAl 4 to − 12.9 J/kg K for EuAl 3.35 Si 0.65 and − 15.9 J/kg K for EuAl 3.82 Cu 0.18 . The corresponding values of refrigerating capacity are 67, 140, and 147 J/kg, respectively. The remarkable magnetocaloric performances suggest that the Cu-doped EuAl 4 compound is an excellent candidate material for low-temperature magnetic refrigeration.
研究领域:
凝聚态物理
·
材料科学
·
磁学
·
低温物理
·
功能材料
✓ 已验证
DOI
高影响因子
MACROMOLECULAR MATERIALS AND ENGINEERING
·
2019
·Vol. 304
·期 4
·1800689
·
IF 3.038
Jie Mei,Weifeng Liu,Jinhao Huang,Xueqing Qiu
It is still a great challenge to prepare lignin/polyolefin composites with good strength and toughness. Inspired by the energy sacrificial mechanism from biomaterials, dynamic hydrogen bonds (H-bonds) are incorporated into the lignin/ethylene-propylene-diene monomer (EPDM) composite system to improve the interfacial interactions between lignin and EPDM. Such H-bonding interactions are demonstrated to be able to simultaneously improve the modulus, strength, and toughness of lignin/EPDM composites without sacrificing the extensibility. This work provides a facile method for the high-valued utilization of lignin in the preparation of high-performance elastomer composites using bio-renewable resources as reinforcing agent.
研究领域:
高分子材料
·
复合材料科学
·
生物基聚合物
·
功能材料
·
可持续材料
✓ 已验证
DOI
高影响因子
JOURNAL OF LUMINESCENCE
·
2013
·
IF 2.144
Ruiyong Wang,Xiaohui Kang,Ruiqiang Wang,Rui Wang,Huanjing Dou,Jing Wu,Chuanjun Song,Junbiao Chang
The interactions between trypsin and caffeine/theophylline were investigated by fluorescence spectroscopy , UV–visible absorption spectroscopy , resonance light scattering and synchronous fluorescence spectroscopy under mimic physiological conditions . The results revealed that the fluorescence quenching of trypsin by caffeine and theophylline was the result of the formed complex of caffeine–trypsin and theophylline–trypsin. The binding constants and thermodynamic parameters at three different temperatures were obtained. The hydrophobic interaction was the predominant intermolecular forces to stabilize the complex. Results showed that caffeine was the stronger quencher and bound to trypsin with higher affinity than theophylline .
研究领域:
生物化学
·
分子药理学
·
药物代谢
·
蛋白质-配体相互作用
·
光谱学
✓ 已验证
DOI
高影响因子
ENVIRONMENTAL GEOCHEMISTRY AND HEALTH
·
2022
·Vol. 44
·期 11
·4191-4200
·
IF 4.898
Kamran Muhammad Aqeel,Bibi Sadia,Chen Baoliang,Jiang Jun,Xu Ren-Kou
The consortium of minerals and organic matter notably alters and affects minerals' surface characteristics and nutrients providence. Organic matter such as biochar can modify the availability status of macronutrients like phosphorus (P). Despite some investigation, the adsorption/desorption of P with pure iron (hydr)oxides and the probable mechanisms involved are still unknown. In the present study, the goethite/hematite or goethite–biochar/hematite–biochar complexes were prepared, and a batch experiment with different P concentrations, time spell, pH, and ionic strength is performed to evaluate the sorption characteristics of P. The results of our study suggest that the P adsorption on mineral surface decreased with the increasing pH. Furthermore, the coexistence of biochar and minerals significantly inhibits P adsorption on the minerals surface. The results of Languimner and Freundlich's equations signify that the biochar–minerals complexes have heterogeneous adsorption sites and the presence of biochar reduces P adsorption on minerals surface. Among four biochars including peanut straw biochar (PC (B1)), rice straw biochar (RC (B2)), canola straw biochar (CC (B3)), and soybean straw biochar (SC (B4)), PC was more effective than other biochars to inhibit P adsorption on minerals surfaces. Graphical abstract
研究领域:
土壤化学
·
环境地球化学
·
农业环境科学
·
生物地球化学
·
固相界面过程
✓ 已验证
DOI
高影响因子
Small
·
2024
·Vol. 20
·期 26
·2310387
·
IF 13
Wei Luo,Yanli Yu,Yucheng Wu,Wenbin Wang,Yimin Jiang,Wei Shen,Rongxing He,Wei Su,Ming Li
Rational design of heterostructure catalysts through phase engineering strategy plays a critical role in heightening the electrocatalytic performance of catalysts. Herein, a novel amorphous/crystalline (a/c) heterostructure (a-CoS/Ni 3 S 2 ) is manufactured by a facile hydrothermal sulfurization method. Strikingly, the interface coupling between amorphous phase (a-CoS) and crystalline phase (Ni 3 S 2 ) in a-CoS/Ni 3 S 2 is much stronger than that between crystalline phase (c-CoS) and crystalline phase (Ni 3 S 2 ) in crystalline/crystalline (c/c) heterostructure (c-CoS/Ni 3 S 2 ) as control sample, which makes the meta-stable amorphous structure more stable. Meanwhile, a-CoS/Ni 3 S 2 has more S vacancies (S v ) than c-CoS/Ni 3 S 2 because of the presence of an amorphous phase. Eventually, for the oxygen evolution reaction (OER), the a-CoS/Ni 3 S 2 exhibits a significantly lower overpotential of 192 mV at 10 mA cm −2 compared to the c-CoS/Ni 3 S 2 (242 mV). An exceptionally low cell voltage of 1.51 V is required to achieve a current density of 50 mA cm −2 for overall water splitting in the assembled cell (a-CoS/Ni 3 S 2 || Pt/C). Theoretical calculations reveal that more charges transfer from a-CoS to Ni 3 S 2 in a-CoS/Ni 3 S 2 than in c-CoS/Ni 3 S 2 , which promotes the enhancement of OER activity. This work will bring into play a fabrication strategy of a/c catalysts and the understanding of the catalytic mechanism of a/c heterostructures.
研究领域:
材料科学
·
电化学
·
催化化学
·
纳米材料
·
能源材料
✓ 已验证
DOI
高影响因子
POLYMERS FOR ADVANCED TECHNOLOGIES
·
2017
·Vol. 29
·期 1
·463-469
·
IF 1.907
Xiaoxia Jian,Yiwen Hu,Weiliang Zhou,Leqin Xiao
Tough and transparent polyurethane networks with self-healing capability at mild temperature conditions were successfully prepared in a 1-pot procedure. The self-healing ability of synthesized polyurethane comes from the covalent disulfide metathesis and non-covalent H-bonding. The mechanical testing indicates that disulfide metathesis reforms the covalent bonds on a longer time scale, while H-bonding gives rise to a healing efficiency of around 46% in the early healing processing. The compromise between mechanical performance and healing capability is reached by tailoring the concentration of disulfide. The tensile strength of the sample with 100% self-heal efficiency can get to 5.01 MPa, which can be explained by higher mobility of polymer chain under ambient temperature from creep testing.
研究领域:
高分子材料科学
·
功能材料
·
软物质物理
·
化学工程
·
纳米复合材料
✓ 已验证
DOI
高影响因子
CARBOHYDRATE POLYMERS
·
2018
·
IF 5.158
Xin Zheng,Fang Huang,Lihui Chen,Liulian Huang,Shilin Cao,Xiaojuan Ma
Three ionic liquids (ILs) with increasing dissolution power, 1-butyl-3-methylimidazolium chloride ([Bmim][Cl]), 1-allyl-3-methylimidazolium chloride ([Amim][Cl]), and 1-ethyl-3-methylimidazolium acetate ([Emim][Ac]), were selected for cellulose dissolution and film preparation through regeneration. The physical properties of the films were investigated, and the correlation between the IL used and the film properties was evaluated. The results indicated that the superior cellulose dissolution system, [Emim][Ac], had the most difficult regeneration process (i.e., more time was required for gel formation), followed by [Amim][Cl], and [Bmim][Cl]. On the other hand, the film produced from [Amim][Cl] had the highest crystallinity, transparency, and tensile strength, followed by the films produced from [Bmim][Cl] and [Emim][Ac]. It was inferred that stronger and more ordered molecular arrangements and inter-molecular interactions preferentially occurred during cellulose regeneration from [Amim][Cl] than during cellulose regeneration from [Bmim][Cl] and [Emim][Ac].
研究领域:
高分子科学
·
材料化学
·
纤维素化学
·
绿色溶剂
·
薄膜材料
✓ 已验证
DOI
高影响因子
JOURNAL OF POWER SOURCES
·
2021
·
IF 9.127
Rui Xuan,Jinhui Li,Dongxu Huang,Tao Wang,Bo Zhang,Fangfang Niu,Guoping Zhang,Rong Sun,Ching-Ping Wong
With the continuous development of flexible electronic devices, the corresponding demands for electrochemical storage devices with flexibility and self-healing properties have been raised. However, the current supercapacitors still have great limitations in mechanical and self-healing performance. Herein, flexible and self-healing poly (2-acrylamido-2-methyl-1-propanesulfonic acid) (PAMPSA)/polyvinylimidazole (PVI)/LiCl polyelectrolyte is easily fabricated by a one-step copolymerization . The combined effect of electrostatic interaction and hydrogen bonding significantly enhances the mechanical and self-repairing ability of polyelectrolytes, showing excellent stretchability of 1137%, fracture stress of 154.57 kPa, and high healing efficiency of 91% at room temperature for 24 h. Besides, flexible electrode is prepared by adsorbing poly 3,4-ethylenedioxythiophene/polystyrene sulfonate on a polyurethane sponge. After assembly with a polyelectrolyte, the as-prepared supercapacitor proves excellent electrochemical performance. The area capacitance is 106 mF cm −2 at 50 mV s −1 and excellent cycle stability (97% capacity retention rate after 2000 cycles). In addition, the completely cut off supercapacitor can be successfully restored to 90% of the original capacitance, and still maintain a capacitance retention rate of up to 98% after 1000 cycles. This work provides a possible solution for designing low-cost intelligent and durable electrochemical storage device for smart clothing or electronic skin.
研究领域:
材料科学
·
高分子化学
·
电化学
·
柔性电子学
·
能源存储
✓ 已验证
DOI
高影响因子
Advanced Electronic Materials
·
2021
·Vol. 7
·期 11
·2100548
·
IF 7.295
Yuying Yang,Alei Li,Mengmeng Wei,Youpin Gong,Wei Qin
The understanding of interlayer couplings should be paid much more attention owing to their importance in 2D materials with different layers. Here, through changing the number of layers, the tunability of interlayer coupling by external magnetic field in 2D material based field effect transistors is studied. External magnetic field can increase triplet electron-hole (e-h) pairs to promote interlayer coupling, where larger source-drain current is induced. Moreover, increasing the gate voltage or source-drain voltage, dipole–dipole interaction among the layers will be enhanced to weaken the tunability of source-drain current by magnetic field. This result reveals the magnetic field dependence of interlayer couplings in 2D materials and provides a guidance to develop new functional 2D material devices.
研究领域:
凝聚态物理
·
二维材料科学
·
纳米电子学
·
半导体器件物理
✓ 已验证
DOI
高影响因子
FOOD CHEMISTRY
·
2019
·
IF 5.399
Hui Shen,Mouming Zhao,Weizheng Sun
The influence of pH-induced structural modifications of myofibrillar proteins (MPs) on their interaction mechanisms with pyrazine compounds was investigated. At a lower pH (4.9, 5.5), MPs aggregated to larger particle sizes due to enhanced the protein–protein interactions. The binding with pyrazine compounds was strongly affected by pH and the nature of flavor compounds. MPs exhibited flavor releasing behavior, probably due to protein–protein interactions and surface tension. Fluorescence analysis revealed that the interaction of pyrazine compounds with MPs followed a combination of static and dynamic quenching. The changes in quenching constant ( K sv ) might be attributed to a dynamic quenching, probably due to protein aggregation. The percentages of free 2,5-Dimethylpyrazine (2,5-DMP) were similar to K sv . Thermodynamic parameters indicated that electrostatic interactions and hydrophobic interactions were the major acting forces in the binding of MPs to 2,5-DMP. The binding of 2,5-DMP increased the α-helix content of MPs.
研究领域:
食品科学
·
蛋白质化学
·
风味化学
·
分子互作
·
生物物理化学
✓ 已验证
DOI
高影响因子
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
·
2021
·Vol. 647
·期 6
·681-685
·
IF 1.492
Xieyang Wang,Zhen Dong,Rui Yang,Shengren Zhou,Zhiwen Ye
Two energetic salts of cyclo-N 5 − , O-methylisoure pentazolate ( 1 ) and guanidinoacetic acid pentazolate ( 2 ), were synthesized by metathesis reaction. All the energetic cyclo-N 5 − salts were characterized by single-crystal XRD, IR spectroscopy, 1 H and 13 C multinuclear NMR spectroscopy, thermal analysis (DSC) and elemental analysis. They exhibit good thermal stability with decomposition temperatures of more than 100 °C and they are in excellent agreement with those reported non-metallic salts. Salt 1 also exhibits strong π-π interactions. The standard enthalpies of formation and detonation performances of these salts were calculated using Gaussian 09 and EXPLO5 v6.01 programs. The detonation velocities of compound 1 and 2 are both about 7400 m s −1 and these two salts exhibit low mechanical sensitivity (IS>23 J, FS>220 N). Therefore, in this work, the synthesis of the new pentazolate salts enriches the cyclo-pentazolate salts system, which is conducive to the exploration of more heat-resistant and higher detonation velocities pentazolate salts.
研究领域:
无机化学
·
含能材料
·
热分析
·
结构化学
✓ 已验证
DOI
高影响因子
危险品化学品经营许可证（带存储）