JOURNAL OF MOLECULAR MODELING
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2021
·Vol. 27
·期 6
·1-8
·
IF 1.81
Xu Shuhong,Tan Linfeng,Liu Fan,Cui Yiping,Wang Chunlei,Zhang Rong
Optical properties of N- and F-doping triangular-shaped carbon molecules have been investigated in theory and experiment. The theoretical results showed that carbon molecules with impurity F and Cl have the same characters with pure carbon. Doping N into pure carbon molecule would change the optical rotation at 589 nm. For doping N replacing hydrogen atom structures (N-doping 1 and N-doping 2 molecules), the absorption spectra of them are similar to pure carbon molecule. However, for molecules with impurity N atom in benzene ring (N-doping 3 and N-doping 4 molecules), the peaks of wavelength of absorption spectra shift to long wavelength compared to that of pure carbon molecule. Moreover, the delocalization of molecular orbital (MO) is different from pure carbon molecule, which is caused by the impurity N changing the electrons distribution of benzene ring. We have calculated 3 without H and 4 without H molecules which are removing hydrogen atom in nitrogen atom from N-doping 3 and 4. 3 without H and 4 without H molecules have similar optical properties with pure carbon molecule. The results testified that the impurity N and F would not change the optical properties of carbon molecule if impurity did not change the delocalization of all benzene rings. Graphical abstract
Optical properties of nitrogen- and fluorine-doping carbon molecules investigating in theory and experiment.
研究领域:
材料科学
·
化学
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DOI
PubMed
高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
·
2024
·
IF 8.1
Ying Wang,Zaiwen Lin,Yan Song,Haotian Wu,Jing Yu,Jiahui Zhu,Qi Liu,Ying Li,Shusen Chen,Jun Wang
Commencing with the goal of establishing a more stable coordination structure for uranium, our approach drew inspiration from the alternating single and double bonds found in benzene rings and amidoxime groups. A uranium adsorption material featuring a π-electron conjugated system is devised. This system is designed by grafting 2-cyanobenzaldehyde, 3-cyanobenzaldehyde, and 4-cyanobenzaldehyde onto bamboo strips (BS) via aldol condensation and hydrolysis reactions, resulting in the creation of 2-amidoxime phenyl BS (oBS-AO), 3-amidoxime phenyl BS (mBS-AO), and 4-amidoxime phenyl BS (pBS-AO). Among these, oBS-AO exhibits not only the highest uranium adsorption performance (224.6 mg g −1 at pH = 6 and 1.3 mg g −1 in artificial simulated seawater) but also features the most robust π-electron conjugated system, as confirmed by computational and simulation data. Notably, the uranium adsorption capacity of mBS-AO is approximately 46.7 times that of vanadium in ion competition experiments simulating seawater conditions. To delve further into the adsorption mechanism, the role of electrostatic interactions and optimized simulated coordination structures is explored. It becomes evident that the primary adsorption mechanism relies on the formation of a pentacoordination structure, and the stability of this coordination structure iss directly influenced by the strength of the π-electron conjugated system. Furthermore, the double bridging effect of hydrogen bonds serves to further stabilize the coordination structure, facilitating the specific and selective adsorption of uranium.
研究领域:
材料科学
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环境科学
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DOI
高影响因子
CHINESE JOURNAL OF POLYMER SCIENCE
·
2024
·
IF 4.1
Ge Zhi-Qing,Yan Shuo,Pan Zu-Xiong,Lei Shan,Mao Xuan-Zhi,Zhao Chu,Wang Mo-Zhen,Ge Xue-Wu
The thermochromic mechanism and the structure-property regulation principle of reversible thermochromic polydiacetylene (PDA) materials have always been a challenging issue. In this work, a series of diacetylene monomers (m-PCDA) containing phenyl and amide or carboxyl groups were synthesized from 10,12-pentacosadiynoic acid (PCDA) through the esterification or amidation reactions. The effects of the number and the distribution of the functional groups in m-PCDA molecules on their solid-state polymerization capability, and the thermochromic mechanism of their corresponding polymers (m-PDA) were investigated and discussed in detail. The results show that the m-PCDA monomers containing both benzene ring and groups that can form hydrogen bonding interactions have strong intermolecular interaction, and are easy to carry out the solid phase polymerization under 254-nm UV irradiation to obtain the corresponding new thermochromic m-PDA materials. The thermochromic behavior of m-PDA depends on its melting process. The initial color-change temperature (blue to red) is determined by the onset melting temperature, and the temperature range in which reversible color recovery can be achieved by repeat heating-cooling treatment is determined by its melting range. According to the proposed thermochromic mechanism of PDA, various new PDA materials with precise thermochromic temperatures and reversible thermochromic temperature ranges can be designed and synthesized through the appropriate introduction of benzene ring and groups that can form hydrogen bonding interactions into the molecular structure of linear diacetylene monomer. This work provides a perspective to the precise molecular structure design and the property regulation of the reversible thermochromic PDA materials.
研究领域:
材料科学
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高分子化学
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DOI
高影响因子
ACS Applied Materials & Interfaces
·
2024
·
IF 8.3
Yun Wang,Jian Chen,Huilin Zhou,Chenxi Liu,Yanfeng Chen,Junmin Xia,Qingqing Yang,Lihui Liu,Shufen Chen
Although metal halide perovskites (MHPs) have demonstrated remarkable external quantum efficiencies (EQEs) in red and green light-emitting diodes (LEDs), the blue ones confront efficiency and stability problems due to the high defect density in the perovskite films. Large amounts of defect passivation strategies are successfully developed to improve the device performance. Nevertheless, the influence of the molecular configuration of the passivators on the perovskite crystallization process has not been comprehensively investigated so far. Here, we investigate the effect of the phenyl ring on the perovskite crystallization dynamics and the passivation effect. The additive with a phenyl ring performs the π–π stacking ability with phenethylammonium (PEA+) molecules, resulting in a deteriorated crystallinity and a weakened passivation ability. Conversely, the additive without the phenyl ring is helpful to promote the participation of PEA+ molecules in the crystalline process, leading to a higher crystallinity and a stronger passivation effect. As a result, the EQE of the blue perovskite LED has increased from 4.72 to 11.06% by using the phenyl ring-free additive. Therefore, it is advisible to develop the conjugated nonplanar additives in the PEA+-assisted quasi-two-dimensional perovskites. This finding may enlighten the rational design of defect passivators for highly efficient perovskite LEDs.
研究领域:
材料科学
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光电子学
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DOI
PubMed
高影响因子
POLYMER INTERNATIONAL
·
2020
·Vol. 70
·期 2
·193-201
·
IF 2.574
Xiaopeng Sun,Fanghong Yang,Zhanhai Yao
Aiming at utilizing the electron energy absorption characteristic of the benzene ring in polystyrene (PS) to enhance the electrical properties of insulation, here linear low density polyethylene grafted PS graft copolymers (LLDPE- g -PS) have been synthesized by pre-irradiation and suspension grafting technology. Then, LLDPE- g -PS was added in LLDPE to prepare LLDPE/LLDPE- g -PS blends, of which the microstructure and thermal, rheological, electrical and mechanical properties were systematically investigated. Scanning electron microscopy showed that no interfacial debonding occurred in the blends. Rheological measurements showed that the viscoelastic properties of the blends were roughly the same as those of LLDPE. In terms of electrical properties, as LLDPE- g -PS was added, the injection of space charges was markedly suppressed. Meanwhile, all blends presented higher DC breakdown strength and the maximum was 1.45 times higher than that of LLDPE. Besides, blends exhibited little change in mechanical properties compared with LLDPE when PS contents were lower than 10 wt%. This investigation proposes an efficient method to improve the electrical properties of insulating materials. © 2020 Society of Industrial Chemistry
研究领域:
材料科学
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电气工程
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高影响因子
THERMOCHIMICA ACTA
·
2017
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IF 2.236
Jing Liu,Rujuan Li,Mengya Guo,Hairong Tao,Donglan Sun,Chengxing Zong,Chunjing Liu,Fengzhi Fu
We recently found that the introduction of benzene ring as connection block improved the thermal stability of glycerol carbonate derivatives. To further explore how polysubstitution on benzene influences their thermal stability, another two derivatives, benzene-1,3,5-tricarboxylic acid tris-(2-oxo-[1,3]dioxolan-4-ylmethyl) ester (BATE1) and benzene-1,2,4,5-tetracarboxylic acid tetrakis-(2-oxo-[1,3]dioxolan-4-ylmethyl) ester (BATE2), were synthesized and characterized by a combined TG–FTIR and theoretical calculation. TG results showed that both BATE1 and BATE2 had three weight loss stages. FTIR spectra of evolved gases and the bond dissociation energy for the two compounds indicated that during the pyrolysis process, the C C, C O bonds of five-membered cyclic carbonate fractured preferentially to produce volatile carbonates and CO 2 , and then the nearby C O bond of esters continued to crack to produce more fragments. Finally, benzene ring still remains in the solid pyrolysis products. Therefore, improving the thermal stability of compound cannot be achieved simply by increasing the number of substituents on the benzene ring.
研究领域:
化学
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材料科学
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DOI
高影响因子
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
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2020
·
IF 6.155
Xiangang Lin,Xiaojuan Hou,Lixia Cui,Shiqiang Zhao,Hong Bi,Haiwei Du,Yupeng Yuan
Increasing the availability of π-electron in graphitic carbon nitride (g-C 3 N 4 ) can reduce the band gap and thus enhance the photocatalytic hydrogen (H 2 ) generation activity upon exposure to visible light. However, such strategy has not yet been largely applied to increase the H 2 generation of g-C 3 N 4 . Herein, we successfully increased the amount of π-electron in g-C 3 N 4 by incorporating π-electron-rich benzene rings through copolymerization of melamine and trimesic acid in air. The incorporation of benzene rings not only extends the light absorption of g-C 3 N 4 to 650 nm, but also improves the electrical conductivity due to delocalization of π electrons in benzene rings. As a result, a 3.4 times enhancement of photocatalytic H 2 generation was achieved from the g-C 3 N 4 with benzene ring incorporation in comparing with that of pristine g-C 3 N 4 . More interestingly, H 2 generation still occurs under irradiation of the light of λ ≥ 490 nm, above the absorption edge of pristine g-C 3 N 4 (∼ 460 nm), illustrating the positive effectiveness of incorporated benzene rings on enhancing the H 2 generation capacity of g-C 3 N 4 . The present work manifests the advantages of increasing π-conjugated electrons on designing highly active g-C 3 N 4 photocatalysts.
研究领域:
材料科学
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能源化学
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DOI
高影响因子
CONSTRUCTION AND BUILDING MATERIALS
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2025
·
IF 8
Bianyang He,Shiheng Wan,Xuemei Li,Chuyue Xu,Yixin Li,Jianying Yu,Bo Xiong,Yafang Tang,Lei Zhu
Lignin (LG) is utilized to strengthen the photooxidative aging resistance of bitumen due to its ability to absorb ultraviolet (UV) radiation and scavenge free radicals. However, the anti-aging performance of LG is constrained by a dilemma: at low dosages, the functional structures are insufficient; while at high dosages, uneven dispersion occurs within the bituminous matrix. Herein, we demonstrate a strategy to functionalize LG for improving bituminous photooxidative aging resistance through synergistically introducing benzene rings and adjusting intramolecular polarity. Specifically, 4,4′-diphenylmethane diisocyanate (MDI) functionalized LG (MFLG) was synthesized via covalent bonding between hydroxyl and isocyanate groups, and its structural properties were analyzed using multiple characterization techniques. The results revealed that the introduction of benzene rings enhanced the particle size, hydrophobic, thermal stability, and UV absorption capacity of LG. Meanwhile, bitumen modified with MFLG (MFLG-MB) demonstrated superior resistance to photooxidative aging compared to LG modified bitumen (LG-MB) and pristine bitumen (PB). Furthermore, molecular simulations (MS) elucidated the anti-aging mechanism. The incorporation of MDI improved the dispersion of LG within the bituminous matrix, as evidenced by binding energy calculations, which was beneficial for anti-aging protection of bitumen. Snapshots, electrostatic potential, and dipole moment values further demonstrated that MFLG exhibited stronger intramolecular polarity and higher affinity for asphaltenes compared to LG. These properties underscored MFLG's critical role in inhibiting asphaltene gelation for enhancing the photooxidative aging resistance significantly. This finding highlights a novel strategy to improve the anti-aging effectiveness of LG in bitumen by increasing aromatic groups and optimizing intramolecular polarity.
研究领域:
材料科学
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化学工程
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高影响因子
Catalysis Science & Technology
·
2021
·Vol. 11
·期 19
·6507-6515
·
IF 6.119
PanPan Xu,Liuxue Zhang,Xu Jia,Hao Wen,Xiulian Wang,Suqing Yang,Juxian Hui
Compared to the current commercial three-step production process involving low phenol yield, low atomic efficiency, and the formation of explosive intermediates, the direct oxidation of aromatic hydrocarbon to more desirable and important chemical industry intermediate such as phenol offers a more attractive and challenging pathway. Here, we report the selective photocatalytic hydroxylation of benzene to phenol using NH2-MIL-88/PMo10V2-3 as the catalyst and H2O2 as a mild oxidant. Heteropoly acid (PMo10V2) was immobilized to metal–organic frameworks (NH2-MIL-88), where PA anions play an essential role in anchoring NH3+ cations to form stable heterogeneous photocatalysts. The reaction offered a high selectivity of 99% with a yield of 24% for phenol under optimum reaction conditions. Comprehensive characterizations and experiments disclosed a multistep reaction mechanism in which high dispersion of PMo10V2, the production of hydroxyl radical(˙OH) and the formation of V5+/V4+ redox pairs are responsible for the activity of the reaction in the presence of electrons (e−). The recycling experiments were essential in confirming the reusability of the catalyst, and FT-IR characterization analysis also proved the integrity of NH2-MIL-88/PMo10V2-3 after three cycles. This work provides potential applications in the green and highly efficient photocatalytic synthesis of other organic compounds and other environmental applications.
研究领域:
化学
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环境科学
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材料科学
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DOI
高影响因子
Nature Communications
·
2024
·Vol. 15
·期 1
·1-11
·
IF 14.7
Fan Yaqi,Tang Xiaomin,Hu Junyi,Ma Ye,Yang Jiabao,Liu Fengqing,Yi Xianfeng,Liu Zhiqiang,Song Lijuan,Zheng Anmin,Ma Yanhang
The efficient purification of cyclohexane is critical, serving as an essential feedstock to produce resins, nylon fibers and pharmaceutical intermediates. However, efficient purification remains a challenging task due to the similarity of cyclohexane and benzene molecules in terms of size and boiling point. In this work, we reported on the synergy of pore size and silanols inside an -SVR-type zeolite for the efficient production of ultrapure cyclohexane (benzene <1 ppm) from benzene/cyclohexane mixture. Under ambient conditions, the SSZ-74 zeolite demonstrated the highest mass-based productivity of 14.5 L/kg for ultrapure cyclohexane among several common zeolites with a considerable dynamic selectivity of ~9.5. The separation ability was evaluated through density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations. The unique ordered silanols inside the zeolite frameworks demonstrated strong but reversible interactions with benzene through SiOH…π interactions, as revealed by in situ Fourier Transform infrared (FTIR) spectra.
研究领域:
化学工程
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材料科学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
·
2025
·
IF 9
Xingguo Wang,Yingying Qin,Jian Lu,Weidong Qin,Honghui Teng
Graphitic carbon nitride (g-C 3 N 4 , CN) has garnered significant attention in the field of photocatalytic hydrogen production due to its unique electronic structure and ease of functional modification. However, the photocatalytic performance of CN is substantially limited by sluggish charge carrier dynamics and a scarcity of active centers. Herein, a novel photocatalyst is designed by modifying CN with nickel atoms and introducing benzene rings (Ni-BCN) onto its structure. The optimized Ni-BCN photocatalyst demonstrates remarkable photocatalytic activity without Pt as a co-catalyst. The hydrogen evolution rate reaches 1844.3 μmol g -1 h −1 , which is nearly 49.7 times higher than that of pristine CN. This significant enhancement is primarily attributed to the fact that the introduction of benzene rings into the CN framework provides driving force for improving charge separation within the in-plane, optimizing the energy band through an extended π-conjugated structure to enhance light absorption, and forming van der Waals heterojunctions that facilitates interlayer electron flow. Additionally, nickel atoms as active sites accelerate proton adsorption and reduce the free energy barriers of hydrogen evolution. This work purposefully optimizes the properties of CN by regulating its molecular structure, thereby fully leveraging these advantages in photocatalytic hydrogen evolution.
研究领域:
材料科学
·
光催化
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DOI
高影响因子
Forensic Science Medicine and Pathology
·
2015
·Vol. 11
·期 4
·570-576
·
IF 1.983
Zhang Lin,Ma Jinghong,Li Shangxun,Xue Rui,Jin Ming,Zhou Yiwu
Diphenidol hydrochloride (DPN), a nonphenothiazinic antiemetic agent used primarily in patients with Meniere disease and labyrinthopathies to treat vomiting and vertigo, is considered to be a relatively safe drug. Since it was first approved in the United States in 1967, this drug has been widely used in Latin America and Asia and has contributed to sporadic suicidal and accidental poisonings in mainland China and Taiwan. However, its toxic or lethal concentration ranges have not yet been determined. We report a case of a 23-year-old female who suffered from DPN poisoning that resulted in death. At autopsy, there were no typical pathological findings, except for cerebral edema with high acetylcholinesterase expression. Postmortem analysis of DPN revealed 45 µg/ml in heart blood, 39 µg/ml in femoral vein blood, 141 µg/g in the liver, and 53 mg in the gastric contents. These concentrations indicated that the cause of death was DPN poisoning. The circumstances indicated that the manner of death was suicide. We also present a retrospective study, in which we review and summarize the literature from 1998 to 2014 and describe 16 cases of poisoning, including information from autopsy reports and postmortem drug concentrations. In forensic practice, drug residues at the scene, patients with convulsions and disturbance of consciousness, and rapidly occurring deaths, should draw attention to the possibility of this drug. Toxicological analysis and the exclusion of other diseases may ultimately be used to confirm DPN poisoning.
研究领域:
法医学
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毒理学
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临床医学
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DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）