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Performance and mechanism of carbamazepine removal by FeS-SO process: experimental investigation and DFT

《环境科学与工程前沿（英文）》 2023年 第17卷 第9期 doi: 10.1007/s11783-023-1713-1

摘要：

● Synergistic removal of carbamazepine (CBZ) was obtained in the FeS-S2O82– process.

关键词： FeS     S2O82–     Carbamazepine     DFT calculations     Degradation routes    

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ternary transition temperature mixture (deep eutectic analogues) for CO absorption: Characterizations and DFT

《环境科学与工程前沿（英文）》 2022年 第16卷 第7期 doi: 10.1007/s11783-021-1500-9

摘要：

•Addition of hindered amine increased thermal stability and viscosity of TTTM.

关键词： Ternary transition-temperature mixture     FT-IR and thermal stability analysis     Viscosity and correlation study     Eyring’s absolute rate theory     CO2 solubility     Density functional theory (DFT).    

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Experimental and DFT insights into nitrogen and sulfur co-doped carbon nanotubes for effective desulfurization

《环境科学与工程前沿（英文）》 2021年 第15卷 第5期 doi: 10.1007/s11783-021-1397-3

摘要：

• Synthesis of NS-CNTS is used in a high desulfurization performance.

关键词： Dibenzothiophene (DBT)     Tertiary methyl mercaptan     Adsorption     Carbon nano tube (CNT)     Desulfurization     Doping    

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Synthesis, insecticidal activities and DFT study of pyrimidin-4-amine derivatives containing the 1,2,4

《化学科学与工程前沿（英文）》 2022年 第16卷 第7期   页码 1090-1100 doi: 10.1007/s11705-021-2091-5

摘要： Twenty six novel pyrimidin-4-amine derivatives containing the 1,2,4-oxadiazole motif were synthesized. Their chemical structures were confirmed by 1H nuclear magnetic resonance (NMR), 13C NMR, and high-resolution mass spectrography. The insecticidal activity results indicated that some of them possessed excellent insecticidal activity (100%) against Mythimna separate, especially for compounds 6d, 6f, 6o, 6w, 6y and 6z. These compounds exhibited no activity against the insects Aphis medicagini and Tetranychus cinnabarinus. The structure- insecticidal activity relationships are discussed. Density functional theory analysis can potentially be used to design more active compounds. These results provide useful insecticide design information for further optimization.

关键词： synthesis     pyrimidin-4-amine derivatives     1     2     4-oxadiazole     insecticidal activity     structure-activity relationship    

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Electronic and mechanical responses of two-dimensional HfS

Mohammad SALAVATI

《结构与土木工程前沿（英文）》 2019年 第13卷 第2期   页码 486-494 doi: 10.1007/s11709-018-0491-5

摘要： During the last decade, numerous high-quality two-dimensional (2D) materials with semiconducting electronic character have been synthesized. Recent experimental study (Sci. Adv. 2017;3: e1700481) nevertheless confirmed that 2D ZrSe and HfSe are among the best candidates to replace the silicon in nanoelectronics owing to their moderate band-gap. We accordingly conducted first-principles calculations to explore the mechanical and electronic responses of not only ZrSe and HfSe , but also ZrS and HfS in their single-layer and free-standing form. We particularly studied the possibility of engineering of the electronic properties of these attractive 2D materials using the biaxial or uniaxial tensile loadings. The comprehensive insight provided concerning the intrinsic properties of HfS , HfSe , ZrS , and ZrSe can be useful for their future applications in nanodevices.

关键词： 2D materials     mechanical     electronic     DFT    

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fluorescence properties of 14 selected toxic single-ring aromatic compounds in water: Experimental and DFT

Muhammad Farooq Saleem Khan, Jing Wu, Cheng Cheng, Mona Akbar, Chuanyang Liu, Bo Liu, Jian Shen, Yu Xin

《环境科学与工程前沿（英文）》 2020年 第14卷 第3期 doi: 10.1007/s11783-020-1219-z

摘要： The fluorescence peak location of 14 compounds interpreted at protein-like region. The p-electron system inside aromatic ring contributes to the fluorophore region. Functional group variation effects the emission spectra. Decrease in quantum yield and increase in DE is due to atomic weight F>Cl>Br>I. Theoretically results are in line with experimental ones. Various single-ring aromatic compounds in water sources are of great concern due to its hazardous impact on the environment and human health. The fluorescence excitation-emission matrix (EEMs) spectrophotometry is a useful method to identify organic pollutants in water. This study provides a detailed insight into the fluorescence properties of the 14 selected toxic single-ring aromatic compounds by experimental and theoretical analysis. The theoretical analysis were done with Time-Dependent Density Functional Theory (TD-DFT) and B3LYP/6-31G (d,p) basis set, whereas, Polarizable Continuum Model (PCM) was used to consider water as solvent. The selected compounds displayed their own specific excitation-emission (Ex/Em) wavelengths region, at Ex<280 nm and Em<340 nm, respectively. Whereas the theoretical Ex/Em was observed as, Ex at 240 nm–260 nm and Em at 255 nm–300 nm. Aniline as a strong aromatic base has longer Em (340 nm) than alkyl, carbonyl, and halogens substituted benzenes. The lone pair of electrons at amide substituent serves as a p-electron contributor into the aromatic ring, hence increasing the stability and transition energy, which results in longer emission and low quantum yield for the aniline. The fluorescence of halogenated benzenes illustrates an increase in the HOMO-LUMO energy gap and a decrease in quantum yield associated with atomic size (F>Cl>Br>I). In this study the theoretical results are in line with experimental ones. The understanding of fluorescence and photophysical properties are of great importance in the identification of these compounds in the water.

关键词： Fluorescence     Photophysical properties     Effect of the substituent     Toxic aromatic compounds    

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Theoretical insights into influence of additives on sulfamethoxazole crystal growth kinetics and mechanisms

《化学科学与工程前沿（英文）》 2023年 第17卷 第10期   页码 1503-1515 doi: 10.1007/s11705-022-2294-4

摘要： In this work, the influence of the initial chemical potential gradient, stirring speed, and polymer type on sulfamethoxazole (SMX) crystal growth kinetics was systematically investigated through density functional theory (DFT) calculations, experimental measurements and the two-step chemical potential gradient model. To investigate the influence of different conditions on the thermodynamic driving force of SMX crystal growth, SMX solubilities in different polymer solutions were studied. Four model polymers effectively improved SMX solubility. It was further found that polyvinylpyrrolidone (PVP) and hydroxypropyl methyl cellulose (HPMC) played a crucial role in inhibiting SMX crystal growth. However, polyethylene glycol (PEG) promoted SMX crystal growth. The effect of the polymer on the crystal growth mechanisms of SMX was further analyzed by the two-step chemical potential gradient model. In the system containing PEG 6000, crystal growth is dominated by the surface reaction. However, in the system containing PEG 20000, crystal growth is dominated by both the surface reaction and diffusion. In addition, DFT calculations results showed that HPMC and PVP could form strong and stable binding energies with SMX, indicating that PVP and HPMC had the potential ability to inhibit SMX crystal growth.

关键词： insoluble drugs     polymer     inhibition crystallization     crystal growth kinetics     DFT calculations    

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Fluorescent properties and

Hong GAO,Jie SONG,Shibin SHANG,Zhanqian SONG

《农业科学与工程前沿（英文）》 2017年 第4卷 第1期   页码 106-115 doi: 10.15302/J-FASE-2017133

摘要： A series of dehydroabietic acid-based diarylamines have been synthesized in order to investigate their fluorescent properties, photostability, cell toxicity and fluorescence imaging. The geometries as well as their molecular properties were optimized at the B3LYP/6-31G* level using Gaussian 03. The results indicate that molecular geometry, HOMO and LUMO energies, and energy gaps are important to predict absorption and fluorescent properties. Five of the compounds can be effectively taken up by human cervical carcinoma, human hepatocellular carcinoma SMMC-7721, human gastric cancer SGC-7901 and human lung adenocarcinoma A549 cells and strong blue fluorescent signals are detected in these cells. These compounds are potential candidates for fluorescent probes in biological diagnosis.

关键词： dehydroabietic acid-based diarylamine     DFT study     fluorescent probe     in vitro imaging    

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A combined experimental and theoretical study of micronized coal reburning

Hai ZHANG, Jiaxun LIU, Jun SHEN, Xiumin JIANG

《能源前沿（英文）》 2013年 第7卷 第1期   页码 119-126 doi: 10.1007/s11708-012-0226-6

摘要： Micronized coal reburning (MCR) can not only reduce carbon in fly ash but also reduce NO emissions as compared to the conventional coal reburning. However, it has two major kinetic barriers in minimizing NO emission. The first is the conversion of NO into hydrogen cyanide (HCN) by conjunction with various hydrocarbon fragments. The second is the oxidation of HCN by association with oxygen-containing groups. To elucidate the advantages of MCR, a combination of Diffuse Reflection Fourier Transform Infrared (FTIR) experimental studies with Density Functional Theory (DFT) theoretical calculations is conducted in terms of the second kinetic barrier. FTIR studies based on Chinese Tiefa coal show that there are five hydroxide groups such as OH-π, OH-N, OH-OR , self-associated OH and free OH. The hydroxide groups increase as the mean particle size decreases expect for free OH. DFT calculations at the B3LYP/6-31 G(d) level indicate that HCN can be oxidized by hydroxide groups in three paths, HCN+OH→HOCN+H (path 1), HCN+OH→HNCO+H (path 2), and HCN+OH→CN+H O (path 3). The rate limiting steps for path 1, path 2 and path 3 are IM2→P1+H (170.66 kJ/mol activated energy), IM1→IM3 (231.04 kJ/mol activated energy), and R1+OH→P3+H O (97.14 kJ/mol activated energy), respectively. The present study of MCR will provide insight into its lower NO emission and guidance for further studies.

关键词： hydroxyl radicals     Fourier transform infrared spectroscopy (FTIR)     density functional theory (DFT)     homogeneous reaction mechanism     NOx    

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Effect of particle size on coal char----NO reaction

Xiumin JIANG, Xiangyong HUANG, Jiaxun LIU, Chaoqun ZHANG

《能源前沿（英文）》 2011年 第5卷 第2期   页码 221-228 doi: 10.1007/s11708-011-0146-x

摘要： Surface nitrogen complex formation upon reaction of coal char with NO at 600°C was studied by X-ray photoelectron spectroscopy. Particle size had a noticeable effect on the magnitude of changes, which was observed on the surface of the coal char in the nitrogen functional group. The surface increased its -NO, pyridine-N-oxide, and -NO functional group contents with a decrease in particle size. The chemisorption processes of NO molecules on the char were simulated using the ab initio Hartree–Fock method and density functional theory. Molecular modeling was applied to determine the thermodynamics of the reactions. Mechanisms were proposed to explain the formation of the -NO, pyridine-N-oxide, and -NO functional groups at 600°C.

关键词： NO reduction     chemisorption     particle size     X-ray photoelectron spectroscopy     density functional theory (DFT)    

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Effect of noble metal nanoparticle size on C–N bond cleavage performance in hydrodenitrogenation: a study of active sites

《化学科学与工程前沿（英文）》 2023年 第17卷 第12期   页码 1986-2000 doi: 10.1007/s11705-023-2337-5

摘要： Breakage of the C–N bond is a structure sensitive process, and the catalyst size significantly affects its activity. On the active metal nanoparticle scale, the role of catalyst size in C–N bond cleavage has not been clearly elucidated. So, Ru catalysts with variable nanoparticle sizes were obtained by modulating the reduction temperature, and the catalytic activity was evaluated using 1,2,3,4-tetrahydroquinoline and o-propylaniline with different C–N bond hybridization patterns as reactants. Results showed a 13 times higher reaction rate for sp3-hybridized C–N bond cleavage than sp2-hybridized C–N bond cleavage, while the reaction rate tended to increase first and then decrease as the catalyst nanoparticle size increased. Different concentrations of terrace, step, and corner sites were found in different sizes of Ru nanoparticles. The relationship between catalytic site variation and C–N bond cleavage activity was further investigated by calculating the turnover frequency values for each site. This analysis indicates that the variation of different sites on the catalyst is the intrinsic factor of the size dependence of C–N bond cleavage activity, and the step atoms are the active sites for the C–N bond cleavage. When Ru nanoparticles are smaller than 1.9 nm, they have a strong adsorption effect on the reactants, which will affect the catalytic performance of the Ru catalyst. Furthermore, these findings were also confirmed on other metallic Pd/Pt catalysts. The role of step sites in C–N bond cleavage was proposed using the density function theory calculations. The reactants have stronger adsorption energies on the step atoms, and step atoms have d-band center nearer to the Fermi level. In this case, the interaction with the reactant is stronger, which is beneficial for activating the C–N bond of the reactant.

关键词： sp3/sp2-hybridized C–N bond     noble metal nanoparticle     catalytic active site     turnover frequency     DFT    

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Effects of functional groups for CO

Chenkai Gu, Yang Liu, Weizhou Wang, Jing Liu, Jianbo Hu

《化学科学与工程前沿（英文）》 2021年 第15卷 第2期   页码 437-449 doi: 10.1007/s11705-020-1961-6

摘要： Metal organic frameworks (MOFs) are promising adsorbents for CO capture. Functional groups on organic linkers of MOFs play important roles in improving the CO capture ability by enhancing the CO sorption affinity. In this work, the functionalization effects on CO adsorption were systematically investigated by rationally incorporating various functional groups including –SO H, –COOH, –NH , –OH, –CN, –CH and –F into a MOF-177 template using computational methods. Asymmetries of electron density on the functionalized linkers were intensified, introducing significant enhancements of the CO adsorption ability of the modified MOF-177. In addition, three kinds of molecular interactions between CO and functional groups were analyzed and summarized in this work. Especially, our results reveal that –SO H is the best-performing functional group for CO capture in MOFs, better than the widely used –NH or –F groups. The current study provides a novel route for future MOF modification toward CO capture.

关键词： metal-organic frameworks     functional groups     CO2 capture     GCMC     DFT    

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>In situ growth of phosphorized ZIF-67-derived amorphous CoP/Cu2O@CF electrocatalyst for efficient hydrogen evolution reaction

《化学科学与工程前沿（英文）》 2023年 第17卷 第10期   页码 1430-1439 doi: 10.1007/s11705-023-2320-1

摘要： Transition metal phosphides have been extensively studied for catalytic applications in water splitting. Herein, we report an in situ phosphorization of zeolitic imidazole frameworks (ZIF-67) to generate amorphous cobalt phosphide/ZIF-67 heterojunction on a self-supporting copper foam (CF) substrate with excellent performance for hydrogen evolution reaction (HER). The needle-leaf like copper hydroxide was anchored on CF surface, which acted as implantation to grow ZIF-67. The intermediate product was phosphorized to obtain final electrocatalyst (CoP/Cu2O@CF) with uniform particle size, exhibiting a rhombic dodecahedron structure with wrinkles on the surface. The electrochemical measurement proved that CoP/Cu2O@CF catalyst exhibited excellent HER activity and long-term stability in 1.0 mol·L–1 KOH solution. The overpotential was only 62 mV with the Tafel slope of 83 mV·dec–1 at a current density of 10 mA·cm–2, with a large electrochemical active surface area. It also showed competitive performance at large current which indicated the potential application to industrial water electrolysis to produce hydrogen. First-principle calculations illustrated that benefit from the construction of CoP/ZIF-67 heterojunction, the d-band center of CoP downshifted after bonding with ZIF-67 and the Gibbs free energy (ΔGH*) changed from –0.18 to –0.11 eV, confirming both decrease in overpotential and excellent HER activity. This work illustrates the efficient HER activity of CoP/Cu2O@CF catalyst, which will act as a potential candidate for precious metal electrocatalysts.

关键词： CoP/Cu2O@CF     electrocatalyst     phosphorization     HER     DFT    

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Synthesis of mono and bis-4-methylpiperidiniummethyl-urea as corrosion inhibitors for steel in acidic media

Abbas TEIMOURI, Nasrin SOLTANI, Alireza Najafi CHERMAHINI

《化学科学与工程前沿（英文）》 2011年 第5卷 第1期   页码 43-50 doi: 10.1007/s11705-010-0532-7

摘要： Mono and bis-4-methylpiperidiniummethyl urea were synthesized, characterized and used as new corrosion inhibitors of mild steel in the acidic media. Inhibitory effect of two compounds on mild steel surface in the 1 mol·L sulphuric acid has been studied by a series of techniques, such as potentiodynamic polarization, weight loss and quantum chemical calculation methods. Potentiodynamic polarization measurements showed that two inhibitors are mixed type. All measurements showed that inhibition efficiencies enhanced with increase of inhibitor concentration. This reveals that inhibitive actions of inhibitors were mainly due to adsorption on mild steel surface. Density functional (DFT) calculations have been carried out for the title compounds by performing HF and DFT levels of theory using the standard 6-31G* basis set.

关键词： corrosion inhibitors     mild steel     acidic medium     theoretical studies     DFT    

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Fault evolution-test dependency modeling for mechanical systems

Xiao-dong TAN,Jian-lu LUO,Qing LI,Bing LU,Jing QIU

《信息与电子工程前沿（英文）》 2015年 第16卷 第10期   页码 848-857 doi: 10.1631/FITEE.1500011

摘要： Tracking the process of fault growth in mechanical systems using a range of tests is important to avoid catastrophic failures. So, it is necessary to study the design for testability (DFT). In this paper, to improve the testability performance of mechanical systems for tracking fault growth, a fault evolution-test dependency model (FETDM) is proposed to implement DFT. A testability analysis method that considers fault trackability and predictability is developed to quantify the testability performance of mechanical systems. Results from experiments on a centrifugal pump show that the proposed FETDM and testability analysis method can provide guidance to engineers to improve the testability level of mechanical systems.

关键词： Mechanical systems     Design for testability (DFT)     Fault evolution-test dependency model (FETDM)    

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标题 作者 时间 类型 操作

Performance and mechanism of carbamazepine removal by FeS-SO process: experimental investigation and DFT

期刊论文

ternary transition temperature mixture (deep eutectic analogues) for CO absorption: Characterizations and DFT

期刊论文

Experimental and DFT insights into nitrogen and sulfur co-doped carbon nanotubes for effective desulfurization

期刊论文

Synthesis, insecticidal activities and DFT study of pyrimidin-4-amine derivatives containing the 1,2,4

期刊论文

Electronic and mechanical responses of two-dimensional HfS

Mohammad SALAVATI

期刊论文

fluorescence properties of 14 selected toxic single-ring aromatic compounds in water: Experimental and DFT

Muhammad Farooq Saleem Khan, Jing Wu, Cheng Cheng, Mona Akbar, Chuanyang Liu, Bo Liu, Jian Shen, Yu Xin

期刊论文

Theoretical insights into influence of additives on sulfamethoxazole crystal growth kinetics and mechanisms

期刊论文

Fluorescent properties and

Hong GAO,Jie SONG,Shibin SHANG,Zhanqian SONG

期刊论文

A combined experimental and theoretical study of micronized coal reburning

Hai ZHANG, Jiaxun LIU, Jun SHEN, Xiumin JIANG

期刊论文

Effect of particle size on coal char----NO reaction

Xiumin JIANG, Xiangyong HUANG, Jiaxun LIU, Chaoqun ZHANG

期刊论文

Effect of noble metal nanoparticle size on C–N bond cleavage performance in hydrodenitrogenation: a study of active sites

期刊论文

Effects of functional groups for CO

Chenkai Gu, Yang Liu, Weizhou Wang, Jing Liu, Jianbo Hu

期刊论文

>In situ growth of phosphorized ZIF-67-derived amorphous CoP/Cu2O@CF electrocatalyst for efficient hydrogen evolution reaction

期刊论文

Synthesis of mono and bis-4-methylpiperidiniummethyl-urea as corrosion inhibitors for steel in acidic media

Abbas TEIMOURI, Nasrin SOLTANI, Alireza Najafi CHERMAHINI

期刊论文

Fault evolution-test dependency modeling for mechanical systems

Xiao-dong TAN,Jian-lu LUO,Qing LI,Bing LU,Jing QIU

期刊论文