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氢能 5

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用经典力学计算氢分子的键长键能及力常数

陈景

《中国工程科学》 2003年 第5卷 第6期   页码 39-43

摘要：

氢原子中1 s电子的电子云呈球形，电子的最大几率密度分布出现在玻尔半径a0的球壳内，认为几率密度分布及电子云属统计规律，意味着已经使用了宏观时标，这样就使氢分子体系中能量和时间的作用量远大于普郎克常数；根据电子云的交叠，用经典力学计算了基态氢分子的结构常数，获得键长、键能及力常数的表达式分别为Re = 〓a0，De = ze/4〓a0,k = ze/2〓，采用原子单位（a.u.）时z、e及a0均为1，获得Re=1.414 a.u.，De=0.177 a.u.，k=0.354 a.u.，这些数值与实验值的相对误差分别<1%，<2%和<4%；成键模型直观，物理意义明确，计算中不含任何人为性参数。

关键词： 氢分子     键长     键能     力常数    

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从氢原子质子化模型计算H2+的结构参数

陈景

《中国工程科学》 2004年 第6卷 第11期   页码 29-32

摘要：

对氢分子离子提出了氢原子质子化的结构模型，从微观时标和宏观时标分析了H2+中库仑吸引力和两核排斥力的动态平衡，认为氢原子畸变后的电子云在两核中点产生e/8的电荷重心时可以束缚住一个裸质子；据此推导出键长、键能及力常数的计算公式；使用原子单位分别获得Re=2 au，De=0.109 735 au，k=0.109 735 au，与实验测定值及Bishop最精确的计算值惊人地接近。

关键词： 氢分子离子     键长     键能     力常数    

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Laser ablation of block copolymers with hydrogen-bonded azobenzene derivatives

Jintang Huang, Youju Huang, Si Wu

《化学科学与工程前沿（英文）》 2018年 第12卷 第3期   页码 450-456 doi: 10.1007/s11705-018-1735-6

摘要：

Supramolecular assemblies (PS-b-P4VP(AzoR)) are fabricated by hydrogen-bonding azobenzene derivatives (AzoR) to poly(4-vinyl pyridine) blocks of polystyrene-block-poly(4-vinyl pyridine) (PS-b-P4VP). PS-b-P4VP(AzoR) forms phase separated nanostructures with a period of ~75–105 nm. A second length scale structure with a period of 2 µm is fabricated on phase separated PS-b-P4VP(AzoR) by laser interference ablation. Both the concentration and the substituent of AzoR in PS-b-P4VP(AzoR) affect the laser ablation process. The laser ablation threshold of PS-b-P4VP(AzoR) decreases as the concentration of AzoR increases. In PS-b-P4VP(AzoR) with different substituents (R= CN, H, and CH3), ablation thresholds follow the trend: PS-b-P4VP(AzoCN)<PS-b-P4VP(AzoCH3)<PS-b-P4VP(AzoH). This result indicates that the electron donor group (CH3) and the electron acceptor group (CN) can lower the ablation threshold of PS-b-P4VP(AzoR).

关键词： laser ablation     block copolymers     hydrogen-bond     azobenzene derivatives     supramolecular assembly    

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Effect of embedment length of untreated natural fibres on the bond behaviour in cement mortar

Gudimella RAMAKRISHNA, Sriraman PRIYADHARSHINI

《结构与土木工程前沿（英文）》 2018年 第12卷 第4期   页码 454-460 doi: 10.1007/s11709-017-0454-2

摘要： The present investigation is focused on studying the effects of various matrices with 1:3, 1:4 and 1:5 mortars and fibre types of sisal and coir on the bond behavior at various ages of curing, i.e., 24 h, 3 d, 7 d and 28 d. The other parameters included in the investigation are water/cement (w/c) ratio, sand gradation and embedment length of fibres. In addition, the type of failure of sisal and coir fibres for different mixes of mortars at various curing ages is also reported. From the results, it is seen that the bond strength is improving with respect to age of curing in case of sisal fibres, but decreases in case of coir fibres. The failure of fibres due to fibre fracture is observed in sisal fibres and fibre pullout is observed in coir fibres. The other varying parameters such as mortar mixes, sand gradation, w/c ratio and embedded length also showed significant effect on bond behaviour of sisal and coir fibre with the cement mortar mixes.

关键词： bond strength     cement mortar     natural fibre     pullout test     type of failure    

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Study of bond strength between various grade of Ordinary Portland Cement (OPC) and Portland Pozzolane

A D POFALE, S P WANJARI

《结构与土木工程前沿（英文）》 2013年 第7卷 第1期   页码 39-45 doi: 10.1007/s11709-013-0193-y

摘要： Since last two decades, the Portland Pozzolane Cement (PPC) is extensively used in structural concrete. But, till to date, a few literature is available on bond strength of concrete using PPC mixes. There are many literatures available on bond strength of concrete mixes using Ordinary Portland Cement (OPC). Hence, a comparative study was conducted on bond strength between OPC and PPC mixes. In the present investigation, total 24 samples consisting of M20, M35 and M50 grades of concrete and 16 and 25 mm diameter of TMT bar were tested for 7 and 28 days. The pullout bond test was conducted on each specimen as per IS: 2770-1967/1997 [1] and the results were observed at 0.25 mm slip at loaded end called as critical bond stress and at maximum bond load called as maximum bond stress. It was observed that the critical bond strength of PPC mixes is 10% higher than OPC mixes. Whereas, marginal improvement was noticed in maximum bond strength of PPC mixes. Hence, based on these findings, it could be concluded that development length for PPC mixes could be reduced by 10% as compared with same grade of OPC mixes.

关键词： bond strength     Portland Pozzolane Cement (PPC) concrete     Ordinary Portland Cement (OPC) concrete     bond between concrete and steel     pullout test     development length    

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

《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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The effect of carbon nanotubes and polypropylene fibers on bond of reinforcing bars in strain resilient

Souzana P. TASTANI,Maria S. KONSTA-GDOUTOS,Stavroula J. PANTAZOPOULOU,Victor BALOPOULOS

《结构与土木工程前沿（英文）》 2016年 第10卷 第2期   页码 214-223 doi: 10.1007/s11709-016-0332-3

摘要： Stress transfer between reinforcing bars and concrete is engaged through rib translation relative to concrete, and comprises longitudinal bond stresses and radial pressure. The radial pressure is equilibrated by hoop tension undertaken by the concrete cover. Owing to concrete’s poor tensile properties in terms of strength and deformability, the equilibrium is instantly released upon radial cracking of the cover along the anchorage with commensurate abrupt loss of the bond strength. Any improvement of the matrix tensile properties is expected to favorably affect bond in terms of strength, resilience to pullout slip, residual resistance and controlled slippage.The aim of this paper is to investigate the local bond of steel bars developed in adverse tensile stress conditions in the concrete cover. In the tests, the matrix comprises a novel, strain resilient cementitious composite (SRCC) reinforced with polypropylene fibers (PP) with the synergistic action of carbon nano-tubes (CNT). Local bond is developed over a short anchorage length occurring in the constant moment region of a four-point bending short beam. Parameters of investigation were the material structure (comprising a basic control mix, reinforced with CNTs and/or PP fibers) and the age of testing. Accompanying tests used to characterize the cementitious material were also conducted. The test results illustrate that all the benefits gained due to the synergy between PP fibers and CNTs in the matrix, namely the maintenance of the multi-cracking effect with time, the increased strength and deformability as well as the highly increased material toughness, were imparted in the recorded bond response. The local bond response curves thus obtained were marked by a resilient appearance exhibiting sustained strength up to large levels of controlled bar-slip; the elasto-plastic bond response envelope was a result of the confining synergistic effect of CNTs and the PP fibers, and it occurred even without bar yielding.

关键词： carbon nanotubes     strain resilient cementitious composite     polypropylene fibers     tensile bending     bond    

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Effect of bond enhancement using carbon nanotubes on flexural behavior of RC beams strengthened with

《结构与土木工程前沿（英文）》 2022年 第16卷 第1期   页码 131-143 doi: 10.1007/s11709-021-0787-8

摘要： This paper studied the effect of incorporation of carbon nanotubes (CNTs) in carbon fiber reinforced polymer (CFRP) on strengthening of reinforced concrete (RC) beams. The RC beams were prepared, strengthened in flexure by externally bonded CFRP or CNTs-modified CFRP sheets, and tested under four-point loading. The experimental results showed the ability of the CNTs to delay the initiation of the cracks and to enhance the flexural capacity of the beams strengthened with CFRP. A nonlinear finite element (FE) model was built, validated, and used to study the effect of various parameters on the strengthening efficiency of CNTs-modified CFRP. The studied parameters included concrete strength, flexural reinforcement ratio, and CFRP sheet configuration. The numerical results showed that utilization of CNTs in CFRP production improved the flexural capacity of the strengthened beams for U-shape and underside-strip configurations. The enhancement was more pronounced in the case of U-shape than in the case of use of sheet strip covers on the underside of the beam. In case of using underside-strip, the longer or the wider the sheet, the higher was the flexural capacity of the beams. The flexural enhancement of RC beams by strengthening with CNTs-modified CFRP decreased with increasing the rebar diameter and was not affected by concrete strength.

关键词： RC beams     flexural     strengthening     CFRP     CNTs     finite element    

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Supramolecular self-assembly of two-component systems comprising aromatic amides/Schiff base and tartaric acid

Xin Wang, Wei Cui, Bin Li, Xiaojie Zhang, Yongxin Zhang, Yaodong Huang

《化学科学与工程前沿（英文）》 2020年 第14卷 第6期   页码 1112-1121 doi: 10.1007/s11705-019-1865-5

摘要： The gelating properties and thermotropic behaviors of stoichiometric mixtures of aromatic amides , and the aromatic Schiff base with tartaric acid (TA) were investigated. Among the three gelators, -TA exhibited superior gelating ability. Mixture -TA exhibits a smectic B phase and an unidentified smectic mesophase during both heating and cooling runs. The results of Fourier transform infrared spectroscopy and X-ray diffraction revealed the existence of hydrogen bonding and - interactions in -TA systems, which are likely to be the dominant driving forces for the supramolecular self-assembly. Additionally, it was established that all of the studied gel self-assemblies and mesophases possess a lamellar structure. The anion response ability of the tetrahydrofuran gel of -TA was evaluated and it was found that it was responsive to the stimuli of F , Cl , Br , I , AcO .

关键词： supramolecular self-assembly     organogel     liquid crystal     tartaric acid     hydrogen bond    

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Controllable synthesis of a large TS-1 catalyst for clean epoxidation of a C=C double bond under mild

《化学科学与工程前沿（英文）》 2023年 第17卷 第6期   页码 772-783 doi: 10.1007/s11705-022-2280-x

摘要： Development of a titanium silicalite-1 (TS-1) catalyst with good crystallinity and a four-coordinate Ti framework is critical for efficient catalytic oxidation reaction under mild conditions. Herein, a size-controlled TS-1 zeolite (TS-1#0.1ACh (acetylcholine)) was synthesized via steam-assisted crystallization by introducing acetylcholine as a crystal growth modifier in the preparation process, and TS-1#0.1ACh was also employed in epoxidations of different substrates containing C=C double bonds. The crystalline sizes of the as-synthesized TS-1#0.1ACh catalysts were controlled with the acetylcholine content, and characterization results showed that the particle sizes of highly crystalline TS-1#0.1ACh zeolite reached 3.0 μm with a good Ti framework. Throughout the synthetic process, the growth rate of the crystals was accelerated by electrostatic interactions between the connected hydroxyl groups of the acetylcholine modifier and the negatively charged skeleton of the pre-zeolites. Furthermore, the TS-1#0.1ACh catalyst demonstrated maximum catalytic activity, good selectivity and high stability during epoxidation of allyl chloride. Importantly, the TS-1#0.1ACh catalyst was also highly versatile and effective with different unsaturated substrates. These findings may provide novel, easily separable and large TS-1 catalysts for efficient and clean industrial epoxidations of C=C double bonds.

关键词： size-controlled TS-1     crystal modifier     steam-assisted crystallization     epoxidation    

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Prediction of the flash points of alkanes by group bond contribution method using artificial neural networks

PAN Yong, JIANG Juncheng, WANG Zhirong

《化学科学与工程前沿（英文）》 2007年 第1卷 第4期   页码 390-394 doi: 10.1007/s11705-007-0071-z

摘要： A group bond contribution model using artificial neural networks, which had the high ability of nonlinear of prediction, was established to predict the flash points of alkanes. This model contained not only the information of group property but also connectivity in molecules. A set of 16 group bonds were used as input parameters of neural networks to study the correlation of molecular structures with flash points of 44 alkanes. The results showed that the predicted flash points were in good agreement with the experimental data that the absolute mean absolute error was 6.9 K and the absolute mean relative error was 2.29%, which were superior to those of traditional group contribution methods. The method can be used not only to reveal the quantitative correlation between flash points and molecular structures of alkanes but also to predict the flash points of organic compounds for chemical engineering.

关键词： information     nonlinear     quantitative correlation     superior     molecular    

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超高性能混凝土中钢纤维-基体界面粘结的研究 Review

邓毓琳, 张祖华, 史才军, 吴泽媚, 张超慧

《工程（英文）》 2023年 第22卷 第3期   页码 215-232 doi: 10.1016/j.eng.2021.11.019

摘要：

超高性能混凝土（UHPC）是一种相对较新的水泥混凝土复合材料，由于其优异的机械强度和耐久性，在基础设施建设中具有巨大的应用潜力。钢纤维与基体的界面粘结性能是决定UHPC其他力学性能的主要因素，包括抗拉、弯曲、抗压强度和破坏模式（断裂行为）。本文通过讨论并比较多种纤维拉拔测试方法和分析模型，全面综述了UHPC的纤维-基体粘结行为的研究进展；详细确定并讨论了影响纤维-基体粘结的参数，包括纤维的几何形状和方向、表面处理、基体的组成和强度。最后，基于现有研究，对未来UHPC增强方法和测试细节提出了建议。

关键词： 超高性能混凝土     界面粘结     钢纤维     拉拔行为    

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A systemic review of hydrogen supply chain in energy transition

《能源前沿（英文）》 2023年 第17卷 第1期   页码 102-122 doi: 10.1007/s11708-023-0861-0

摘要： Targeting the net-zero emission (NZE) by 2050, the hydrogen industry is drastically developing in recent years. However, the technologies of hydrogen upstream production, midstream transportation and storage, and downstream utilization are facing obstacles. In this paper, the development of hydrogen industry from the production, transportation and storage, and sustainable economic development perspectives were reviewed. The current challenges and future outlooks were summarized consequently. In the upstream, blue hydrogen is dominating the current hydrogen supply, and an implementation of carbon capture and sequestration (CCS) can raise its cost by 30%. To achieve an economic feasibility, green hydrogen needs to reduce its cost by 75% to approximately 2 /kg at the large scale. The research progress in the midterm sector is still in a preliminary stage, where experimental and theoretical investigations need to be conducted in addressing the impact of embrittlement, contamination, and flammability so that they could provide a solid support for material selection and large-scale feasibility studies. In the downstream utilization, blue hydrogen will be used in producing value-added chemicals in the short-term. Over the long-term, green hydrogen will dominate the market owing to its high energy intensity and zero carbon intensity which provides a promising option for energy storage. Technologies in the hydrogen industry require a comprehensive understanding of their economic and environmental benefits over the whole life cycle in supporting operators and policymakers.

关键词： hydrogen production     hydrogen transportation and storage     hydrogen economy     carbon capture and sequestration (CCS)     technology assessment    

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Recent advances of small-molecule fluorescent probes for detecting biological hydrogen sulfide

《化学科学与工程前沿（英文）》 2022年 第16卷 第1期   页码 34-63 doi: 10.1007/s11705-021-2050-1

摘要： H2S is well-known as a colorless, acidic gas, with a notoriously rotten-egg smell. It was recently revealed that H2S is also an endogenous signaling molecule that has important biological functions, however, most of its physiology and pathology remains elusive. Therefore, the enthusiasm for H2S research remains. Fluorescence imaging technology is an important tool for H2S biology research. The development of fluorescence imaging technology has realized the study of H2S in subcellular organelles, facilitated by the development of fluorescent probes. The probes reviewed in this paper were categorized according to their chemical mechanism of sensing and were divided into three groups: H2S reducibility-based probes, H2S nucleophilicity-based probes, and metal sulfide precipitation-based probes. The structure of the probes, their sensing mechanism, and imaging results have been discussed in detail. Moreover, we also introduced some probes for hydrogen polysulfides.

关键词： hydrogen sulfide     fluorescent probe     reducibility     nucleophilicity     copper sulfide precipitate     hydrogen polysulfides    

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Production of hydrogen from fossil fuel: A review

《能源前沿（英文）》 2023年 第17卷 第5期   页码 585-610 doi: 10.1007/s11708-023-0886-4

摘要： Production of hydrogen, one of the most promising alternative clean fuels, through catalytic conversion from fossil fuel is the most technically and economically feasible technology. Catalytic conversion of natural gas into hydrogen and carbon is thermodynamically favorable under atmospheric conditions. However, using noble metals as a catalyst is costly for hydrogen production, thus mandating non-noble metal-based catalysts such as Ni, Co, and Cu-based alloys. This paper reviews the various hydrogen production methods from fossil fuels through pyrolysis, partial oxidation, autothermal, and steam reforming, emphasizing the catalytic production of hydrogen via steam reforming of methane. The multicomponent catalysts composed of several non-noble materials have been summarized. Of the Ni, Co, and Cu-based catalysts investigated in the literature, Ni/Al2O3 catalyst is the most economical and performs best because it suppresses the coke formation on the catalyst. To avoid carbon emission, this method of hydrogen production from methane should be integrated with carbon capture, utilization, and storage (CCUS). Carbon capture can be accomplished by absorption, adsorption, and membrane separation processes. The remaining challenges, prospects, and future research and development directions are described.

关键词： methane     catalytic conversion     natural gas     hydrogen production     CCUS    

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标题 作者 时间 类型 操作

用经典力学计算氢分子的键长键能及力常数

陈景

期刊论文

从氢原子质子化模型计算H2+的结构参数

陈景

期刊论文

Laser ablation of block copolymers with hydrogen-bonded azobenzene derivatives

Jintang Huang, Youju Huang, Si Wu

期刊论文

Effect of embedment length of untreated natural fibres on the bond behaviour in cement mortar

Gudimella RAMAKRISHNA, Sriraman PRIYADHARSHINI

期刊论文

Study of bond strength between various grade of Ordinary Portland Cement (OPC) and Portland Pozzolane

A D POFALE, S P WANJARI

期刊论文

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

期刊论文

The effect of carbon nanotubes and polypropylene fibers on bond of reinforcing bars in strain resilient

Souzana P. TASTANI,Maria S. KONSTA-GDOUTOS,Stavroula J. PANTAZOPOULOU,Victor BALOPOULOS

期刊论文

Effect of bond enhancement using carbon nanotubes on flexural behavior of RC beams strengthened with

期刊论文

Supramolecular self-assembly of two-component systems comprising aromatic amides/Schiff base and tartaric acid

Xin Wang, Wei Cui, Bin Li, Xiaojie Zhang, Yongxin Zhang, Yaodong Huang

期刊论文

Controllable synthesis of a large TS-1 catalyst for clean epoxidation of a C=C double bond under mild

期刊论文

Prediction of the flash points of alkanes by group bond contribution method using artificial neural networks

PAN Yong, JIANG Juncheng, WANG Zhirong

期刊论文

超高性能混凝土中钢纤维-基体界面粘结的研究

邓毓琳, 张祖华, 史才军, 吴泽媚, 张超慧

期刊论文

A systemic review of hydrogen supply chain in energy transition

期刊论文

Recent advances of small-molecule fluorescent probes for detecting biological hydrogen sulfide

期刊论文

Production of hydrogen from fossil fuel: A review

期刊论文