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Mapping the structure-activity relationship of

Worawan PANPIPAT, Hasene KESKIN, Zheng GUO

《化学科学与工程前沿（英文）》 2015年 第9卷 第1期   页码 105-113 doi: 10.1007/s11705-015-1502-x

摘要： The phase behavior of twelve synthesized -sitosteryl fatty acid esters with acyl moieties with different chain lengths (C2:0-C18:0) and different degrees of unsaturation (C18:1-C18:3) were investigated in pure and mixed Langmuir monolayers with phospholipids. The surface-pressure isotherms showed that short chain -sitosteryl fatty acid esters gave smaller mean molecular areas and had decreased monolayer stability and the long chain steryl esters did not produce collapsed plateaus. All the steryl esters displayed strong condensing effects, but there was a pronounced structural dependency: medium chain esters (C8 and C10) were less efficient than short and long chain esters. Atomic force microscopy imaging demonstrated that monolayers mixed with dipalmitoyl phosphatidylcholine (DPPC) displayed both DPPC-rich and steryl lipid-rich domains. However, the height and area differences between the two phases and the roughness and morphologic patterns were very dependent on the steryl lipid concentrations as well as the length, the degree of unsaturation and the molecular conformations of the acyl segments. These findings not only provide a better understanding of the interactions between phytosteryl hydrophobic derivatives and biomembranes, but also may be of general use for the design and engineering of phytosterol structural derivations for specific food and pharmaceutical applications.

关键词： β-sitosteryl fatty acid esters     dipalmitoyl phosphatidylcholine     Langmuir monolayer     condensing effect     structure-activity relationship    

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Thermal transport properties of monolayer phosphorene: a mini-review of theoretical studies

Guangzhao QIN, Ming HU

《能源前沿（英文）》 2018年 第12卷 第1期   页码 87-96 doi: 10.1007/s11708-018-0513-y

摘要： Phosphorene, a two-dimensional (2D) elemental semiconductor with a high carrier mobility and intrinsic direct band gap, possesses fascinating chemical and physical properties distinctively different from other 2D materials. Its rapidly growing applications in nano-/opto-electronics and thermoelectrics call for fundamental understanding of the thermal transport properties. Considering the fact that there have been so many studies on the thermal transport in phosphorene, it is on emerging demand to have a review on the progress of previous studies and give an outlook on future work. In this mini-review, the unique thermal transport properties of phosphorene induced by the hinge-like structure are examined. There exists a huge deviation in the reported thermal conductivity of phosphorene in literature. Besides, the mechanism underlying the deviation is discussed by reviewing the effect of different functionals and cutoff distance in calculating the thermal transport properties of phosphorene. It is found that the (vdW) interactions play a key role in the formation of resonant bonding, which leads to long-ranged interactions. Taking into account of the vdW interactions and including the long-ranged interactions caused by the resonant bonding with large cutoff distance are important for getting the accurate and converged thermal conductivity of phosphorene. Moreover, a fundamental insight into the thermal transport is provided based on the review of resonant bonding in phosphorene. This mini-review summarizes the progress of the thermal transport in phosphorene and gives an outlook on future horizons, which would benefit the design of phosphorene based nano-electronics.

关键词： thermal transport     phosphorene     resonant bonding    

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On the monolayer dispersion behavior of Co3O4 on HZSM-5 support: designing applicable

《化学科学与工程前沿（英文）》 2023年 第17卷 第11期   页码 1741-1754 doi: 10.1007/s11705-023-2332-x

摘要： Based on monolayer dispersion theory, Co3O4/ZSM-5 catalysts with different loadings have been prepared for selective catalytic reduction of nitrogen oxides by ammonia. Co3O4 can spontaneously disperse on HZSM-5 support with a monolayer dispersion threshold of 0.061 mmol 100 m–2, equaling to a weight percentage around 4.5%. It has been revealed that the quantities of surface active oxygen (O2–) and acid sites are crucial for the reaction, which can adsorb and activate NOx and NH3 reactants effectively. Below the monolayer dispersion threshold, Co3O4 is finely dispersed as sub-monolayers or monolayers and in an amorphous state, which is favorable to generate the two kinds of active sites, hence promoting the performance of ammonia selective catalytic reduction of nitrogen oxide. However, the formation of crystalline Co3O4 above the capacity is harmful to the reaction performance. 4% Co3O4/ZSM-5, the catalyst close to the monolayer dispersion capacity, possesses the most abundant active O2– species and acidic sites, thereby demonstrating the best reaction performance in all the samples. It is proposed the optimal Co3O4/ZSM-5 catalyst can be prepared by loading the capacity amount of Co3O4 onto HZSM-5 support.

关键词： Co3O4/ZSM-5     NOx-SCR by NH3     monolayer dispersion threshold effect     surface acid sites     surface active O2– anions    

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Biosorption of Direct Black 38 by dried anaerobic granular sludge

WANG Xuejiang, XIA Siqing, ZHAO Jianfu

《环境科学与工程前沿（英文）》 2008年 第2卷 第2期   页码 198-202 doi: 10.1007/s11783-008-0031-y

摘要： The biosorption of Direct Black 38 by dried anaerobic granular sludge in a batch system under specific temperatures and initial pH was investigated. The adsorption reaction is pH dependent with higher removal at low pH. The adsorption equilibrium data fit very well with both Langmuir and Freundlich models in the concentration range of Direct Black 38 at all chosen temperatures. The adsorption parameters show that the adsorption of Direct Black 38 is an endothermic and more effective process at high temperatures. The kinetics of adsorption was found to be second order and adsorption rate constants increased with increasing temperature. Activation energy was determined as 26.8 kJ/mol for the process. This suggests that the adsorption of Direct Black 38 by dried anaerobic granular sludge is chemically controlled.

关键词： Langmuir     kJ/mol     temperature     removal     Freundlich    

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Investigation of carbon dioxide photoreduction process in a laboratory-scale photoreactor by computational fluid dynamic and reaction kinetic modeling

《化学科学与工程前沿（英文）》 2022年 第16卷 第7期   页码 1149-1163 doi: 10.1007/s11705-021-2096-0

摘要： The production of solar fuels via the photoreduction of carbon dioxide to methane by titanium oxide is a promising process to control greenhouse gas emissions and provide alternative renewable fuels. Although several reaction mechanisms have been proposed, the detailed steps are still ambiguous, and the limiting factors are not well defined. To improve our understanding of the mechanisms of carbon dioxide photoreduction, a multiphysics model was developed using COMSOL. The novelty of this work is the computational fluid dynamic model combined with the novel carbon dioxide photoreduction intrinsic reaction kinetic model, which was built based on three-steps, namely gas adsorption, surface reactions and desorption, while the ultraviolet light intensity distribution was simulated by the Gaussian distribution model and Beer-Lambert model. The carbon dioxide photoreduction process conducted in a laboratory-scale reactor under different carbon dioxide and water moisture partial pressures was then modeled based on the intrinsic kinetic model. It was found that the simulation results for methane, carbon monoxide and hydrogen yield match the experiments in the concentration range of 10−4 mol·m–3 at the low carbon dioxide and water moisture partial pressure. Finally, the factors of adsorption site concentration, adsorption equilibrium constant, ultraviolet light intensity and temperature were evaluated.

关键词： carbon dioxide photoreduction     computational fluid dynamic simulation     kinetic model     Langmuir adsorption    

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Mechanism of methanol decomposition on the Pd/WC(0001) surface unveiled by first-principles calculations

Jinhua Zhang, Yuanbin She

《化学科学与工程前沿（英文）》 2020年 第14卷 第6期   页码 1052-1064 doi: 10.1007/s11705-019-1908-y

摘要： In this study, the decomposition of methanol into the CO and H species on the Pd/tungsten carbide (WC)(0001) surface is systematically investigated using periodic density functional theory (DFT) calculations. The possible reaction pathways and intermediates are determined. The results reveal that saturated molecules, i.e., methanol and formaldehyde, adsorb weakly on the Pd/WC(0001) surface. Both CO and H prefer three-fold sites, with adsorption energies of ‒1.51 and ‒2.67 eV, respectively. On the other hand, CH O stably binds at three-fold and bridge sites, with an adsorption energy of ‒2.58 eV. However, most of the other intermediates tend to adsorb to the surface with the carbon and oxygen atoms in their sp and hydroxyl-like configurations, respectively. Hence, the C atom of CH OH preferentially attaches to the top sites, CHOH and CH O adsorb at the bridge sites, while COH and CHO occupy the three-fold sites. The DFT calculations indicate that the rupture of the initial C–H bond promotes the decomposition of CH OH and CH OH, whereas in the case of CHOH, O–H bond scission is favored over the C–H bond rupture. Thus, the most probable methanol decomposition pathway on the Pd/WC(0001) surface is CH OH → CH OH → -CHOH → CHO → CO. The present study demonstrates that the synergistic effect of WC (as carrier) and Pd (as catalyst) alters the CH OH decomposition pathway and reduces the noble metal utilization.

关键词： density functional theory     methanol     direct methanol fuel cells     WC(0001)-supported Pd monolayer     decomposition mechanism    

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Ultra-precision ductile grinding of BK7 using super abrasive diamond wheel

ZHAO Qingliang, Brinksmeier Ekkard, Riemer Oltmann, Rickens Kai

《机械工程前沿（英文）》 2007年 第2卷 第3期   页码 350-355 doi: 10.1007/s11465-007-0061-3

摘要： In this paper, a novel conditioning technique using copper bonded diamond grinding wheels of 91 yD grain size and electrolytic in-process dressing (ELID) is first developed to precisely and effectively condition a nickel-electroplated monolayer coarse-grained diamond grinding wheel of 151 μm grain size. Under optimised conditioning parameters, the super abrasive diamond wheel was well conditioned in terms of a minimized run-out error and flattened diamond grain surfaces of constant peripheral envelope. The conditioning force was monitored by a force transducer, while the modified wheel surface status was in-situ monitored by a coaxial optical distance measurement system. Finally, the grinding experiment on BK7 was conducted using the well-conditioned wheel with the corresponding surface morphology and subsurface damage measured by atomic force microscope (AFM) and scanning electric microscope (SEM), respectively. The experimental result shows that the newly developed conditioning technique is applicable and feasible to ductile grinding optical glass featuring nano scale surface roughness, indicating the potential of super abrasive diamond wheels in ductile machining brittle materials.

关键词： ELID     peripheral     electrolytic in-process     nickel-electroplated monolayer     measurement    

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一种基于Caco-2细胞单层膜的筛选抵抗特定代谢性疾病益生菌的模型 Article

刘阳, 彭江, 朱诗雅, 于雷雷, 田丰伟, 赵建新, 张灏, 陈卫, 翟齐啸

《工程（英文）》 2023年 第25卷 第6期   页码 222-233 doi: 10.1016/j.eng.2022.02.014

摘要：

最近的研究揭示了益生菌在缓解与肠道屏障功能障碍相关的代谢疾病方面的潜力。然而，目前还没有一种能高效筛选抵抗特定代谢疾病益生菌菌株的模型。本研究采用肿瘤坏死因子（TNF-α）和酒精处理的Caco-2细胞单层膜模型，评价了139株乳杆菌在体外对肠道屏障功能的影响。然后，我们选择了11株对肠道屏障具有不同调节能力的乳杆菌菌株，进一步在体内评价了它们对卵巢切除引起的骨质疏松症或慢性酒精性肝损伤的作用效果。体外细胞模型和体内动物模型数据的关联性分析显示，两种疾病模型下的Pearson系数分别为0.82和－0.97，表明使用体外细胞模型模拟益生菌在体内的保护作用是可靠的。本研究建立了一种基于Caco-2细胞单层膜模型的体外方法，用于高效筛选可以抵抗特定代谢疾病（如骨质疏松症和慢性酒精性肝病）的益生菌。

关键词： 乳杆菌     肠道屏障     Caco-2细胞     筛选模型     代谢性疾病    

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标题 作者 时间 类型 操作

Mapping the structure-activity relationship of

Worawan PANPIPAT, Hasene KESKIN, Zheng GUO

期刊论文

Thermal transport properties of monolayer phosphorene: a mini-review of theoretical studies

Guangzhao QIN, Ming HU

期刊论文

On the monolayer dispersion behavior of Co3O4 on HZSM-5 support: designing applicable

期刊论文

Biosorption of Direct Black 38 by dried anaerobic granular sludge

WANG Xuejiang, XIA Siqing, ZHAO Jianfu

期刊论文

Investigation of carbon dioxide photoreduction process in a laboratory-scale photoreactor by computational fluid dynamic and reaction kinetic modeling

期刊论文

Mechanism of methanol decomposition on the Pd/WC(0001) surface unveiled by first-principles calculations

Jinhua Zhang, Yuanbin She

期刊论文

Ultra-precision ductile grinding of BK7 using super abrasive diamond wheel

ZHAO Qingliang, Brinksmeier Ekkard, Riemer Oltmann, Rickens Kai

期刊论文

一种基于Caco-2细胞单层膜的筛选抵抗特定代谢性疾病益生菌的模型

刘阳, 彭江, 朱诗雅, 于雷雷, 田丰伟, 赵建新, 张灏, 陈卫, 翟齐啸

期刊论文