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Development, applications and challenges of ReaxFF reactive force field in molecular simulations

You Han, Dandan Jiang, Jinli Zhang, Wei Li, Zhongxue Gan, Junjie Gu

《化学科学与工程前沿（英文）》 2016年第10卷第1期页码 16-38 doi: 10.1007/s11705-015-1545-z

摘要： As an advanced and new technology in molecular simulation fields, ReaxFF reactive force field has been developed and widely applied during the last two decades. ReaxFF bridges the gap between quantum chemistry (QC) and non-reactive empirical force field based molecular simulation methods, and aims to provide a transferable potential which can describe many chemical reactions with bond formation and breaking. This review presents an overview of the development and applications of ReaxFF reactive force field in the fields of reaction processes, biology and materials, including (1) the mechanism studies of organic reactions under extreme conditions (like high temperatures and pressures) related with high-energy materials, hydrocarbons and coals, (2) the structural properties of nanomaterials such as graphene oxides, carbon nanotubes, silicon nanowires and metal nanoparticles, (3) interfacial interactions of solid-solid, solid-liquid and biological/inorganic surfaces, (4) the catalytic mechanisms of many types of metals and metal oxides, and (5) electrochemical mechanisms of fuel cells and lithium batteries. The limitations and challenges of ReaxFF reactive force field are also mentioned in this review, which will shed light on its future applications to a wider range of chemical environments.

关键词： ReaxFF reaction mechanism nanomaterials interfacial interaction catalyst fuel cell

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Methodologies for chemical utilization of CO

Liangnian HE, Ya Du, Chengxia MIAO, Jinquan WANG, Xiaoyong DOU, Ying WU

《化学科学与工程前沿（英文）》 2009年第3卷第2期页码 224-228 doi: 10.1007/s11705-009-0067-y

摘要： The reactions of CO with oxirane to produce cyclic carbonate, and with aziridine to afford oxazolidine have been of interest as a useful method for its fixation by a chemical process. Highly efficient processesemploying recyclable CO -phlilic homogeneous catalyst were devised for environmentally benign synthesis of cyclic carbonates and oxazolidinones under supercritical CO without any organic solvent. These processes represent pathways for greener chemical fixations of CO to afford industrial useful materials such as organic carbonates and oxazolidinones with great potential applications.

关键词： carbon dioxide chemical utilization molecular catalyst carbonate oxazolidinone

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Modeling nanostructured catalyst layer in PEMFC and catalyst utilization

Jiejing ZHANG, Pengzhen CAO, Li XU, Yuxin WANG

《化学科学与工程前沿（英文）》 2011年第5卷第3期页码 297-302 doi: 10.1007/s11705-011-1201-1

摘要： A lattice model of the nanoscaled catalyst layer structure in proton exchange membrane fuel cells (PEMFC) was established by Monte Carlo method. The model takes into account all the four components in a typical PEMFC catalyst layer: platinum (Pt), carbon, ionomer and pore. The elemental voxels in the lattice were set fine enough so that each average sized Pt particulate in Pt/C catalyst can be represented. Catalyst utilization in the modeled catalyst layer was calculated by counting up the number of facets of Pt voxels where “three phase contact” are met. The effects of some factors, including porosity, ionomer content, Pt/C particle size and Pt weight percentage in the Pt/C catalyst, on catalyst utilization were investigated and discussed.

关键词： catalyst layer PEM fuel cell lattice model Monte Carlo method catalyst utilization

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Special issue on “Molecular Sensors and Molecular Logic Gates”

Luling Wu , Tony D. James

《化学科学与工程前沿（英文）》 2022年第16卷第1期页码 1-3 doi: 10.1007/s11705-021-2134-y

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Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular

《化学科学与工程前沿（英文）》 2022年第16卷第2期页码 168-182 doi: 10.1007/s11705-021-2056-8

摘要： Direct application of bio-oil from fast pyrolysis as a fuel has remained a challenge due to its undesirable attributes such as low heating value, high viscosity, high corrosiveness and storage instability. Solvent addition is a simple method for circumventing these disadvantages to allow further processing and storage. In this work, computer-aided molecular design tools were developed to design optimal solvents to upgrade bio-oil whilst having low environmental impact. Firstly, target solvent requirements were translated into measurable physical properties. As different property prediction models consist different levels of structural information, molecular signature descriptor was used as a common platform to formulate the design problem. Because of the differences in the required structural information of different property prediction models, signatures of different heights were needed in formulating the design problem. Due to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular design problem increases with the height of signatures. Thus, a multi-stage framework was developed by developing consistency rules that restrict the number of higher-order signatures. Finally, phase stability analysis was conducted to evaluate the stability of the solvent-oil blend. As a result, optimal solvents that improve the solvent-oil blend properties while displaying low environmental impact were identified.

关键词： computer-aided molecular design bio-oil additives molecular signature descriptor

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Progress on molecular biomarkers and classification of malignant gliomas

null

《医学前沿（英文）》 2013年第7卷第2期页码 150-156 doi: 10.1007/s11684-013-0267-1

摘要：

Gliomas are the most common primary intracranial tumors in adults. Anaplastic gliomas (WHO grade III) and glioblastomas (WHO grade IV) represent the major groups of malignant gliomas in the brain. Several diagnostic, predictive, and prognostic biomarkers for malignant gliomas have been reported over the last few decades, and these markers have made great contributions to the accuracy of diagnosis, therapeutic decision making, and prognosis of patients. However, heterogeneity in patient outcomes may still be observed, which highlights the insufficiency of a classification system based purely on histopathology. Great efforts have been made to incorporate new information about the molecular landscape of gliomas into novel classifications that may potentially guide treatment. In this review, we summarize three distinctive biomarkers, three most commonly altered pathways, and three classifications based on microarray data in malignant gliomas.

关键词： malignant glioma molecular biomarker IDH1 MGMT molecular classification

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Molecular classification and molecular targeted therapy of cancer

null

《医学前沿（英文）》 2013年第7卷第2期页码 147-149 doi: 10.1007/s11684-013-0274-2

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Oxidant or catalyst for oxidation?

Jianzhi Huang, Huichun Zhang

《环境科学与工程前沿（英文）》 2019年第13卷第5期 doi: 10.1007/s11783-019-1158-8

摘要： Manganese oxides (MnOx) have been demonstrated to be effective materials to activate Oxone (i.e., PMS) to degrade various contaminants. However, the contribution of direct oxidation by MnOx to the total contaminant degradation under acidic conditions was often neglected in the published work, which has resulted in different and even conflicting interpretations of the reaction mechanisms. Here, the role of MnOx (as both oxidants and catalysts) in the activation of Oxone was briefly discussed. The findings offered new insights into the reaction mechanisms in PMS-MnOx and provided a more accurate approach to examine contaminant degradation for water/wastewater treatment.

关键词： Peroxymonosulfate Manganese oxides Catalyst Oxidant

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Monte Carlo simulation of the PEMFC catalyst layer

WANG Hongxing, CAO Pengzhen, WANG Yuxin

《化学科学与工程前沿（英文）》 2007年第1卷第2期页码 146-150 doi: 10.1007/s11705-007-0027-3

摘要： The performance of the polymer electrolyte membrane fuel cell (PEMFC) is greatly controlled by the structure of the catalyst layer. Low catalyst utilization is still a significant obstacle to the commercialization of the PEMFC. In order to get a fundamental understanding of the electrode structure and to find the limiting factor in the low catalyst utilization, it is necessary to develop the mechanical model on the effect of catalyst layer structure on the catalyst utilization and the performance of the PEMFC. In this work, the structure of the catalyst layer is studied based on the lattice model with the Monte Carlo simulation. The model can predict the effects of some catalyst layer components, such as Pt/C catalyst, electrolyte and gas pores, on the utilization of the catalyst and the cell performance. The simulation result shows that the aggregation of conduction grains can greatly affect the degree of catalyst utilization. The better the dispersion of the conduction grains, the larger the total effective area of the catalyst is. To achieve higher utilization, catalyst layer components must be distributed by means of engineered design, which can prevent aggregation.

关键词： catalyst utilization PEMFC commercialization Pt/C catalyst conduction

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Dendritic BiVO4 decorated with MnOx co-catalyst as an efficient hierarchical catalyst for photocatalytic

Jin Yang, Xuelian Liu, Hongbin Cao, Yanchun Shi, Yongbing Xie, Jiadong Xiao

《化学科学与工程前沿（英文）》 2019年第13卷第1期页码 185-191 doi: 10.1007/s11705-018-1713-z

摘要： An appropriate co-catalyst can significantly promote the photocatalytic efficacy, but this has been seldom studied in the visible-light photocatalysis combined with ozone, namely photocatalytic ozonation. In this work, a dendritic bismuth vanadium tetraoxide (BiVO ) material composited with highly dispersed MnO nanoparticles was synthesized, and its catalytic activity is 86.6% higher than bare BiVO in a visible light and ozone combined process. Catalytic ozonation experiments, ultra-violet-visible (UV-Vis) diffuse reflectance spectra and photoluminescence spectra jointly indicate that MnO plays a triple role in this process. MnO strengthens the light adsorption and promotes the charge separation on the composite material, and it also shows good activity in catalytic ozonation. The key reactive species in this process is ·OH, and various pathways for its generation in this process is proposed. This work provides a new direction of catalyst preparation and pushes forward the application of photocatalytic ozonation in water treatment.

关键词： manganese oxide bismuth vanadium tetraoxide photocatalytic ozonation hydroxyl radical co-catalyst

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Insight into the promotion mechanism of activated carbon on the monolithic honeycomb red mud catalyst

《环境科学与工程前沿（英文）》 2021年第15卷第5期 doi: 10.1007/s11783-020-1337-7

摘要：

• Activated carbon was proposed to be an efficient accelerant for molded red mud catalyst.

关键词： NO_x Selective catalytic reduction Iron-based catalyst Red mud Monolithic catalyst Activated carbon

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分子电子学的发展 Review

Paven Thomas Mathew, 房丰洲

《工程（英文）》 2018年第4卷第6期页码 760-771 doi: 10.1016/j.eng.2018.11.001

摘要：

分子电子学（moletronics）是用分子作为单元对分子电子学器件进行装配。这是一个包含物理、化学、材料科学及工程等学科的多学科交叉领域。分子电子学致力于使硅元件尺寸进一步减小。科学家已经在等效分子器件方面进行了诸多探索性研究。分子电子学在电子以及光子应用中逐渐产生影响，如导电聚合物、光色材料、有机超导体、电致变色材料等。为了满足减小硅片尺寸的需求，研究人员有必要将这种新型技术引入到分子层面。虽然分子层面仪器的实验验证和建模分析是一项艰巨的任务，但分子电子学领域依然出现了突破性进展。本文将对不同分子器件和潜在的适用于不同器件的分子应用结合起来进行讨论，如分子晶体管、分子二极管、分子电容、分子导线和分子绝缘体等。本文简要讨论未来的发展趋势以及介绍各种基于石墨烯已取得一定研究成果的分子仪器。

关键词：分子电子学分子晶体管分子二极管分子电容器分子导线石墨烯

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Direct synthesis of diphenyl carbonate over heterogeneous catalyst: effects of structure of substitutedperovskite carrier on the catalyst activities

WU Guangwen, JIN Fang, WU Yuxin, ZHANG Guangxu, LI Dinghuo, WANG Cunwen, MA Peisheng

《化学科学与工程前沿（英文）》 2007年第1卷第1期页码 59-64 doi: 10.1007/s11705-007-0012-x

摘要： The perovskite-type compound LaMnO was substituted for the part of La in position A and for the part of Mn in position B by citrate method. The phases were detected by X-ray diffraction. Powder morphologies were scanned by scanning electron microscopy. The valence of atoms was determined by X-ray photoelectron spectroscopy. It was found that the perovskite can form crystal defect and increase the proportion of high valence B element by doping. Active component Pd was loaded on various perovskite supports for synthesis of diphenyl carbonate. The results showed that the activities of catalysts in which supports have crystal defect by substitution were higher. It can be concluded that perovskite with defect structure by doping could lead to the formation of oxygen vacancy where the lattice oxygen became exchangeable with the oxygen gas. Also, this improved the redox process of the carrier by transferring electrons and activities of catalysts.

关键词： photoelectron spectroscopy diphenyl carbonate proportion diffraction perovskite

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Molecular size characterization of heavy oil fractions in vacuum and solution by molecular dynamic simulation

Wenpo REN, Honggang CHEN, Chaohe YANG, Honghong SHAN,

《化学科学与工程前沿（英文）》 2010年第4卷第3期页码 250-256 doi: 10.1007/s11705-009-0281-7

摘要： Two kinds of heavy oils were fractionated into eight fractions by Liquid-Solid Adsorption Chromatography, respectively, and samples were collected to measure properties. According to the elemental analysis, molecular weight and H-NMR data, average molecular structures of polycyclic aromatic and heavy resin were constructed with improved Brown-Ladner (B-L) method and several corrections. And then, the most stable conformations of polycyclic aromatic and heavy resin in vacuum and toluene solution were obtained by molecular dynamic simulation, and the molecular size was gotten via the radius of gyration analysis. The results showed that the radius of gyration of polycyclic aromatic and heavy resin was 0.55–0.70 nm in vacuum and 0.60–0.90 nm in toluene solution. With molecular weight increasing, the molecular size in vacuum and toluene solution also increased. Due to the swelling behavior of solvent, the alkyl side chains of heavy oil molecule in solution were more stretched. Thus, the molecular size in toluene solution was larger than that in vacuum.

关键词： dynamic simulation molecular dynamic behavior molecule Adsorption Chromatography

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Pd nano-catalyst supported on biowaste-derived porous nanofibrous carbon microspheres for efficient catalysis

《化学科学与工程前沿（英文）》 2023年第17卷第9期页码 1289-1300 doi: 10.1007/s11705-023-2299-7

摘要： Environmental pollution caused by the presence of aromatic aldehydes and dyes in wastewater is a serious global concern. An effective strategy for the removal of these pollutants is their catalytic conversion, possibly to valuable compounds. Therefore, the design of efficient, stable and long-lifetime catalysts is a worthwhile research goal. Herein, we used nanofibrous carbon microspheres (NCM) derived from the carbohydrate chitin present in seafood waste, and characterized by interconnected nanofibrous networks and N/O-containing groups, as carriers for the manufacture of a highly dispersed, efficient and stable Pd nano-catalyst (mean diameter ca. 2.52 nm). Importantly, the carbonised chitin’s graphitized structure, defect presence and large surface area could promote the transport of electrons between NCM and Pd, thereby endowing NCM supported Pd catalyst with high catalytic activity. The NCM supported Pd catalyst was employed in the degradation of some representative dyes and the chemoselective hydrogenation of aromatic aldehydes; this species exhibited excellent catalytic activity and stability, as well as applicability to a broad range of aromatic aldehydes, suggesting its potential use in green industrial catalysis.

关键词： biowaste chitin nanofibrous palladium nano-catalyst catalysis