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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

Frontiers of Chemical Science and Engineering 2016, Volume 10, Issue 1,   Pages 16-38 doi: 10.1007/s11705-015-1545-z

Abstract: As an advanced and new technology in molecular simulation fields, ReaxFF reactive force field has beenReaxFF bridges the gap between quantum chemistry (QC) and non-reactive empirical force field based molecular

Keywords： 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

Frontiers of Chemical Science and Engineering 2009, Volume 3, Issue 2,   Pages 224-228 doi: 10.1007/s11705-009-0067-y

Abstract: Highly efficient processesemploying recyclable CO -phlilic homogeneous catalyst were devised for environmentally

Keywords： 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

Frontiers of Chemical Science and Engineering 2011, Volume 5, Issue 3,   Pages 297-302 doi: 10.1007/s11705-011-1201-1

Abstract: A lattice model of the nanoscaled catalyst layer structure in proton exchange membrane fuel cells (PEMFCThe model takes into account all the four components in a typical PEMFC catalyst layer: platinum (Pt)elemental voxels in the lattice were set fine enough so that each average sized Pt particulate in Pt/C catalystCatalyst utilization in the modeled catalyst layer was calculated by counting up the number of facets, on catalyst utilization were investigated and discussed.

Keywords： 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

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 1,   Pages 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

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 2,   Pages 168-182 doi: 10.1007/s11705-021-2056-8

Abstract: In this work, computer-aided molecular design tools were developed to design optimal solvents to upgradeAs different property prediction models consist different levels of structural information, molecularDue to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular

Keywords： computer-aided molecular design     bio-oil additives     molecular signature descriptor    

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Progress on molecular biomarkers and classification of malignant gliomas

Chuanbao Zhang, Zhaoshi Bao, Wei Zhang, Tao Jiang

Frontiers of Medicine 2013, Volume 7, Issue 2,   Pages 150-156 doi: 10.1007/s11684-013-0267-1

Abstract: Great efforts have been made to incorporate new information about the molecular landscape of gliomas

Keywords： malignant glioma     molecular biomarker     IDH1     MGMT     molecular classification    

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Molecular classification and molecular targeted therapy of cancer

Miao Xu, Jianyong Shao, Yixin Zeng

Frontiers of Medicine 2013, Volume 7, Issue 2,   Pages 147-149 doi: 10.1007/s11684-013-0274-2

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Oxidant or catalyst for oxidation?

Jianzhi Huang, Huichun Zhang

Frontiers of Environmental Science & Engineering 2019, Volume 13, Issue 5, doi: 10.1007/s11783-019-1158-8

Abstract: 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.

Keywords： Peroxymonosulfate     Manganese oxides     Catalyst     Oxidant    

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Monte Carlo simulation of the PEMFC catalyst layer

WANG Hongxing, CAO Pengzhen, WANG Yuxin

Frontiers of Chemical Science and Engineering 2007, Volume 1, Issue 2,   Pages 146-150 doi: 10.1007/s11705-007-0027-3

Abstract: of the polymer electrolyte membrane fuel cell (PEMFC) is greatly controlled by the structure of the catalystLow catalyst utilization is still a significant obstacle to the commercialization of the PEMFC.on the catalyst utilization and the performance of the PEMFC.The model can predict the effects of some catalyst layer components, such as Pt/C catalyst, electrolyteand gas pores, on the utilization of the catalyst and the cell performance.

Keywords： 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

Frontiers of Chemical Science and Engineering 2019, Volume 13, Issue 1,   Pages 185-191 doi: 10.1007/s11705-018-1713-z

Abstract: An appropriate co-catalyst can significantly promote the photocatalytic efficacy, but this has been seldomThis work provides a new direction of catalyst preparation and pushes forward the application of photocatalytic

Keywords： 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

Frontiers of Environmental Science & Engineering 2021, Volume 15, Issue 5, doi: 10.1007/s11783-020-1337-7

Abstract: ListItem>

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

Keywords： NOx     Selective catalytic reduction     Iron-based catalyst     Red mud     Monolithic catalyst    

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Advances in Molecular Electronics: A Brief Review Review

Paven Thomas Mathew, Fengzhou Fang

Engineering 2018, Volume 4, Issue 6,   Pages 760-771 doi: 10.1016/j.eng.2018.11.001

Abstract:

The field of molecular electronics, also known as moletronics, deals with the assembly of molecularNovel research has been performed in developing electrical-equivalent molecular components.Since there is a need to reduce the size of the silicon chip, attaining such technology at the molecularAlthough the experimental verification and modeling of molecular devices present a daunting task, vitalThis article combines an overview of various molecular components, such as molecular transistors, diodes

Keywords： Moletronics     Molecular transistor     Molecular diode     Molecular capacitor     Molecular wire     Graphene    

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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

Frontiers of Chemical Science and Engineering 2007, Volume 1, Issue 1,   Pages 59-64 doi: 10.1007/s11705-007-0012-x

Abstract: 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.

Keywords： 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,

Frontiers of Chemical Science and Engineering 2010, Volume 4, Issue 3,   Pages 250-256 doi: 10.1007/s11705-009-0281-7

Abstract: According to the elemental analysis, molecular weight and H-NMR data, average molecular structures ofconformations of polycyclic aromatic and heavy resin in vacuum and toluene solution were obtained by moleculardynamic simulation, and the molecular size was gotten via the radius of gyration analysis.With molecular weight increasing, the molecular size in vacuum and toluene solution also increased.Thus, the molecular size in toluene solution was larger than that in vacuum.

Keywords： 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

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 9,   Pages 1289-1300 doi: 10.1007/s11705-023-2299-7

Abstract: O-containing groups, as carriers for the manufacture of a highly dispersed, efficient and stable Pd nano-catalystarea could promote the transport of electrons between NCM and Pd, thereby endowing NCM supported Pd catalystThe NCM supported Pd catalyst was employed in the degradation of some representative dyes and the chemoselective

Keywords： biowaste chitin     nanofibrous     palladium     nano-catalyst     catalysis    

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Title Author Date Type Operation

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

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

Journal Article

Methodologies for chemical utilization of CO

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

Journal Article

Modeling nanostructured catalyst layer in PEMFC and catalyst utilization

Jiejing ZHANG, Pengzhen CAO, Li XU, Yuxin WANG

Journal Article

Special issue on “Molecular Sensors and Molecular Logic Gates”

Luling Wu , Tony D. James

Journal Article

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

Journal Article

Progress on molecular biomarkers and classification of malignant gliomas

Chuanbao Zhang, Zhaoshi Bao, Wei Zhang, Tao Jiang

Journal Article

Molecular classification and molecular targeted therapy of cancer

Miao Xu, Jianyong Shao, Yixin Zeng

Journal Article

Oxidant or catalyst for oxidation?

Jianzhi Huang, Huichun Zhang

Journal Article

Monte Carlo simulation of the PEMFC catalyst layer

WANG Hongxing, CAO Pengzhen, WANG Yuxin

Journal Article

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

Journal Article

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

Journal Article

Advances in Molecular Electronics: A Brief Review

Paven Thomas Mathew, Fengzhou Fang

Journal Article

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

Journal Article

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

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

Journal Article

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

Journal Article