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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 molecularThis review presents an overview of the development and applications of ReaxFF reactive force field inThe limitations and challenges of ReaxFF reactive force field are also mentioned in this review, which

Keywords： ReaxFF reaction mechanism nanomaterials interfacial interaction catalyst fuel cell

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formation mechanisms in the cathode-electrolyte interface layer of lithium manganese oxide batteries from reactiveforce field (ReaxFF) based molecular dynamics

Sahithya REDDIVARI, Christian LASTOSKIE, Ruofei WU, Junliang ZHANG

Frontiers in Energy 2017, Volume 11, Issue 3, Pages 365-373 doi: 10.1007/s11708-017-0500-8

Abstract: To bridge this knowledge gap, reactive force field (ReaxFF) based molecular dynamics was applied to investigateReaction products predicted by ReaxFF-based MD are in agreement with experimentally identified cathode-electrolyte

Keywords： lithium manganese oxide batteries reactive force field (ReaxFF) cathode-electrolyte interface layer molecular

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styrene-butadiene-styrene copolymer on the aging resistance of asphalt: An atomistic understanding from reactive

Frontiers of Structural and Civil Engineering 2021, Volume 15, Issue 5, Pages 1261-1276 doi: 10.1007/s11709-021-0761-5

Abstract: mechanism, we explored the aging characteristics of base asphalt and SBS-modified asphalt by reaction forcefield (ReaxFF) and classical molecular dynamics simulations.

Keywords： SBS asphalt oxidative aging asphalt hardening ReaxFF molecular dynamics

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Validation of polarizable force field parameters for nucleic acids by inter-molecular interactions

Liaoran Cao,Hong Ren,Jing Miao,Wei Guo,Yan Li,Guohui Li

Frontiers of Chemical Science and Engineering 2016, Volume 10, Issue 2, Pages 203-212 doi: 10.1007/s11705-016-1572-4

Abstract: structural and thermodynamic properties of nucleic acids has long been a challenge in the development of forcePolarizable force fields are a new generation of potential functions to take charge redistribution andfield, and conventional non-polarizable AMBER99sb and CHARMM36 force fields.Although the test is not sufficient to prove the reliability of the polarizable force field, the resultsfield parameterization.

Keywords： nucleic acid polarizable force field AMOEBA

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Atomistic understanding of interfacial processing mechanism of silicon in water environment: A ReaxFF

Frontiers of Mechanical Engineering 2021, Volume 16, Issue 3, Pages 570-579 doi: 10.1007/s11465-021-0642-6

Abstract: Herein, reactive force field simulations are utilized to study the interfacial process between silicon

Keywords： silicon ReaxFF molecular dynamics friction damage

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The zero-point energy of vibration and the Casimir force

Huang Zhixun

Strategic Study of CAE 2008, Volume 10, Issue 5, Pages 63-69

Abstract: sheets very close together in vacuum, we'll find they attract each other with a small but measurable forceAll scientists agree that such a force does exist, but the trouble is physicists can't agree on whatanomalous phenomena in nature or at laboratories could be explained by the Casimir effect and the torsion field

Keywords： zero-point energy zero-point field energy of vacuum Casimir force theory of torsion field

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A New Method for Inferencing and Representing a Workpiece Residual Stress Field Using Monitored DeformationForce Data

Zhiwei Zhao,Changqing Liu,Yingguang Li,James Gao

Engineering 2023, Volume 22, Issue 3, Pages 49-59 doi: 10.1016/j.eng.2022.07.018

Abstract: that must meet high-precision requirements, accurately measuring and predicting the residual stress fieldExisting technologies for measuring the residual stress field are either strain-based measurement methodsIn the proposed method, the residual stress field of a workpiece is inferred based on the characteristicsof the deformation forces that reflect the overall effect of the unbalanced residual stress field afterThe relationship between deformation forces and the residual stress field is modeled based on the principle

Keywords： Residual stress field Precision manufacturing Deformation force Inverse problem In situ measurement

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Review: Tip-based vibrational spectroscopy for nanoscale analysis of emerging energy materials

Amun JARZEMBSKI, Cedric SHASKEY, Keunhan PARK

Frontiers in Energy 2018, Volume 12, Issue 1, Pages 43-71 doi: 10.1007/s11708-018-0524-8

Abstract: However, diffraction of light fundamentally limits the spatial resolution of far-field vibrational spectroscopyenable the nanoscale characterization of emerging energy materials, which has not been possible with far-fieldOptical scattering methods based on scanning near-field optical microscopy (SNOM) correlate the spectrumof scattered near-field light with molecular vibrational modes.sensitivity in detecting tip-sample force interactions.

Keywords： vibrational spectroscopy atomic force microscopy photo-thermal induced resonance scanning near-fieldoptical microscopy tip-enhanced Raman spectroscopy photo-induced force microscopy molecular resonances

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Design and optimization of reactive distillation: a review

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 6, Pages 799-818 doi: 10.1007/s11705-021-2128-9

Abstract: Reactive distillation process, a representative process intensification technology, has been widely appliedHowever, due to the strong interaction between reaction and separation, the extension of reactive distillationTo overcome this problem, the design and optimization of reactive distillation have been widely studiedand illustrated for plenty of reactive mixtures over the past three decades.These design and optimization methods of the reactive distillation process are classified into three

Keywords： reactive distillation process intensification design method reactive phase diagram optimization algorithm

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Passive convergence-permeable reactive barrier (PC-PRB): An effective configuration to enhance hydraulic

Frontiers of Environmental Science & Engineering 2022, Volume 16, Issue 12, doi: 10.1007/s11783-022-1591-y

Abstract:

● A novel PRB configuration based on passive convergent flow effect was proposed.

Keywords： Passive convergence-permeable reactive barrier (PC-PRB) Permeable reactive barrier configuration Numerical

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Modeling limit force capacities of high force to volume lead extrusion dampers

Frontiers of Structural and Civil Engineering 2021, Volume 15, Issue 3, Pages 609-622 doi: 10.1007/s11709-021-0724-x

Abstract: Small volumetric sizes and high force capacities define high-force-to-volume (HF2V) devices, which canHowever, the design of such devices for specific force capacities has proven difficult based on the complexitiesThis study developed upper- and lower-bound force capacity estimates from analytical mechanics basedThe proposed models were validated by comparing the predicted bounds to experimental force capacity data/sub>) pair has a mean lower-bound gap of 36%, meaning the lower bound was 74% of the actual device force

Keywords： extrusion lead dampers upper and lower bound analytical modelling limit force

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Review of pantograph and catenary interaction

Weihua ZHANG, Dong ZOU, Mengying TAN, Ning ZHOU, Ruiping LI, Guiming MEI

Frontiers of Mechanical Engineering 2018, Volume 13, Issue 2, Pages 311-322 doi: 10.1007/s11465-018-0494-x

Abstract: the existing studies, future research may prioritize the task of identifying the mechanism of contact forceaddition, developing a computational platform that accommodates environmental interferences and multi-field

Keywords： electrified railway pantograph and catenary interaction contact force variation moving load problem mechanicalimpedance multi-field

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Micro-cantilever Electric Field Sensor Driven by Electrostatic Force Article

Zhifei Han, Jun Hu, Licheng Li, Jinliang He

Engineering 2023, Volume 24, Issue 5, Pages 184-191 doi: 10.1016/j.eng.2022.06.017

Abstract: development of smart grids and the energy Internet, large-scale monitoring of voltage and electric fieldMeasurement of the electric field can replace traditional voltage transformers to realize the non-contactTraditional electric field measurement devices, such as field mills, are bulky and costly, so they cannotIn this paper, we present an electrostatically actuated micro-electric field sensor (E-sensor) with aThe cantilevers are displaced under the drive of the electrostatic force, and the generated strain is

Keywords： Microsensors Electric sensing devices Microfabrication Piezoresistive devices

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Preparation of nZVI embedded modified mesoporous carbon for catalytic persulfate to degradation of reactive

Frontiers of Environmental Science & Engineering 2021, Volume 15, Issue 5, doi: 10.1007/s11783-020-1372-4

Abstract:

• The MCNZVI is prepared as an interesting material for PS activation.

Keywords： MCNZVI Core-shell structure Reactive Black 5 Persulfate Mechanism

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GASEOUS REACTIVE NITROGEN LOSSES FROM ORCHARDS, VEGETABLES AND TEA PLANTATIONS

Frontiers of Agricultural Science and Engineering 2023, Volume 10, Issue 2, Pages 155-166 doi: 10.15302/J-FASE-2022477

Abstract:

● Gaseous N emissions from orchards, vegetables and tea plantations (OVT) are reviewed.

Keywords： fruit greenhouse gas green development fertilizer management climate change

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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

formation mechanisms in the cathode-electrolyte interface layer of lithium manganese oxide batteries from reactiveforce field (ReaxFF) based molecular dynamics

Sahithya REDDIVARI, Christian LASTOSKIE, Ruofei WU, Junliang ZHANG

Journal Article

styrene-butadiene-styrene copolymer on the aging resistance of asphalt: An atomistic understanding from reactive

Journal Article

Validation of polarizable force field parameters for nucleic acids by inter-molecular interactions

Liaoran Cao,Hong Ren,Jing Miao,Wei Guo,Yan Li,Guohui Li

Journal Article

Atomistic understanding of interfacial processing mechanism of silicon in water environment: A ReaxFF

Journal Article

The zero-point energy of vibration and the Casimir force

Huang Zhixun

Journal Article