Cargando…

Mixing ReaxFF parameters for transition metal oxides using force-matching method

We present the development of the method for the refitting the ReaxFF parameters for a system consisting of the mixed transition metal oxides. We have tested several methods allowing to calculate the differences between the vectors of the forces acting on atoms obtained from the reference DFT simula...

Descripción completa

Detalles Bibliográficos
Autores principales:	Włodarczyk, Adam, Uchroński, Mariusz, Podsiadły-Paszkowska, Agata, Irek, Joanna, Szyja, Bartłomiej M.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Springer Berlin Heidelberg 2021
Materias:	Original Paper
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8671285/ https://www.ncbi.nlm.nih.gov/pubmed/34905120 http://dx.doi.org/10.1007/s00894-021-04989-6

Ejemplares similares

Evaluating the performance of ReaxFF potentials for sp(2) carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential
por: Fthenakis, Zacharias G., et al.
Publicado: (2022)

Study on Reaction Sites of Active Structures in Coal Based on the ReaxFF Reactive Force Field
por: Wang, Wenqing, et al.
Publicado: (2022)

Development of a Charge-Implicit ReaxFF for C/H/O Systems
por: Kański, Michał, et al.
Publicado: (2022)

Pyrolysis Mechanism of Wheat Straw Based on ReaxFF Molecular Dynamics Simulations
por: Liu, Zhiwei, et al.
Publicado: (2022)

ReaxFF Molecular Dynamics Simulation of Hydrostatic and Uniaxial Compression of Nitrate Energetic Materials
por: Zhang, Yaping, et al.
Publicado: (2020)

High-Temperature Pyrolysis of N-Tetracosane Based on ReaxFF Molecular Dynamics Simulation
por: Yu, Xiaowen, et al.
Publicado: (2023)

Development of ReaxFF Reactive Force Field for Aqueous Iron–Sulfur Clusters with Applications to Stability and Reactivity in Water
por: Moerman, Evgeny, et al.
Publicado: (2021)

A ReaxFF Molecular Dynamics Study of Hydrogen Diffusion in Ruthenium–The Role of Grain Boundaries
por: Onwudinanti, Chidozie, et al.
Publicado: (2022)

Study on the Formation Mechanism of the Pyrolysis Products of Lignite at Different Temperatures Based on ReaxFF-MD
por: He, Xin, et al.
Publicado: (2021)

ReaxFF Force Field Development and Application for Toluene Adsorption on MnMO(x) (M = Cu, Fe, Ni) Catalysts
por: Gomzi, Vjeran, et al.
Publicado: (2021)

Molecular Dynamic Simulation of Ni–Al Alloy–H(2)O Reactions Using the ReaxFF Reactive Force Field
por: Yang, Jianming, et al.
Publicado: (2023)

Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal–Water Interactions
por: Yu, Shi, et al.
Publicado: (2021)

Effects of CO(2) atmosphere on low-rank coal pyrolysis based on ReaxFF molecular dynamics
por: Gu, Chenkai, et al.
Publicado: (2023)

Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium‐Ion Batteries
por: Fiesinger, Florian, et al.
Publicado: (2023)

Microscopic Pyrolytic and Electric Decomposition Mechanism of Insulating Polyimide/Boron Nitride Nanosheet Composites based on ReaxFF
por: Wang, Xiaosong, et al.
Publicado: (2022)

Revealing the Chemical Reaction Properties of a SiHCl(3) Pyrolysis System by the ReaxFF Molecular Dynamics Method
por: Li, Yanping, et al.
Publicado: (2022)

Initiation mechanisms and kinetic analysis of the isothermal decomposition of poly(α-methylstyrene): a ReaxFF molecular dynamics study
por: Hu, Shide, et al.
Publicado: (2018)

Design of Multi-Layer Graphene Membrane with Descending Pore Size for 100% Water Desalination by Simulation Using ReaxFF
por: Ibrahim, Qusai, et al.
Publicado: (2022)

GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations
por: Freitas Gustavo, Michael, et al.
Publicado: (2022)

Molecular Mechanism Study of the Kinetics and Product Yields during Copyrolysis of Biomass and Solid Wastes: ReaxFF-MD Method Approach
por: Xu, Jinghui, et al.
Publicado: (2023)

Effect of Different sp(2) Bond Contents on the Reactivity and Mechanical Properties of Coke Carbon: A ReaxFF Molecular Dynamics Study
por: Xiong, Zixin, et al.
Publicado: (2023)

Study on Pyrolysis Characteristics of SF(6) in a Trace-Oxygen (O(2)) Environment: ReaxFF(SFO) Force Field Optimization and Reactive Molecular Dynamics Simulation
por: Liu, Heng, et al.
Publicado: (2020)

Helping Thy Neighbor: How Cobalt Doping Alters the Electrocatalytic Properties of Hematite
por: Szyja, Bartłomiej M., et al.
Publicado: (2020)

Investigation of Petroleum Coke Gasification with CO(2)/H(2)O Mixtures and S/N Removal Mechanism via ReaxFF MD Simulation
por: Tian, Jiazhuang, et al.
Publicado: (2023)

Comparison of H(2)O Adsorption and Dissociation Behaviors on Rutile (110) and Anatase (101) Surfaces Based on ReaxFF Molecular Dynamics Simulation
por: Zhou, He, et al.
Publicado: (2023)

The Anisotropic Chemical Reaction Mechanism of 1,3,3-trinitroazetidine (TNAZ) under Different Shock Wave Directions by ReaxFF Reactive Molecular Dynamics Simulations
por: Li, Junjian, et al.
Publicado: (2022)

Initial Decomposition Mechanism of 3-Nitro-1,2,4-triazol-5-one (NTO) under Shock Loading: ReaxFF Parameterization and Molecular Dynamic Study
por: Du, Lixiaosong, et al.
Publicado: (2021)

Theoretical Prediction of Structures and Properties of 2,4,6-Trinitro-1,3,5-Triazine (TNTA) Green Energetic Materials from DFT and ReaxFF Molecular Modeling
por: Zhou, Ming-Ming, et al.
Publicado: (2022)

Thermal Decomposition Mechanism of 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane Accelerated by Nano-Aluminum Hydride (AlH(3)): ReaxFF-Lg Molecular Dynamics Simulation
por: Zhao, Ying, et al.
Publicado: (2020)

Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field
por: Sun, Junlei, et al.
Publicado: (2020)

Development and Validation of Fluorinated, Aromatic Amino Acid Parameters for Use with the AMBER ff15ipq Protein Force Field
por: Yang, Darian T., et al.
Publicado: (2022)

Bouncing of Hydroxylated Silica Nanoparticles: an Atomistic Study Based on REAX Potentials
por: Nietiadi, Maureen L., et al.
Publicado: (2020)

Comparative analysis of somatic variant calling on matched FF and FFPE WGS samples
por: de Schaetzen van Brienen, Louise, et al.
Publicado: (2020)

S. A. ff. Dakin
Publicado: (1962)

Influence of Process Parameters on the Resistivity of 3D Printed Electrically Conductive Structures
por: Dembek, Kacper, et al.
Publicado: (2022)

The ATP Synthase Subunits FfATPh, FfATP5, and FfATPb Regulate the Development, Pathogenicity, and Fungicide Sensitivity of Fusarium fujikuroi
por: Yang, Xin, et al.
Publicado: (2023)

Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF
por: Bristow, Jessica K., et al.
Publicado: (2014)

Highlights of H→ff at the LHC
por: Chen, Xin
Publicado: (2019)

Improved side-chain torsion potentials for the Amber ff99SB protein force field
por: Lindorff-Larsen, Kresten, et al.
Publicado: (2010)

ff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations of Proteins
por: Cerutti, David S., et al.
Publicado: (2014)

Cannot write session to /tmp/vufind_sessions/sess_qjogchvksrimqsaqtrn8365174