A well-behaved theoretical framework for ReaxFF reactive force fields
نویسندگان
چکیده
منابع مشابه
ReaxFF: A Reactive Force Field for Hydrocarbons
Adri C. T. van Duin,†,| Siddharth Dasgupta,‡ Francois Lorant,§ and William A. Goddard III*,‡ Department of Fossil Fuels and EnVironmental Geochemistry, Drummond Building, UniVersity of Newcastle, Newcastle upon Tyne NE1 7RU, United Kingdom, Materials and Process Simulation Center, Beckman Institute (139-74), DiVision of Chemistry and Chemical Engineering, California Institute of Technology, Pas...
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We use ab initio Quantum Mechanical (QM) calculations to derive a force field that accurately describes the atomic interactions in BaTiO3 allowing, via Molecular Dynamics (MD), the simulation of thousands of atoms. A key feature of the force field (denoted ReaxFF) is that charge transfer and atomic polarization are treated self-consistently. The charge on each atom is separated into a core, des...
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We have developed a reactive force field (ReaxFF(MgH)) for magnesium and magnesium hydride systems. The parameters for this force field were derived from fitting to quantum chemical (QM) data on magnesium clusters and on the equations of states for condensed phases of magnesium metal and magnesium hydride crystal. The force field reproduces the QM-derived cell parameters, density, and the equat...
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First-principles-based force fields prepared from large quantum mechanical data sets are now the norm in predictive molecular dynamics simulations for complex chemical processes, as opposed to force fields fitted solely from phenomenological data. In principle, the former allow improved accuracy and transferability over a wider range of molecular compositions, interactions, and environmental co...
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In this work, the thermal reaction of aluminum (Al) and nickel oxide (NiO) was investigated by molecular dynamics simulations. Some effective features of reaction such as reaction temperature, the reaction mechanism, and diffusion rate of oxygen into aluminum structure were studied. ReaxFF force field was performed to study the Al/NiO thermite reaction behavior at five different temperatures (5...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2020
ISSN: 0021-9606,1089-7690
DOI: 10.1063/5.0013906