Development of a ReaxFF Reactive Force Field for Ettringite and Study of its Mechanical Failure Modes from Reactive Dynamics Simulations
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چکیده
منابع مشابه
Development of a ReaxFF reactive force field for ettringite and study of its mechanical failure modes from reactive dynamics simulations.
Ettringite is a hexacalcium aluminate trisulfate hydrate mineral that forms during Portland cement hydration. Its presence plays an important role in controlling the setting rate of the highly reactive aluminate phases in cement paste and has also been associated with severe cracking in cured hardened cement. To understand how it forms and how its properties influence those of hardened cement a...
متن کاملDevelopment of a ReaxFF Reactive Force Field for Ettringite and 2 Study of its Mechanical Failure Modes from Reactive Dynamics
2 Study of its Mechanical Failure Modes from Reactive Dynamics 3 Simulations 4 Lianchi Liu,† Andres Jaramillo-Botero,*,‡ William A. Goddard, III,*,‡ and Huai Sun† 5 †Computational Chemistry Group, School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, 800 Dongchuan 6 Road, Min Hang, Shanghai 200240, China 7 ‡Materials and Process Simulation Center (MC 139-74), Chemistry an...
متن کاملReaxFF: 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...
متن کاملMolecular Dynamics Simulation of Al/NiO Thermite Reaction Using Reactive Force Field (ReaxFF)
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...
متن کاملReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation.
To investigate the initial chemical events associated with high-temperature gas-phase oxidation of hydrocarbons, we have expanded the ReaxFF reactive force field training set to include additional transition states and chemical reactivity of systems relevant to these reactions and optimized the force field parameters against a quantum mechanics (QM)-based training set. To validate the ReaxFF po...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2012
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp210135j