Thermodynamic properties of hydrogen dissociation reaction from the small system method and reactive force field ReaxFF
نویسندگان
چکیده
منابع مشابه
Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF reactive force field.
The dissociation of hydrogen on eight platinum surfaces, Pt(111), Pt(100), Pt(110), Pt(211), Pt(311), Pt(331), Pt(332), and Pt(533), has been studied using molecular dynamics and the reactive force field, ReaxFF. The force field, which includes the degrees of freedom of the atoms in the platinum substrate, was used unmodified with potential parameters determined from previous calculations perfo...
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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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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 report reactive dynamics (RD) studies on: the decomposition of bulk hydrazine (N(2)H(4)); the decomposition of bulk monomethyl-hydrazine (CH(3)N(2)H(3)), hereafter referred to simply as methyl-hydrazine; the decomposition of hydrazine in the presence of hydrogen peroxide (H(2)O(2)); and decomposition hydrazine on catalytic surfaces Pt[100] and Pt[111] under various conditions. These studies ...
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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: Chemical Physics Letters
سال: 2017
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2017.01.058