Development of the ReaxFF Reactive Force-Field Description of Gold Oxides
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چکیده
منابع مشابه
Development of a ReaxFF description for gold
Atomistic simulations of the chemistry of thiol-gold-systems have been restricted by the lack of interatomic interaction models for the involved elements. The ReaxFF framework already has potentials for hydrocarbons, making it an attractive basis for extending to the complete AuSCH-system. Here, an interatomic potential for gold, based on the ReaxFF framework, is presented and compared to exist...
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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...
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...
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شهرستان دزفول در بخش شمالغربی خوزستان با مساحت 4700 کیلومتر مربع و جمعیت 380416 (1375 ) واقع شده است . دزفولیها به گویش دزفولی تکلم می کنند ، گویشی که جز دسته جنوبی زبانهای ایرانی است . در این پایان نامه نویسنده قصد دارد گروه فعلی گویش دزفولی را توصیف کند. همچنین به بحث در باره ریشه فعلی و ستاک های مختلف ، ساخت سببی ، فعل های منظم و نامنظم ، ویژگیهای فعل مانند زمان ، وجه و نمود می پردازد در فصل...
ReaxFF(MgH) reactive force field for magnesium hydride systems.
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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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry C
سال: 2017
ISSN: 1932-7447,1932-7455
DOI: 10.1021/acs.jpcc.7b08832