Modified Embedded Atom Method (MEAM) potential for hydrocarbons (C/H)
m (Sungkwang moved page Modified Embedded Atom Method (MEAM) potential for hydrocarbon (C/H) to Modified Embedded Atom Method (MEAM) potential for hydrocarbons (C/H): changed the singular form of hydrocarbon to plural form)
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Revision as of 15:37, 25 July 2014
These MEAM parameters for elements C and H as well as the diatomic CH are appropriate for energy minimization and reactive molecular dynamics simulations of SATURATED hydrocarbons, where all carbon atoms have the sp3 hybridization (single C-C bonds). At the current state, MEAM cannot handle unsaturated compounds with great accuracy. Furthermore, these C and H parameters are not appropriate for diamond and graphite systems.
For the first time, MEAM can be used to simulate hydrocarbons and hydrocarbon/metal systems, since it has a large parameter database for major metals in the periodic table of elements. Since MEAM is a reactive potential, it can also be used to simulate fracture and fatigue in hydrocarbon-based polymers, such as polyethylene and polypropylene and their composites with nanometals as well as polymer/metal interfaces.