Modified Embedded Atom Method (MEAM) potential for hydrocarbons (C/H)

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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.
 
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.
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{|border  ="0"
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|<pre>
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# Sample LAMMPS input script for the energy minimization of isobutane (methylpropane) (C4H10)
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# This file is used with the Isobutane.dat file and the MEAM parameter files.
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# Reference: Physical Chemistry Chemical Physics, 16(13) (2014):6233-6249.
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# Will reproduce the uncorrected MEAM value for Isobutane in Table 3, Column 4 of the paper.
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# ------------------ Initialize Simulation -----------------------
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clear
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units metal
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boundary p p p
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atom_style atomic
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read_data Isobutane.dat
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# --------------- Define Interatomic Potential -------------------
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pair_style meam
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pair_coeff * * CH_library.meam C H CH.meam C H
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# -------------------- Define Output -----------------------------
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dump coord all custom 1 Isobutane.dump id type x y z
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# ------------------- Run Minimization ---------------------------
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minimize 1e-25 1e-25 10000 10000
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</pre>
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|}

Revision as of 15:44, 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.


# Sample LAMMPS input script for the energy minimization of isobutane (methylpropane) (C4H10)
# This file is used with the Isobutane.dat file and the MEAM parameter files.
# Reference: Physical Chemistry Chemical Physics, 16(13) (2014):6233-6249.
# Will reproduce the uncorrected MEAM value for Isobutane in Table 3, Column 4 of the paper. 

# ------------------ Initialize Simulation -----------------------
clear
units metal
boundary p p p
atom_style atomic
read_data Isobutane.dat

# --------------- Define Interatomic Potential -------------------
pair_style meam
pair_coeff * * CH_library.meam C H CH.meam C H

# -------------------- Define Output -----------------------------
dump coord all custom 1 Isobutane.dump id type x y z

# ------------------- Run Minimization ---------------------------
minimize 1e-25 1e-25 10000 10000

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