Simulations of tensile bond rupture in single alkane molecules using reactive interatomic potentials
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- 作者：Sasan Nouraniana ; sasan@olemiss.edu" class="auth_mail" title="E-mail the corresponding author ; Steven R. Gwaltneyb ; Michael I. Baskesc ; Mark A. Tschoppd ; Mark F. Horstemeyera ; e
- 刊名：Chemical Physics Letters
- 出版年：2015
- 出版时间：16 August 2015
- 年：2015
- 卷：635
- 期：Complete
- 页码：278-284
- 全文大小：958 K
文摘
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We perform bond rupture simulations in n-alkanes using MEAM, ReaxFF, and REBO.
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We compare predicted bond rupture energetics/geometries to first-principles data.
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ReaxFF provides better energetics predictions for n-nonane and n-decane.
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MEAM and ReaxFF give comparable predictions of ultimate molecular geometries.
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MEAM gives correct DFT-predicted fragments.