Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic Conditions

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• 作者：Lucas Koziol ; Laurence E. Fried ; Nir Goldman
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2017
• 出版时间：January 10, 2017
• 年：2017
• 卷：13
• 期：1
• 页码：135-146
• 全文大小：610K
• ISSN：1549-9626

文摘

We present a method for the creation of classical force fields for water under dissociative thermodynamic conditions by force matching to molecular dynamics trajectories from Kohn–Sham density functional theory (DFT). We apply our method to liquid water under dissociative conditions, where molecular lifetimes are less than 1 ps, and superionic water, where hydrogen ions diffuse at liquid-like rates through an oxygen lattice. We find that, in general, our new models are capable of accurately reproducing the structural and dynamic properties computed from DFT, as well as the molecular concentrations and lifetimes. Overall, our force-matching approach presents a relatively simple way to create classical reactive force fields for a single thermodynamic state point that largely retains the accuracy of DFT while having the potential to access experimental time and length scales.