標題: Exploration of hydrogen bond networks and potential energy surfaces of methanol clusters using a two-stage clustering algorithm
作者: Hsu, Po-Jen
Ho, Kun-Lin
Lin, Sheng-Hsien
Kuo, Jer-Lai
應用化學系
Department of Applied Chemistry
公開日期: 2017
摘要: The potential energy surface (PES), structures and thermal properties of methanol clusters (MeOH)(n) with n = 8-15 were explored by replica-exchange molecular dynamics (REMD) simulations with an empirical model and refined using density functional theory (DFT) methods. For a given size, local minima structures were sampled from REMD trajectories and archived by a newly developed molecular database via a two-stage clustering algorithm (TSCA). Our TSCA utilizes both the topology of O-H center dot center dot center dot O hydrogen bonding networks and the similarity of the shapes to filter out duplicates. The screened molecular database contains only distinct conformers sampled from REMD and their structures are further optimized by the two DFT methods with and without dispersion correction to examine the influence of dispersion on their structures and binding energies. Inspecting different O-H center dot center dot center dot O networks, the binding energies of methanol clusters are highly degenerated. The degeneracy is more significant with the dispersion effect that introduces weaker but more complex C-H center dot center dot center dot O bonds. Based on the structures we have searched, we were able to extract general trends and these datasets can serve as a starting point for further high-level ab initio calculations to reveal the true energy landscape of methanol clusters.
URI: http://dx.doi.org/10.1039/c6cp07120a
http://hdl.handle.net/11536/133069
ISSN: 1463-9076
DOI: 10.1039/c6cp07120a
期刊: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume: 19
Issue: 1
起始頁: 544
結束頁: 556
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