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Hydrogen-Bond Network in Equimolar N-Methylacetamide–Water: Integrated Neutron Scattering; Molecular Dynamics; DFT–NBO–AIM; and Machine Learning Analysis
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DOI：10.1021/acs.jpcb.6c02205.png)
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Abstract
En 中文
An equimolar N-methylacetamide–water (NMA–W) mixture was re-examined by combining molecular dynamics (MD) simulations, DFT-based Natural Bond Orbital (NBO) and Atoms-in-Molecules (AIM) analyses, and data-driven reconstruction of previously reported neutron scattering functions of the NMA–W liquid. MD simulations, using an AMBER-based force field for NMA and the SPC/E model for water, reproduce reasonably well the experimental structure factors and pair correlation functions of the liquid. In parallel, a Random Forest Regressor is employed as a nonparametric data-driven reconstruction tool, showing that the main features of the structural data can be represented as a continuous numerical representation of the scattering vector Q, providing a continuous numerical representation for comparison purposes. Three representative NMA–water clusters previously identified as the most probable local arrangements governing the liquid structure are further analyzed using NBO and Atoms-in-Molecules (AIM) approaches. The analysis provides additional information on hydrogen-bond electronic structure, including charge-transfer effects, electron density at bond critical points, and topological characteristics of intermolecular interactions. Comparison with MD-derived lifetimes shows that stronger electronic interactions do not always correspond to longer-lived hydrogen bonds, reflecting the role of local network topology and dynamical fluctuations.
Keywords:
Cluster chemistry
Liquids
Mixtures
Molecular interactions
Noncovalent interactions
Journal
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2.9
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767
Citations:
2
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