Structure and potential surface of liquid methanol in low temperature: comparison of the hydrogen bond network in methanol with water

Article Abstract:

Molecular dynamics simulations for liquid methanol were performed to determine the structure and potential surface of this material in low temperature. A comparison was made between methanol and supercooled water in terms of the qualities related to hydrogen bond connectivity. Unlike supercooled water, methanol is amenable to being supercooled at very low temperatures without any singular behavior. The number of hydrogen bonds per methanol molecule in the Q-structure was found to be the same across a broad thermal spectrum. The hydrogen bond energy was found to a have a wider range in water than in methanol.

Water, Liquid methane, Materials at low temperatures, Low temperature materials

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Hydrogen bonding of methanol with bridged OH groups of zeolites: ab initio calculation, 1H NMR and FTIR studies

Article Abstract:

A study was conducted to analyze the hydrogen bonding of methanol with bridged OH groups of zeolites. Ab initio computations, 1H nuclear magnetic resonance and Fourier transfer infrared spectroscopy were utilized to carry out the analysis. Experimental results indicated that the first doses of methanol are adsorbed on bridging hydroxyls of the zeolite. Findings also showed that the hydroxyls of adsorbed methanol molecules were more affected by hydrogen bonding than in liquid and solid methanol.

Analysis, Usage, Nuclear magnetic resonance spectroscopy, Zeolites, Fourier transform infrared spectroscopy

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Hydrogen bonding in supercritical methanol: a molecular dynamics investigation

Article Abstract:

A study relating to research on hydrogen bonding in self-associated liquids and liquid mixtures was conducted to investigate the hydrogen bonding structure of liquid methanol and the chemical at supercritical conditions. The study also probed the hydrogen bond network in methanol as a function of temperature and/or pressure. The experiment used molecular dynamics simulation. Results of the study are discussed.

Molecular association

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