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

Takenori Kabeya, Yoshinori Tamai, Hideki Tanaka

Research output: Contribution to journalArticlepeer-review

23 Citations (Scopus)

Abstract

Molecular dynamics simulations for liquid methanol have been carried out in order to examine the hydrogen bond network pattern in the low-temperature regime. Those properties of methanol concerning hydrogen bond connectivity are compared with supercooled water. Methanol can be supercooled deep into the low-temperature region without any singular behavior, which is in sharp contrast to supercooled water. One-dimensional linear hydrogen-bonded chains with occasional branches are the predominant species from room temperature to 153 K. The number of hydrogen bonds per methanol molecule in the inherent structure remains constant over a wide range of temperature. Lowering the temperature simply reduces the number of branches, keeping the total number of hydrogen bonds constant. This is caused by a decrease of the methanol molecules hydrogen-bonded with one and three other molecules. It is found that the hydrogen bond strength does not vary with temperature. The potential energy of the inherent structure decreases with a temperature decrease, suggesting that methanol falls into a category of fragile liquid. The energy decrease is due mainly to an increase in density with declining temperature, which strengthens the Lennard-Jones interaction term. This feature is distinguished from water, where hydrogen bonds become gradually stronger with decreasing temperature in the normal supercooled state.

Original languageEnglish
Pages (from-to)899-905
Number of pages7
JournalJournal of Physical Chemistry B
Volume102
Issue number5
DOIs
Publication statusPublished - Jan 29 1998
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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