Molecular dynamics simulation of hydrogen bonding in monoethanolamine

J. K. Button, K. E. Gubbins, Hideki Tanaka, K. Nakanishi

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

We present the results of NVT molecular dynamics simulation for pure liquid monoethanolamine for several temperatures and densities corresponding to states of vapour-liquid equilibrium. We analyze radial distribution functions for information about hydrogen bonding.

Original languageEnglish
Pages (from-to)320-325
Number of pages6
JournalFluid Phase Equilibria
Volume116
Issue number1-2
DOIs
Publication statusPublished - Mar 15 1996
Externally publishedYes

Fingerprint

monoethanolamine (MEA)
Ethanolamine
liquid-vapor equilibrium
radial distribution
Phase equilibria
Distribution functions
Molecular dynamics
Hydrogen bonds
distribution functions
molecular dynamics
Computer simulation
Liquids
hydrogen
liquids
simulation
Temperature
temperature

ASJC Scopus subject areas

  • Fluid Flow and Transfer Processes
  • Physical and Theoretical Chemistry

Cite this

Molecular dynamics simulation of hydrogen bonding in monoethanolamine. / Button, J. K.; Gubbins, K. E.; Tanaka, Hideki; Nakanishi, K.

In: Fluid Phase Equilibria, Vol. 116, No. 1-2, 15.03.1996, p. 320-325.

Research output: Contribution to journalArticle

Button, J. K. ; Gubbins, K. E. ; Tanaka, Hideki ; Nakanishi, K. / Molecular dynamics simulation of hydrogen bonding in monoethanolamine. In: Fluid Phase Equilibria. 1996 ; Vol. 116, No. 1-2. pp. 320-325.
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