Molecular dynamics simulation of hydrogen bonding in monoethanolamine

Fluid Phase Equilibria

Volumn 116, Issue 1-2, 1996, Pages 320-325

  Button, J K ^a   Gubbins, K E ^a   Tanaka, H ^b   Nakanishi, K ^b  

^a Cornell University   (United States)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; BOUNDARY CONDITIONS; COMPUTER SIMULATION; HYDROGEN BONDS; LIQUIDS; MOLECULAR DYNAMICS; MOLECULES; PHASE EQUILIBRIA; SPECTROSCOPY; TEMPERATURE; VAPORS;

AMINO FUNCTIONAL GROUPS; HYDROXYL FUNCTIONAL GROUPS; MOLECULAR DYNAMIC SIMULATION; MONOETHANOLAMINE; RADIAL DISTRIBUTION FUNCTIONS; SOFTWARE PACKAGE SHAKE; VERLET ALGORITHMS;

AMINES;

EID: 30244498699     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/0378-3812(95)02902-8     Document Type: Article

References (6)

1. 2 and Alkanolamines in Aqueous Solutions, Chem.Eng.Science, 39: 207.
2. Mootz, D., Brodalla, D., and Wiebcke, M., 1984. Structures of Monoethanolamine, Diethanolamine and Triethanolamine, Acta.Crystallogr.Sect.C., 45: 754.
3. Jorgensen, W.L., 1986. Optimized Intermolecular Potential Functions for Liquid Alcohols, J.Phys. Chem., 90: 1276.
4. Jorgensen, W.L., Madura, J.D., and Swenson, C.J, 1984. Optimized Intermolecular Potential Functions for Liquid Hydrocarbons, J.Am.Chem.Soc., 106: 6638.
5. Batista de Carvalho, L.A.E. et al., 1990. A Comparitive Ab Initio MO Study of Internal Rotations in Ethylamine and n-Propylamine, J. Mol. Struct., 205: 327.
6. Ohmine, I., Tanaka, H., and Wolynes, P.G., 1988. Large Local Energy Fluctuations in Water. II. Cooperative Motions and Fluctuations, J.Chem.Phys., 89: 5852.