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Title: The Influence of Chain Dynamics on the Far Infrared Spectrum of Liquid Methanol-Water Mixtures

Abstract

Far-infrared absorption spectroscopy has been used to study the low frequency ({center_dot} 100 cm{sup -1}) intermolecular modes of methanol in mixtures with water. With the aid of a first principles molecular dynamics simulation on an equivalent system, a detailed understanding about the origin of the low frequency IR modes has been established. The total dipole spectrum from the simulation suggests that the bands appearing in the experimental spectra at approximately 55 cm{sup -1} and 70 cm{sup -1} in methanol and methanol-rich mixtures arise from both fluctuations and torsional motions occurring within the methanol hydrogen-bonded chains. The influence of these modes on both the solvation dynamics and the relaxation mechanisms in the liquid are discussed within the context of recent experimental and theoretical results that have emerged from studies focusing on the short time dynamics in the methanol hydrogen bond network.

Authors:
;
Publication Date:
Research Org.:
Stanford Linear Accelerator Center (SLAC)
Sponsoring Org.:
USDOE
OSTI Identifier:
878842
Report Number(s):
SLAC-PUB-11339
TRN: US200612%%177
DOE Contract Number:  
AC02-76SF00515
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
08 HYDROGEN; 10 SYNTHETIC FUELS; ABSORPTION SPECTROSCOPY; CHAINS; DIPOLES; FLUCTUATIONS; FOCUSING; HYDROGEN; METHANOL; MIXTURES; ORIGIN; RELAXATION; SIMULATION; SOLVATION; SPECTRA; WATER; Other,ACCPHY, BIO, CHEM, MATSCI

Citation Formats

Woods, K N, /Stanford U., Phys. Dept., Wiedemann, H, and /SLAC, SSRL. The Influence of Chain Dynamics on the Far Infrared Spectrum of Liquid Methanol-Water Mixtures. United States: N. p., 2005. Web. doi:10.2172/878842.
Woods, K N, /Stanford U., Phys. Dept., Wiedemann, H, & /SLAC, SSRL. The Influence of Chain Dynamics on the Far Infrared Spectrum of Liquid Methanol-Water Mixtures. United States. https://doi.org/10.2172/878842
Woods, K N, /Stanford U., Phys. Dept., Wiedemann, H, and /SLAC, SSRL. Tue . "The Influence of Chain Dynamics on the Far Infrared Spectrum of Liquid Methanol-Water Mixtures". United States. https://doi.org/10.2172/878842. https://www.osti.gov/servlets/purl/878842.
@article{osti_878842,
title = {The Influence of Chain Dynamics on the Far Infrared Spectrum of Liquid Methanol-Water Mixtures},
author = {Woods, K N and /Stanford U., Phys. Dept. and Wiedemann, H and /SLAC, SSRL},
abstractNote = {Far-infrared absorption spectroscopy has been used to study the low frequency ({center_dot} 100 cm{sup -1}) intermolecular modes of methanol in mixtures with water. With the aid of a first principles molecular dynamics simulation on an equivalent system, a detailed understanding about the origin of the low frequency IR modes has been established. The total dipole spectrum from the simulation suggests that the bands appearing in the experimental spectra at approximately 55 cm{sup -1} and 70 cm{sup -1} in methanol and methanol-rich mixtures arise from both fluctuations and torsional motions occurring within the methanol hydrogen-bonded chains. The influence of these modes on both the solvation dynamics and the relaxation mechanisms in the liquid are discussed within the context of recent experimental and theoretical results that have emerged from studies focusing on the short time dynamics in the methanol hydrogen bond network.},
doi = {10.2172/878842},
url = {https://www.osti.gov/biblio/878842}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2005},
month = {7}
}