A first principles molecular dynamics study of vibrational spectral diffusion and hydrogen bond dynamics in liquid methanol
نویسندگان
چکیده
We present a first principles theoretical study of vibrational spectral diffusion and hydrogen bond dynamics in liquid methanol at room temperature. The dynamics of spectral diffusion of OD modes of deuterated methanol reveals two times scales: a short time scale of about 120 fs and a longer time scale of about 3.2 ps. A damped oscillation is also found at around 120–180 fs. Calculations of power spectrum of relative velocities and hydrogen bond correlation functions reveal that the short time dynamics originates from intermolecular motion of hydrogen bonded methanol pairs while the long time relaxation corresponds to the breaking dynamics of hydrogen bonds. The quantitative details of the time constants are found to depend on the frequency of tagged OD bonds. 2012 Elsevier B.V. All rights reserved.
منابع مشابه
Dynamics of hydrogen bonds and vibrational spectral diffusion in liquid methanol from first principles simulations with dispersion corrected density functional
The effects of dispersion interactions on the dynamics of hydrogen bonds and vibrational spectral diffusion in liquid methanol are investigated through first principles simulations with a dispersion corrected density functional. Calculations are done at two different temperatures of 300 and 350 K and the results are compared with those of an earlier study where no such dispersion corrections we...
متن کاملTransport of a Liquid Water-Methanol Mixture in a Single Wall Carbon Nanotube
In this work, a molecular dynamics simulation of the transport of water - methanol mixture through the single wall carbon nanotube (SWCNT) is reported. Methanol and water are selected as fluid molecules since water represents a strongly polar molecule while methanol is as an intermediate between polar and strongly polar molecules. Some physical properties of the methanol-water mixture such as r...
متن کاملA first-principles theoretical study of hydrogen-bond dynamics and vibrational spectral diffusion in aqueous ionic solution: Water in the hydration shell of a fluoride ion*
We present a first-principles simulation study of vibrational spectral diffusion and hy drogen-bond dynamics in solution of a fluoride ion in deuterated water. The present calculations are based on ab initio molecular dynamics simulation for trajectory genera tion and wavelet analysis for calculations of frequency fluctuations. The O–D bonds of deuterated water in the anion hydration shell are ...
متن کاملAn ab initio molecular dynamics study of water–carbon tetrachloride liquid–liquid interface: nature of interfacial structure, hydrogen bonds and dynamics
We present a theoretical study of the structure and dynamics of water–carbon tetrachloride liquid–liquid interface by means of ab initio molecular dynamics simulations. We have studied the density profiles, orientational profiles, hydrogen bond distributions, vibrational power spectra, diffusion, orientational relaxation, hydrogen bond dynamics and vibrational spectral diffusion of bulk and int...
متن کاملCalculation of Physical Properties of the Methanol-Water Mixture Using Molecular Dynamics Simulation
In this study some properties ofthe methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and <span style="font-size: 10pt; colo...
متن کامل