Hydration of methanol in water. A DFT-based molecular dynamics study

Details Hydration of methanol in water. A DFT-based molecular dynamics study Hydration of methanol in water. A DFT-based molecular dynamics study

2000-10-16

arxiv.org/abs/physics/0010040v1

Chemical Physics Letters 333, p290-296 (2001)

Physics

Chemical Physics

5 pages, 3 figures, submitted to Chemical Physics Letters

Scientific paper

We studied the hydration of a single methanol molecule in aqueous solution by first-principle DFT-based molecular dynamics simulation. The calculations show that the local structural and short-time dynamical properties of the water molecules remain almost unchanged by the presence of the methanol, confirming the observation from recent experimental structural data for dilute solutions. We also see, in accordance with this experimental work, a distinct shell of water molecules that consists of about 15 molecules. We found no evidence for a strong tangential ordering of the water molecules in the first hydration shell.

Affiliated with

Also associated with

No associations

Rating

Hydration of methanol in water. A DFT-based molecular dynamics study does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Hydration of methanol in water. A DFT-based molecular dynamics study, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Hydration of methanol in water. A DFT-based molecular dynamics study will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-361782