Quick search Find article
Quick search
Find article

Anomalies of water and hydrogen bond dynamics in hydrophobic nanoconfinement

Pradeep Kumar1, Sungho Han2 and H Eugene Stanley2

Show affiliations


Using molecular dynamic (MD) simulations of the TIP5P model of water, we investigate the effect of hydrophobic confinement on the anomalies of liquid water. For confinement length Lz = 1.1 nm, such that there are 2–3 molecular layers of water, we find the presence of the bulk-like density and diffusion anomaly in the lateral directions. However, the lines of these anomalies in the PT plane are shifted to lower temperatures (ΔT≈40 K) and pressures compared to bulk water. Furthermore, we introduce a method to calculate the effective diffusion constant along the confinement direction and find that the diffusion anomaly is absent. Moreover, we investigate the hydrogen bond dynamics of confined water and find that the hydrogen bond dynamics preserves the characteristics of HB dynamics in bulk water, such as a non-exponential behavior followed by an exponential tail of HB lifetime probability distributions and an Arrhenius temperature dependence of the average HB lifetime. The average number and lifetime of HBs decrease in confined water compared to bulk water at the same temperature. This reduction may be the origin of the reasons for the different physical properties of confined water from bulk water, such as the 40 K temperature shift.


PACS

61.20.Ja Computer simulation of liquid structure

65.20.-w Thermal properties of liquids

61.46.Fg Nanotubes

66.10.C- Diffusion and thermal diffusion

Subjects

Soft matter, liquids and polymers

Nanoscale science and low-D systems

Dates

Issue 50 (16 December 2009)

Received 16 June 2009, in final form 9 September 2009

Published 23 November 2009



View by subject




Export








Please login to access our web services, or create an account if you don't yet have one.

You must have cookies enabled in your web browser to be able to login.

Username
Password

Forgotten your password? Get a new one here.