Evolution from surface-influenced to bulk-like dynamics in nanoscopically confined water.

نویسندگان

  • Santiago Romero-Vargas Castrillón
  • Nicolás Giovambattista
  • Ilhan A Aksay
  • Pablo G Debenedetti
چکیده

We use molecular dynamics simulations to study the influence of confinement on the dynamics of a nanoscopic water film at T = 300 K and rho = 1.0 g cm(-3). We consider two infinite hydrophilic (beta-cristobalite) silica surfaces separated by distances between 0.6 and 5.0 nm. The width of the region characterized by surface-dominated slowing down of water rotational dynamics is approximately 0.5 nm, while the corresponding width for translational dynamics is approximately 1.0 nm. The different extent of perturbation undergone by the in-plane dynamic properties is evidence of rotational-translational decoupling. The local in-plane rotational relaxation time and translational diffusion coefficient collapse onto confinement-independent "master" profiles as long as the separation d >or= 1.0 nm. Long-time tails in the perpendicular component of the dipole moment autocorrelation function are indicative of anisotropic behavior in the rotational relaxation.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Dynamics of amphiphilic surfactants confined in montmorillonite slits with different cation exchange capacities.

Alkylammonium surfactants were nanoscopically confined between montmorillonite layers of varied negative surface charge, i.e., of varied cation exchange capacities. Dielectric relaxation spectroscopy was employed to probe the interfacial dynamics, arising from the mobility of the cations on the silicate surfaces, as a function of the confining walls' surface charge. Standard methods to dry the ...

متن کامل

Anomalies of water and hydrogen bond dynamics in hydrophobic nanoconfinement.

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 P-T plane are...

متن کامل

Water dynamics--the effects of ions and nanoconfinement.

Hydrogen bond dynamics of water in highly concentrated NaBr salt solutions and reverse micelles are studied using ultrafast 2D-IR vibrational echo spectroscopy and polarization-selective IR pump-probe experiments performed on the OD hydroxyl stretch of dilute HOD in H(2)O. The vibrational echo experiments measure spectral diffusion, and the pump-probe experiments measure orientational relaxatio...

متن کامل

Probing Water Density and Dynamics in the Chaperonin GroEL Cavity

ATP-dependent binding of the chaperonin GroEL to its cofactor GroES forms a cavity in which encapsulated substrate proteins can fold in isolation from bulk solution. It has been suggested that folding in the cavity may differ from that in bulk solution owing to steric confinement, interactions with the cavity walls, and differences between the properties of cavity-confined and bulk water. Howev...

متن کامل

Dynamics of poly„ethylene oxide... in nanoscale confinements: A computer simulations perspective

Molecular Dynamics simulations are used to explore the effect of severe –1 nanometer– confinement on the short-time dynamics of poly~ethylene oxide! ~PEO!. Bulk and intercalated systems have been atomistically modeled to comparatively illustrate their differences. In particular, we aim to trace the molecular level mechanisms responsible for the counter intuitive distribution of relaxation times...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:
  • The journal of physical chemistry. B

دوره 113 23  شماره 

صفحات  -

تاریخ انتشار 2009