Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics

Details Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics

2005-04-06

arxiv.org/abs/cond-mat/0504146v2

Physics

Condensed Matter

Soft Condensed Matter

Submitted to J.Chem Phys,in press. Spurious figure removed from submission. Replaced with identical paper in two-column format

Scientific paper

The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K. Density-functional theory, paired with a modern exchange-correlation functional (PBE), provides an excellent agreement for the structural properties and binding energy of the water monomer and dimer. On the other hand, the structural and dynamical properties of the bulk liquid show a clear enhancement of the local structure compared to experimental results; a distinctive transition to liquid-like diffusion occurs in the simulations only at the elevated temperature of 400 K. Extensive runs of up to 50 picoseconds are needed to obtain well-converged thermal averages; the use of ultrasoft or norm-conserving pseudopotentials and the larger plane-wave sets associated with the latter choice had, as expected, only negligible effects on the final result. Finite-size effects in the liquid state are found to be mostly negligible for systems as small as 32 molecules per unit cell.

Affiliated with

Also associated with

No associations

Rating

Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics 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 Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-361833