Finite temperature properties of clusters by replica exchange metadynamics: the water nonamer

Details Finite temperature properties of clusters by replica exchange metadynamics: the water nonamer Finite temperature properties of clusters by replica exchange metadynamics: the water nonamer

2011-03-04

arxiv.org/abs/1103.0972v1

J. Am. Chem. Soc. 133, 2535-2540 (2011)

Physics

Condensed Matter

Statistical Mechanics

J. Am. Chem. Soc. 133, 2535-2540 (2011)

Scientific paper

10.1021/ja1076316

We introduce an approach for the accurate calculation of thermal properties of classical nanoclusters. Based on a recently developed enhanced sampling technique, replica exchange metadynamics, the method yields the true free energy of each relevant cluster structure, directly sampling its basin and measuring its occupancy in full equilibrium. All entropy sources, whether vibrational, rotational anharmonic and especially configurational -- the latter often forgotten in many cluster studies -- are automatically included. For the present demonstration we choose the water nonamer (H2O)9, an extremely simple cluster which nonetheless displays a sufficient complexity and interesting physics in its relevant structure spectrum. Within a standard TIP4P potential description of water, we find that the nonamer second relevant structure possesses a higher configurational entropy than the first, so that the two free energies surprisingly cross for increasing temperature.

Affiliated with

Also associated with

No associations

Rating

Finite temperature properties of clusters by replica exchange metadynamics: the water nonamer 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 Finite temperature properties of clusters by replica exchange metadynamics: the water nonamer, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Finite temperature properties of clusters by replica exchange metadynamics: the water nonamer will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-8359