Journal
FARADAY DISCUSSIONS
Volume 144, Issue -, Pages 301-322Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b902479b
Keywords
-
Categories
Funding
- MICINN [FIS2007-65869-C03-03, FIS200765869-C03-01]
- UNED
- Ramon y Cajal research contract
- MOSNOHO [0505/ESP-0299]
- NSF [DMS02-39625, DMS07-08140]
- ONR [N00014-04-1-0565]
Ask authors/readers for more resources
An operational procedure is presented to compute explicitly the different terms in the generalized Langevin equation (GLE) for a few relevant variables obtained within Mori-Zwanzig formalism. The procedure amounts to introducing an artificial controlled parameter which can be tuned in such a way that the so-called projected dynamics becomes explicit and the GLE reduces to a Markovian equation. The projected dynamics can be realised in practice by introducing constraints, and it is shown that the Green-Kubo formulae computed with these dynamics do not suffer from the plateau problem. The methodology is illustrated in the example of star polymer molecules in a melt using their center of mass as relevant variables. Through this example, we show that not only the effective potentials, but also the friction forces and the noise play a very important role in the dynamics.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available