The Markovian assumption stating that memory effects can be neglected is a crucial assumption in the theory of coarse-graining. We investigate the coarse-graining of a one-dimensional chain of oscillators where the atoms are grouped into clusters or blobs. When the interaction between oscillators is through Hookean springs, the cluster dynamics is non-Markovian, as has been recently noted by Cubero and Yaliraki [J. Chem. Phys. 122, 03418 (2005)]. When the oscillators interact through a nonlinear potential of the Lennard-Jones type, the dynamics turns out to be Markovian. The different behavior in both types of interactions is attributed to the persistence of sound waves in the harmonic case, which are strongly suppressed in the nonlinear case.
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28 November 2006
Research Article|
November 22 2006
Markovian approximation in a coarse-grained description of atomic systems
Carmen Hijón;
Carmen Hijón
Departamento Física Fundamental,
Universidad Nacional de Educación a Distancia
, Apartado 60141E, 28080 Madrid, Spain
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Mar Serrano;
Mar Serrano
Departamento Física Fundamental,
Universidad Nacional de Educación a Distancia
, Apartado 60141E, 28080 Madrid, Spain
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Pep Español
Pep Español
a)
Departamento Física Fundamental,
Universidad Nacional de Educación a Distancia
, Apartado 60141E, 28080 Madrid, Spain
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a)
Electronic mail: pep@fisfun.uned.es
J. Chem. Phys. 125, 204101 (2006)
Article history
Received:
July 03 2006
Accepted:
October 17 2006
Connected Content
A commentary has been published:
Response to “Comment on ‘Markovian approximation in a coarse-grained description of atomic systems’ ” [J. Chem. Phys. 128, 147101 (2008)]
A related article has been published:
Comment on “Markovian approximation in a coarse-grained description of atomic systems” [J. Chem. Phys. 125, 204101 (2006)]
Citation
Carmen Hijón, Mar Serrano, Pep Español; Markovian approximation in a coarse-grained description of atomic systems. J. Chem. Phys. 28 November 2006; 125 (20): 204101. https://doi.org/10.1063/1.2390701
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