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A Coarse-grained method based on the analysis of short molecular dynamics trajectories for the simulation of non-Markovian dynamics of molecules adsorbed in microporous materials

Pintus, Alberto M. and Gabrieli, Andrea and Pazzona, Federico Giovanni and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2014) A Coarse-grained method based on the analysis of short molecular dynamics trajectories for the simulation of non-Markovian dynamics of molecules adsorbed in microporous materials. The Journal of Chemical Physics, Vol. 141 (7). eISSN 1089-7690. Article.

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DOI: 10.1063/1.4890743

Abstract

We developed a coarse-grained model suitable for the study of adsorbed molecules in microporous materials. A partition of the space available to the motion of adsorbed molecules was carried out, which allows to formulate the dynamics in terms of jumps between discrete regions. The probabilities of observing given pairs of successive jumps were calculated from Molecular Dynamics (MD) simulations, performed on small systems, and used to drive the motion of molecules in a lattice-gas model. Dynamics is thus reformulated in terms of event-space dynamics and this allows to treat the system despite its inherent non markovity. Despite the assumptions enforced in the algorithm, results show that it can be applied to various spherical molecules adsorbed in the all-silica zeolite ITQ-29, establishing a suitable direct bridge between MD simulation results and coarse-grained models.

Item Type:Article
ID Code:10180
Status:Published
Refereed:Yes
Uncontrolled Keywords:Zeolites, molecular dynamics, Eigenvalues, adsorbed molecules, random walks
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:002 Altri enti e centri di ricerca del Nord Sardegna > INSTM-Consorzio Interuniversitario Nazionale per la Scienza e la Tecnologia dei Materiali, Unità di ricerca di Sassari
001 Università di Sassari > 01-a Nuovi Dipartimenti dal 2012 > Chimica e Farmacia
Publisher:American Institute of Physics
eISSN:1089-7690
Deposited On:15 Oct 2014 15:54

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