title: 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.
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.
authors.affiliation: Dipartimento di Chimica e Farmacia, Università degli Studi di Sassari and Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali (INSTM), Unità di Ricerca di Sassari, via Vienna, 2, I-07100 Sassari, Italy.
authors.forename: Alberto M
authors.initials: AM
authors.lastname: Pintus
authors.affiliation: Dipartimento di Chimica e Farmacia, Università degli Studi di Sassari and Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali (INSTM), Unità di Ricerca di Sassari, via Vienna, 2, I-07100 Sassari, Italy.
authors.forename: Andrea
authors.initials: A
authors.lastname: Gabrieli
authors.affiliation: Dipartimento di Chimica e Farmacia, Università degli Studi di Sassari and Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali (INSTM), Unità di Ricerca di Sassari, via Vienna, 2, I-07100 Sassari, Italy.
authors.forename: Federico G
authors.initials: FG
authors.lastname: Pazzona
authors.affiliation: Dipartimento di Chimica e Farmacia, Università degli Studi di Sassari and Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali (INSTM), Unità di Ricerca di Sassari, via Vienna, 2, I-07100 Sassari, Italy.
authors.forename: Pierfranco
authors.initials: P
authors.lastname: Demontis
authors.affiliation: Dipartimento di Chimica e Farmacia, Università degli Studi di Sassari and Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali (INSTM), Unità di Ricerca di Sassari, via Vienna, 2, I-07100 Sassari, Italy.
authors.forename: Giuseppe B
authors.initials: GB
authors.lastname: Suffritti
mesh_terms: D000327:Adsorption; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D013997:Time Factors; D017641:Zeolites / Q000737:chemistry
chemical_list: D017641:Zeolites