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Issue 37, 2011
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Development of a coarse-grained model for simulations of tridecanoin liquid–solid phase transitions

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Abstract

Novel coarse-grained models for molecular dynamics of tridecanoin melts are here proposed as results of a coarse-graining step procedure. The procedure is implemented to develop three coarse-grained models of increasing number of particle types from two to four. Force fields are computed by minimization of the deviations of appropriate distribution functions of the coarse-grained models from those of a reference atomistic one. Density, diffusivity and shear viscosity are computed by numerical simulation and compared with experimental values. The ability of each model to describe liquid–solid transitions is also analyzed. In particular, the model with four types of coarse-grained beads shows a transition from a liquid to a crystal phase.

Graphical abstract: Development of a coarse-grained model for simulations of tridecanoin liquid–solid phase transitions

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Publication details

The article was received on 03 Mar 2011, accepted on 20 Jul 2011 and first published on 22 Aug 2011


Article type: Paper
DOI: 10.1039/C1CP20604D
Citation: Phys. Chem. Chem. Phys., 2011,13, 16618-16628
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    Development of a coarse-grained model for simulations of tridecanoin liquid–solid phase transitions

    A. Brasiello, S. Crescitelli and G. Milano, Phys. Chem. Chem. Phys., 2011, 13, 16618
    DOI: 10.1039/C1CP20604D

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