Influence of Longitudinal Dipole on Mesophase Formation via Computer Simulation

Satoh, Katsuhiko; Mita, Shigeru; Kondō, Shōichi

doi:10.1080/10587259708042344

Cited by 12 publications

(1 citation statement)

References 31 publications

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“…Each molecule was described as one Gay-Berne particle with a point multipole expansion including charge, dipole and quadrupole located at the molecular center of mass. While other Gay-Berne models that treat electrostatic interactions have been reported, [8][9][10] including those with single 11,12 and multiple 13 off-center multipole sites, they are limited in their use of point dipoles 11,13 or quadrupoles 14 only and have mostly been applied to the study of liquid crystals. The novelty of our physics-based model lies in its full treatment of electrostatics and its applicability and transferability to hydrogen-bonding liquids and mixtures.…”

Section: Introductionmentioning

confidence: 99%

A transferable coarse-grained model for hydrogen-bonding liquids

Golubkov

Ren

2008

Phys. Chem. Chem. Phys.

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We present here a recent development of a generalized coarse-grained model for use in molecular simulations. In this model, interactions between coarse-grained particles consist of both van der Waals and explicit electrostatic components. As a result, the coarse-grained model offers the transferability that is lacked by most current effectivepotential based approaches. The previous center-of-mass framework 1 is generalized here to include arbitrary off-center interaction sites for both Gay-Berne and multipoles. The new model has been applied to molecular dynamic simulations of neat methanol liquid. By placing a single point multipole at the oxygen atom rather than at the center of mass of methanol, there is a significant improvement in the ability to capture hydrogenbonding. The critical issue of transferability of the coarse-grained model is verified on methanolwater mixtures, using parameters derived from neat liquids without any modification. The mixture density and internal energy from coarse-grained molecular dynamics simulations show good agreement with experimental measurements, on a par with what has been obtained from more detailed atomic models. By mapping the dynamics trajectory from the coarse-grained simulation into the allatom counterpart, we are able to investigate atomic .level structure and interaction. Atomic radial distribution functions of neat methanol, neat water and mixtures compare favorably to experimental measurements. Furthermore, hydrogen-bonded 6-and 7-molecule chains of water and methanol observed in the mixture are in agreement with previous atomic simulations.

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