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Coarse-grained interaction potentials for anisotropic molecules

Babadi, M ; Sharif University of Technology | 2006

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  1. Type of Document: Article
  2. DOI: 10.1063/1.2179075
  3. Publisher: 2006
  4. Abstract:
  5. We have proposed an efficient parametrization method for a recent variant of the Gay Berne potential for dissimilar and biaxial particles [Phys. Rev. E 67, 041710 (2003)] and demonstrated it for a set of small organic molecules. Compared with the previously proposed coarse-grained models, the new potential exhibits a superior performance in close contact and large distant interactions. The repercussions of thermal vibrations and elasticity have been studied through a statistical method. The study justifies that the potential of mean force is representable with the same functional form, extending the application of this coarse-grained description to a broader range of molecules. Moreover, the advantage of employing coarse-grained models over truncated atomistic summations with large distance cutoffs has been briefly studied. © 2006 American Institute of Physics
  6. Keywords:
  7. Atomic physics ; Elasticity ; Particles (particulate matter) ; Vibrations (mechanical) ; Atomistic summations ; Coarse-grained models ; Gay Berne potential ; Interaction potentials ; Molecular dynamics
  8. Source: Journal of Chemical Physics ; Volume 124, Issue 17 , 2006 ; 00219606 (ISSN)
  9. URL: https://aip.scitation.org/doi/10.1063/1.2179075