Coarse-grained rigid blob model for soft matter simulations

Journal of Chemical Physics

Volumn 122, Issue 23, 2005, Pages

  Chao, Sheng D ^a,b   Kress, Joel D ^a   Redondo, Antonio ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b NATIONAL TAIWAN UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

COARSE-GRAINED MULTISCALE MOLECULAR SIMULATION METHOD; INTERMOLECULAR INTERACTIONS; INTERMOLECULAR POTENTIAL; MULTIPOLAR INTERACTIONS;

ALGORITHMS; ANISOTROPY; DATA PROCESSING; ELECTRONIC STRUCTURE; ELEMENTARY PARTICLES; HARMONIC ANALYSIS; MOLECULAR DYNAMICS; MOLECULAR PHYSICS; POLYMERS; POTENTIAL ENERGY;

COMPUTER SIMULATION;

EID: 21644450880     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1938193     Document Type: Article

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36. ij(r) to emphasize the fact that for different pairs of blob types we have different potentials. We have chosen not to do so for notational simplicity. A similar argument can be made for similar quantities appearing later on in the paper.
37. The interaction regions could be associated with a mass if the potential energy is gravitational. However, for all cases we are likely to consider the gravitational potential energy will be too small to be of any import.
38. A less general approach employing a Taylor series expansion has been proposed in O. Hahn, L. D. Site, and K. Kremer, Macromol. Theory Simul. 10, 288 (2001). This work differs from ours as follows: (1) It focuses on the second mass moments and does not provide a detailed discussion of the effect of other tensors on the potential. (2) The authors choose to incorporate the second mass moments into the potential by shifting the distance parameter to a form similar to the familiar Gay-Berne approach (Ref.).
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