Structural Anisotropy in Polar Fluids Subjected to Periodic Boundary Conditions
نویسندگان
چکیده
منابع مشابه
Structural Anisotropy in Polar Fluids Subjected to Periodic Boundary Conditions
A heuristic model based on dielectric continuum theory for the long-range solvation free energy of a dipolar system possessing periodic boundary conditions (PBCs) is presented. The predictions of the model are compared to simulation results for Stockmayer fluids simulated using three different cell geometries. The boundary effects induced by the PBCs are shown to lead to anisotropies in the app...
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Alexander P. McCauley,1 F. S. S. Rosa,2,3 Alejandro W. Rodriguez,4,5 John D. Joannopoulos,1 D. A. R. Dalvit,3 and Steven G. Johnson4 1Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA 2Laboratoire Charles Fabry, Institut d’Optique, CNRS, Université Paris-Sud, Campus Polytechnique, RD128, F-91127 Palaiseau Cedex, France 3Theoretical Division, Los A...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2011
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct200592k