Some issues on the calculation of interfacial properties by molecular simulation

Duque, Daniel; Vega, Lourdes F.

doi:doi:10.1063/1.1802672

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High T_g photorefractive polymers: Influence of the chromophores’ β tensor

In this paper we study the effect of the chromophores’ β tensor active components on the diffraction efficiency of a high Tg photorefractive polymer. In particular, we study the two simplest structures with nonvanishing dipole moment, the one-dimension push-pull systems, and the Λ-shaped chromophores. We have developed a model that relate the diffraction efficiency expression with experimental conditions and microscopic properties of the molecules used. Using this model we determine the optimum ...

Simulation of electric double layers with multivalent counterions: Ion size effect

In this paper, the structure of the electric double layer in the presence of (mostly) multivalent counterions is investigated through Monte Carlo simulations. Unlike previous similar studies addressing this matter, the difference of this study lies in the use of realistic hydrated ion sizes. Additionally, two different methods for calculating energies in the Metropolis algorithm are applied. The obtained results show that the conclusions of preceding papers must be revised. In particular, our si...

Some of the pitfalls that may befall molecular simulations of interfaces are discussed. They are all related to the calculation of the pressure tensor profiles, which are needed in order to compute surface tensions. We focus on three controversial points: (1) the calculation of the pressure tensor profiles for polyatomic systems, in particular, when the SHAKE algorithm is employed, (2) the addition of long-range corrections to compensate the truncation of the potential, and (3) the importance of including adequate error intervals with the results. Most of the conclusions are general, but some specifically apply to multiple site molecular-dynamics simulations. © 2004 American Institute of Physics.