Polarizable water model for Dissipative Particle Dynamics
ORAL
Abstract
Dissipative Particle Dynamics (DPD) is an efficient particle-based method for modeling mesoscopic behavior of fluid systems. DPD forces conserve the momentum resulting in a correct description of hydrodynamic interactions. Polarizability has been introduced into some coarse-grained particle-based simulation methods; however it has not been done with DPD before. We developed a new polarizable coarse-grained water model for DPD, which employs long-range electrostatics and Drude oscillators. In this talk, we will present the model and its applications in simulations of membrane systems, where polarization effects play an essential role.
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Authors
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Igor Pivkin
Institute of Computational Science, Faculty of Informatics, University of Lugano
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Emanuel Peter
Institute of Computational Science, Faculty of Informatics, University of Lugano