Reference : Coupled molecular-dynamics and finite-element-method simulations for the kinetics of ...
Scientific journals : Article
Engineering, computing & technology : Multidisciplinary, general & others
http://hdl.handle.net/10993/41925
Coupled molecular-dynamics and finite-element-method simulations for the kinetics of particles subjected to field-mediated forces
English
Cascio, Michele [University of Catania, Via S. Sofia 64, 95123 Catania, Italy > Department of Physics and Astronomy > > ; CNR-IMM, Z.I. strada VIII 5, 95121 Catania, Italy > > > ; INFN-Catania, Via S. Sofia 62, 95123 Catania, Italy]
Baroli, Davide mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Engineering Research Unit >]
Bordas, Stéphane mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Engineering Research Unit >]
Deretzis, Ioannis [CNR-IMM, Z.I. strada VIII 5, 95121 Catania, Italy]
Falci, Giuseppe [University of Catania, Via S. Sofia 64, 95123 Catania, Italy > Department of Physics and Astronomy > > ; University of Catania, Via S. Sofia 64, 95123 Catania, Italy]
Magliano, Antonino [CNR-IMM, Z.I. strada VIII 5, 95121 Catania, Italy]
La Magna, Antonino [CNR-IMM, Z.I. strada VIII 5, 95121 Catania, Italy]
17-Jun-2019
Physical Review. E ,Statistical, Nonlinear, and Soft Matter Physics
American Physical Society
99
6
Yes (verified by ORBilu)
International
1539-3755
1550-2376
College Park
MD
[en] A computational approach that couples molecular-dynamics (MD) and the-finite-element-method (FEM) technique is here proposed for the theoretical study of the dynamics of particles subjected to electromechanical forces. The system consists of spherical particles (modeled as micrometric rigid bodies with proper densities and dielectric functions) suspended in a colloidal solution, which flows in a microfluidic channel in the presence of a generic nonuniform variable electric field generated by electrodes. The particles are subjected to external forces (e.g., drag or gravity) which satisfy a particlelike formulation that is typical of the MD approach, along with an electromechanical force that, in turn, requires the three-dimensional self-consistent solutions of correct continuum field equations during the integration of the equations of motion. In the MD-FEM method used in this work, the finite element method is applied to solve the continuum field equations while the MD technique is used for the stepwise explicit integration of the equations of motion. Our work shows the potential of coupled MD-FEM simulations for the study of electromechanical particles and opens a double perspective for implementing (a) MD away from the field of atomistic simulations and (b) the continuum-particle approach to cases where the conventional force evaluation used in MD is not applicable.
Researchers ; Professionals ; Students ; General public ; Others
http://hdl.handle.net/10993/41925
10.1103/PhysRevE.99.063307

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