Articles producció científica> Enginyeria Química

Molecular dynamics algorithm enforcing energy conservation for microcanonical simulations

  • Identification data

    Identifier: PC:785
    Handle: https://hdl.handle.net/20.500.11797/PC785
    Authors:
    Avalos, J.B.Salueña, C.
    Abstract:
    10.1103/PhysRevE.89.053314

  • Others:

    Author, as appears in the article.: Avalos, J.B. Salueña, C.
    Papper version: info:eu-repo/semantics/publishedVersion
    Department: Enginyeria Mecànica Enginyeria Química
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Abstract: A reversible algorithm [enforced energy conservation (EEC)] that enforces total energy conservation for microcanonical simulations is presented. The key point is the introduction of the discrete-gradient method to define the forces from the conservative potentials, instead of the direct use of the force field at the actual position of the particle. We have studied the performance and accuracy of the EEC in two cases, namely Lennard-Jones fluid and a simple electrolyte model. Truncated potentials that usually induce inaccuracies in energy conservation are used. In particular, the reaction field approach is used in the latter. The EEC is able to preserve energy conservation for a long time, and, in addition, it performs better than the Verlet algorithm for these kinds of simulations.
    Entity: Universitat Rovira i Virgili.
    Journal publication year: 2014
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 2470-0053
    First page: 53314
    Journal volume: 89