Articles producció científica> Enginyeria Química

Generalized Energy-Conserving Dissipative Particle Dynamics with Reactions

  • Datos identificativos

    Identificador: imarina:9258973
    Handle: http://hdl.handle.net/20.500.11797/imarina9258973
  • Autores:

    Lísal M
    Larentzos JP
    Avalos JB
    Mackie AD
    Brennan JK
  • Otros:

    Autor según el artículo: Lísal M; Larentzos JP; Avalos JB; Mackie AD; Brennan JK
    Departamento: Enginyeria Química
    Autor/es de la URV: Bonet Avalos, José / Mackie Walker, Allan Donald
    Palabras clave: Equation-of-state simulations shock model mixtures high-temperature fluid conservation
    Resumen: We present an extension of the generalized energy-conserving dissipative particle dynamics method (J. Bonet Avalos, et al., Phys Chem Chem Phys, 2019, 21, 24891-24911) to include chemical reactivity, denoted GenDPDE-RX. GenDPDE-RX provides a means of simulating chemical reactivity at the micro- and mesoscales, while exploiting the attributes of density- and temperature-dependent many-body force fields, which include improved transferability and scalability compared to two-body pairwise models. The GenDPDE-RX formulation considers intra-particle reactivity via a coarse-grain reactor construct. Extent-of-reaction variables assigned to each coarse-grain particle monitor the temporal evolution of the prescribed reaction mechanisms and kinetics assumed to occur within the particle. Descriptions of the algorithm, equations of motion, and numerical discretization are presented, followed by verification of the GenDPDE-RX method through comparison with reaction kinetics theoretical model predictions. Demonstrations of the GenDPDE-RX method are performed using constant-volume adiabatic heating simulations of three different reaction models, including both reversible and irreversible reactions, as well as multistep reaction mechanisms. The selection of the demonstrations is intended to illustrate the flexibility and generality of the method but is inspired by real material systems that span from fluids to solids. Many-body force fields using analytical forms of the ideal gas, Lennard-Jones, and exponential-6 equations of state are used for demonstration, although application to other forms of equation of states is possible. Finally, the flexibility of the GenDPDE-RX framework is addressed with a brief discussion of other possible adaptations and extensions of the method.
    Áreas temáticas: Química Physics, atomic, molecular & chemical Physical and theoretical chemistry Medicina i Materiais Matemática / probabilidade e estatística Interdisciplinar Farmacia Engenharias iii Computer science applications Ciências biológicas ii Ciências biológicas i Ciência da computação Chemistry, physical Chemistry, multidisciplinary Biotecnología Astronomia / física
    Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
    Direcció de correo del autor: josep.bonet@urv.cat allan.mackie@urv.cat
    Identificador del autor: 0000-0002-7339-9564 0000-0002-1819-7820
    Fecha de alta del registro: 2023-02-23
    Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
    Enlace a la fuente original: https://pubs.acs.org/doi/10.1021/acs.jctc.1c01294
    URL Documento de licencia: http://repositori.urv.cat/ca/proteccio-de-dades/
    Referencia al articulo segun fuente origial: Journal Of Chemical Theory And Computation. 18 (4): 2503-2512
    Referencia de l'ítem segons les normes APA: Lísal M; Larentzos JP; Avalos JB; Mackie AD; Brennan JK (2022). Generalized Energy-Conserving Dissipative Particle Dynamics with Reactions. Journal Of Chemical Theory And Computation, 18(4), 2503-2512. DOI: 10.1021/acs.jctc.1c01294
    DOI del artículo: 10.1021/acs.jctc.1c01294
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2022
    Tipo de publicación: Journal Publications
  • Palabras clave:

    Chemistry, Multidisciplinary,Chemistry, Physical,Computer Science Applications,Physical and Theoretical Chemistry,Physics, Atomic, Molecular & Chemical
    Equation-of-state
    simulations
    shock
    model
    mixtures
    high-temperature
    fluid
    conservation
    Química
    Physics, atomic, molecular & chemical
    Physical and theoretical chemistry
    Medicina i
    Materiais
    Matemática / probabilidade e estatística
    Interdisciplinar
    Farmacia
    Engenharias iii
    Computer science applications
    Ciências biológicas ii
    Ciências biológicas i
    Ciência da computação
    Chemistry, physical
    Chemistry, multidisciplinary
    Biotecnología
    Astronomia / física
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