Articles producció científica> Enginyeria Química

Generalized Energy-Conserving Dissipative Particle Dynamics with Reactions

  • Dades identificatives

    Identificador: imarina:9258973
    Autors:
    Lisal, MartinLarentzos, James PAvalos, Josep BonetMackie, Allan DBrennan, John K
    Resum:
    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.
  • Altres:

    Autor segons l'article: Lisal, Martin; Larentzos, James P; Avalos, Josep Bonet; Mackie, Allan D; Brennan, John K
    Departament: Enginyeria Química
    Autor/s de la URV: Bonet Avalos, José / Mackie Walker, Allan Donald
    Paraules clau: Equation-of-state simulations shock model mixtures high-temperature fluid conservation
    Resum: 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.
    Àrees temàtiques: 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
    Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
    Adreça de correu electrònic de l'autor: allan.mackie@urv.cat josep.bonet@urv.cat
    Identificador de l'autor: 0000-0002-1819-7820 0000-0002-7339-9564
    Data d'alta del registre: 2024-10-12
    Versió de l'article dipositat: info:eu-repo/semantics/acceptedVersion
    Enllaç font original: https://pubs.acs.org/doi/10.1021/acs.jctc.1c01294
    URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
    Referència a l'article segons font original: Journal Of Chemical Theory And Computation. 18 (4): 2503-2512
    Referència de l'ítem segons les normes APA: Lisal, Martin; Larentzos, James P; Avalos, Josep Bonet; Mackie, Allan D; Brennan, John K (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 de l'article: 10.1021/acs.jctc.1c01294
    Entitat: Universitat Rovira i Virgili
    Any de publicació de la revista: 2022
    Tipus de publicació: Journal Publications
  • Paraules clau:

    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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