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