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Non-Newtonian dynamics modelled with non-linear transport coefficients at the mesoscale by using dissipative particle dynamics

  • Datos identificativos

    Identificador: imarina:9407113
    Autores:
    Naseri, AliPerez, Clara SaluenaAvalos, Josep Bonet
    Resumen:
    We derive the algorithms for the dynamics of the standard dissipative particle dynamics model (DPD) for a velocity-dependent friction coefficient. By introducing simple estimators of the local rate of strain we propose an interparticle friction coefficient that decreases for high deformation rates, eventually leading to the macroscopic shear-thinning behaviour. We have derived the appropriate fluctuation-dissipation theorems that include the correction of the spurious behaviour due to the coupling of the non-linear friction and the fluctuations. The consistency of the model has been numerically investigated, including the Maxwell-Boltzmann distribution for the particle velocities as well as the comparison with the standard linear model for various stresses. The shear-thinning behaviour is clearly reported. Finally, along with the important methodological aspects related to the derivation of the algorithms for non-linear interparticle friction, we introduce a novel two-step algorithm that permits us the integration of the dynamic equations of the DPD model without the explicit derivation of the corrective terms due to the spurious behaviour.
  • Otros:

    Autor según el artículo: Naseri, Ali; Perez, Clara Saluena; Avalos, Josep Bonet
    Departamento: Enginyeria Química
    Autor/es de la URV: Bonet Avalos, José / Salueña Pérez, Clara
    Palabras clave: Equatio Fluctuations Simulation
    Resumen: We derive the algorithms for the dynamics of the standard dissipative particle dynamics model (DPD) for a velocity-dependent friction coefficient. By introducing simple estimators of the local rate of strain we propose an interparticle friction coefficient that decreases for high deformation rates, eventually leading to the macroscopic shear-thinning behaviour. We have derived the appropriate fluctuation-dissipation theorems that include the correction of the spurious behaviour due to the coupling of the non-linear friction and the fluctuations. The consistency of the model has been numerically investigated, including the Maxwell-Boltzmann distribution for the particle velocities as well as the comparison with the standard linear model for various stresses. The shear-thinning behaviour is clearly reported. Finally, along with the important methodological aspects related to the derivation of the algorithms for non-linear interparticle friction, we introduce a novel two-step algorithm that permits us the integration of the dynamic equations of the DPD model without the explicit derivation of the corrective terms due to the spurious behaviour.
    Áreas temáticas: Astronomia / física Biodiversidade Biotecnología Chemistry, physical Ciência da computação Ciência de alimentos Ciências agrárias i Ciências ambientais Ciências biológicas i Ciências biológicas ii Engenharias ii Engenharias iii Engenharias iv Ensino Farmacia General medicine General physics and astronomy Geociências Interdisciplinar Matemática / probabilidade e estatística Materiais Medicina i Medicina ii Odontología Physical and theoretical chemistry Physics and astronomy (all) Physics and astronomy (miscellaneous) Physics, atomic, molecular & chemical Química
    Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
    Direcció de correo del autor: josep.bonet@urv.cat clara.saluena@urv.cat
    Identificador del autor: 0000-0002-7339-9564 0000-0001-7595-8588
    Fecha de alta del registro: 2025-03-03
    Versión del articulo depositado: info:eu-repo/semantics/publishedVersion
    Referencia al articulo segun fuente origial: Physical Chemistry Chemical Physics. 27 (1): 190-205
    Referencia de l'ítem segons les normes APA: Naseri, Ali; Perez, Clara Saluena; Avalos, Josep Bonet (2024). Non-Newtonian dynamics modelled with non-linear transport coefficients at the mesoscale by using dissipative particle dynamics. Physical Chemistry Chemical Physics, 27(1), 190-205. DOI: 10.1039/d4cp02951h
    URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2024
    Tipo de publicación: Journal Publications
  • Palabras clave:

    Chemistry, Physical,Physical and Theoretical Chemistry,Physics and Astronomy (Miscellaneous),Physics, Atomic, Molecular & Chemical
    Equatio
    Fluctuations
    Simulation
    Astronomia / física
    Biodiversidade
    Biotecnología
    Chemistry, physical
    Ciência da computação
    Ciência de alimentos
    Ciências agrárias i
    Ciências ambientais
    Ciências biológicas i
    Ciências biológicas ii
    Engenharias ii
    Engenharias iii
    Engenharias iv
    Ensino
    Farmacia
    General medicine
    General physics and astronomy
    Geociências
    Interdisciplinar
    Matemática / probabilidade e estatística
    Materiais
    Medicina i
    Medicina ii
    Odontología
    Physical and theoretical chemistry
    Physics and astronomy (all)
    Physics and astronomy (miscellaneous)
    Physics, atomic, molecular & chemical
    Química
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