Parametrisation in Dissipative Particle Dynamics: Applications in Complex Fluids

Mayoral-Villa, Estela; Nahmad-Achar, Eduardo

doi:10.1007/978-3-319-11487-3_5

Cited by 4 publications

(5 citation statements)

References 34 publications

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“…However, excessive amounts of any surfactant will cause property degradation of the material, and new specially designed surfactants circumvent the need for large quantities. Here it was shown that our simulation results improve upon the experimental values obtained in [17].…”

Section: Discussionsupporting

confidence: 77%

Scaling Properties in the Adsorption of Ionic Polymeric Surfactants on Generic Nanoparticles of Metallic Oxides by Mesoscopic Simulation

Mayoral

Nahmad-Achar

2014

Computational and Experimental Fluid Mechanics With Applications to Physics, Engineering and the Environment

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We study the scaling of adsorption isotherms of polyacrylic dispersants on generic surfaces of metallic oxides XnOm as a function of the number of monomeric units, using Electrostatic Dissipative Particle Dynamics simulations. The simulations show how the scaling properties in these systems emerge and how the isotherms rescale to a universal curve, reproducing reported experimental results. The critical exponent for these systems is also obtained, in perfect agreement with the scaling theory of deGennes. Some important applications are mentioned.

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Section: Discussionsupporting

confidence: 77%

Scaling Properties in the Adsorption of Ionic Polymeric Surfactants on Generic Nanoparticles of Metallic Oxides by Mesoscopic Simulation

Mayoral

Nahmad-Achar

2014

Computational and Experimental Fluid Mechanics With Applications to Physics, Engineering and the Environment

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“…Electrostatic DPD simulations have been performed [30] in order to study the radius of gyration of this molecule and compare with experimental data reported. The mapping used is showed in Figure 8.…”

Section: Radius Of Gyrationmentioning

confidence: 99%

Selected Topics of Computational and Experimental Fluid Mechanics

Klapp¹

2015

Environmental Science and Engineering

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“…As it is well-known, the collective and cooperative behavior emerge in systems with many particles making possible the use of coarse-grained simulations and scaling concepts for their study. One of these numerical techniques is the dissipative particle dynamic (DPD) methodology which is especially attractive to simulate correctly the hydrodynamics of complex liquids (for an extensive review of this methodology, see, for example, refs and ).…”

Section: Introductionmentioning

confidence: 99%

Multiscale Modeling of the Effect of Pressure on the Interfacial Tension and Other Cohesion Parameters in Binary Mixtures

Mayoral¹,

Nahmad-Achar

2016

J. Phys. Chem. B

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We study and predict the interfacial tension, solubility parameters, and Flory-Huggins parameters of binary mixtures as functions of pressure and temperature, using multiscale numerical simulation. A mesoscopic approach is proposed for simulating the pressure dependence of the interfacial tension for binary mixtures, at different temperatures, using classical dissipative particle dynamics (DPD). The thermodynamic properties of real systems are reproduced via the parametrization of the repulsive interaction parameters as functions of pressure and temperature via molecular dynamics simulations. Using this methodology, we calculate and analyze the cohesive energy density and the solubility parameters of different species obtaining excellent agreement with reported experimental behavior. The pressure- and temperature-dependent Flory-Huggins and repulsive DPD interaction parameters for binary mixtures are also obtained and validated against experimental data. This multiscale methodology offers the benefit of being applicable for any species and under difficult or nonfeasible experimental conditions, at a relatively low computational cost.

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Parametrisation in Dissipative Particle Dynamics: Applications in Complex Fluids

Cited by 4 publications

References 34 publications

Scaling Properties in the Adsorption of Ionic Polymeric Surfactants on Generic Nanoparticles of Metallic Oxides by Mesoscopic Simulation

Scaling Properties in the Adsorption of Ionic Polymeric Surfactants on Generic Nanoparticles of Metallic Oxides by Mesoscopic Simulation

Selected Topics of Computational and Experimental Fluid Mechanics

Multiscale Modeling of the Effect of Pressure on the Interfacial Tension and Other Cohesion Parameters in Binary Mixtures

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