Dissipative Particle Dynamics (DPD) has shown a great potential in studying the dynamics and rheological properties of soft matter; however, it is associated with deficiencies in describing the characteristics of entangled polymer melts. DPD deficiencies are usually correlated to the time integrating method and the unphysical bond crossings due to utilization of soft potentials. One shortcoming of DPD thermostat is the inability to produce real values of Schmidt number for fluids. In order to overcome this, an alternative Lowe-Anderson (LA) method, which successfully stabilizes the temperature, is used in the present work. Additionally, a segmental repulsive potential was introduced to avoid unphysical bond crossings. The performance of the method in simulating polymer systems is discussed by monitoring the static and dynamic characteristics of polymer chains and the results from the LA method are compared to standard DPD simulations. The performance of the model is evaluated on capturing the main shear flow properties of entangled polymer systems. Finally the linear and nonlinear viscoelastic properties of such systems are discussed.
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Nanomaterials (Basel)
January 2025
Guangdong Provincial Key Laboratory of Electronic Functional Materials and Devices, Huizhou University, Huizhou 516001, China.
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View Article and Find Full Text PDFJ Chem Phys
December 2024
School of Mathematical Sciences, Shanghai Jiao Tong University, Shanghai 200240, China.
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Laboratory for Molecular Modeling, National Institute of Chemistry, Hajdrihova 19, SI-1001 Ljubljana, Slovenia.
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January 2025
Université Toulouse III Paul Sabatier, CIRIMAT, UMR-CNRS 5085, Toulouse Cedex 9 31062, France.
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View Article and Find Full Text PDFMaterials (Basel)
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