Ułatwienia dostępu
Mesoscale modeling of soft matter requires a coarse-grained approach that bridges the gap between atomistic detail and macroscopic continuum. This presentation introduces Many-Body Dissipative Particle Dynamics (MDPD) as a method capable of reproducing such scales. We propose a systematic approach to parametrize an MDPD force-field, drawing inspiration from the well-established Martini coarse-graining procedure in molecular dynamics. Each particle in our simulations represents 4 heavy atoms on average and is classified in terms of its relative hydrophobicity. The versatility and accuracy of this method will be shown through several applications: the self-assembly of lipid bilayers, where we compare our simulations to traditional molecular dynamics and show a good agreement with properties such as the area per lipid, membrane thickness and bending modulus; the modeling of anionic surfactants, where we introduce electrostatic interactions and show a better representation of the surface tension isotherm for sodium dodecyl sulfate; and complex fluid dynamics phenomena. The latter includes droplet formation via the Rayleigh-Plateau instability in both pure liquids and surfactant-laden systems, where we show that the inherent thermal fluctuations at the mesoscale can affect the formation of satellite droplets and change the dynamics of the pinch-off in a liquid thread. These applications highlight the model's capability to capture both structural and dynamic properties, at a lower computational cost when compared to traditional molecular dynamics.