Size stratification of bidisperse colloidal mixtures during vertical drying was investigated using the implicit solvent Langevin dynamics (LD) simulation and the explicit solvent lattice Boltzmann (LB) method. Simulations were performed for the Péclet number () over a wide range of 1-1000. In the case of a low size ratio of 2, mild stratification was observed in both simulation methods, in contrast to distinct stratification with thick "small-on-top" or "large-on-top" layers. The LD simulations exhibited a "small-on-top" stratification or mixed state. In contrast, the LB simulations exhibited a "large-on-top" or mixed state, according to the variation in . The results demonstrated that the explicit solvent reduced the collective diffusion under moderate conditions. This suppressed the steep concentration gradient of small particles in the packed region of particles near the air-solvent interface. Thus, distinguishable stratification patterns were obtained for the implicit and explicit solvent models.
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J Chem Inf Model
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Donostia International Physics Center (DIPC), 20018 Donostia-San Sebastián, Spain.
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Lawrence Livermore National Laboratory, Livermore, California 94550, United States.
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Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna, Austria.
We employ mesoscopic simulations to study the thermophoretic motion of polymers in a solvent via multiparticle collision dynamics (MPCD). As the usual solvent-monomer collision rules employed in MPCD involving polymers fail to cause thermophoresis, we extend the technique by introducing explicit solvent-monomer interactions, while the solvent molecules remain ideal with respect to one another. We find that with purely repulsive polymer-solvent interaction, the polymer exhibits thermophilic behavior, whereas to display thermophobic behavior, the polymer-solvent potential requires the presence of attractions between solvent particles and monomers, in accordance with previous experimental findings.
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Environmental Economics (EnvEcon), Department of Engineering Management, Faculty of Business and Economics, University of Antwerp, Prinsstraat 13, 2000 Antwerp, Belgium; Flanders Make@UAntwerp, 2000 Antwerp, Belgium; NANOlight Centre of Excellence, Prinsstraat 13, 2000 Antwerp, Belgium. Electronic address:
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Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, PL-30239 Krakow, Poland. Electronic address:
Chitosan, a biocompatible polysaccharide, finds a wide range of applications, inter alia as an antimicrobial agent, stabilizer of food products, cosmetics, and in the targeted delivery of drugs and stem cells. This work represents a comprehensive review of the properties of chitosan molecule and its aqueous solutions uniquely combining theoretical modeling and experimental results. The emphasis is on physicochemical aspects which were sparsely considered in previous reviews.
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