We present a method that exploits self-consistent simulation of coarse-grained and fine-grained models in order to analyze properties of physical systems. The method uses the coarse-grained model to obtain a first estimate of the quantity of interest, before computing a correction by analyzing properties of the fine system. We illustrate the method by applying it to the Asakura-Oosawa model of colloid-polymer mixtures. We show that the liquid-vapor critical point in that system is affected by three-body interactions which are neglected in the corresponding coarse-grained model. We analyze the size of this effect and the nature of the three-body interactions. We also analyze the accuracy of the method as a function of the associated computational effort.
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http://dx.doi.org/10.1063/1.5120833 | DOI Listing |
Soft Matter
November 2023
Department of Chemical Engineering, University of California, Santa Barbara, Santa Barbara, CA, USA.
Understanding nonequilibrium interactions of multi-component colloidal suspensions is critical for many dynamical settings such as self-assembly and material processing. A key question is how the nonequilibrium distributions of individual components influence the effective interparticle interactions and flow behavior. In this work, we develop a first-principle framework to study a bidisperse suspension of colloids and depletants using a Smoluchowski equation and corroborated by Brownian dynamics (BD) simulations.
View Article and Find Full Text PDFLangmuir
September 2023
Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan.
It is important to understand the mechanism of colloidal particle assembly near a substrate for development of drug delivery systems, micro-/nanorobots, batteries, heterogeneous catalysts, paints, and cosmetics. Understanding the mechanism is also important for crystallization of the colloidal particles and proteins. In this study, we calculated the physical adsorption of colloidal particles on a flat wall mainly using the integral equation theory, wherein small and large colloidal particles were employed.
View Article and Find Full Text PDFLangmuir
November 2022
Department of Chemical Engineering, Technion - Israel Institute of Technology, Haifa32000, Israel.
Solvent-induced interactions of nanoparticles in colloidal solutions can substantially affect their physicochemical and transport properties. Predicting these interactions is challenging because the natural causes of the interactions are unclear. Here, we present a comprehensive experimental and theoretical study of the coagulation stability of the surfacted magnetic colloids.
View Article and Find Full Text PDFJ Chem Phys
July 2022
Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, 64287 Darmstadt, Germany.
The development of dynamically consistent coarse-grained models for molecular simulations is often based on generalized Langevin equations, motivated by the application of the projection operator formalism (Mori-Zwanzig theory). While Mori's projection operator yields linear generalized Langevin equations that can be computationally efficiently implemented in numerical simulations, the downside is that Mori's generalized Langevin equation does not encompass the multi-body potential of mean force required to correctly encode structural and thermodynamic properties in coarse-grained many-body systems. Zwanzig's projection operator yields nonlinear generalized Langevin equations including the multi-body potential of mean force, while the remaining force contributions are not as cheap to implement in molecular simulation without making it formally hard to justify approximations.
View Article and Find Full Text PDFSoft Matter
January 2022
Institute of Physics, University of Freiburg, 79104 Freiburg (Breisgau), Germany.
We study colloidal (or smectic) membranes composed of chiral rod-like particles through Monte Carlo simulations. These objects are formed due to the presence of Asakura-Oosawa spheres acting as depletants and creating an effective attraction between the rods. The membranes' shape and structure can be influenced by several parameters, the number of spheres and rods, their length and their interaction.
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