Related papers: A Coarse-grained Model for Aqueous Two-phase Syste…
Multiphase flows are an important class of fluid flow and their study facilitates the development of diverse applications in industrial, natural, and biomedical systems. We consider a model that uses a continuum description of both phases…
Aqueous two-phase extraction (ATPE) is a versatile method for the purification of numerous chemical compounds and materials, ranging from proteins and nucleic acids to cell organelles and various nanostructures. However, despite its…
Particle-stabilised emulsions are a cornerstone of soft matter science due to their broad application and fundamental relevance. Computer simulations provide key insights into the formation and behaviour of these emulsions, yet current…
Hydrodynamics coupled phase field models have intricate difficulties to solve numerically as they feature high nonlinearity and great complexity in coupling. In this paper, we propose three second order, linear, unconditionally stable…
Simulations have acted as a cornerstone to understand MOF/polymer interface structure, however, no molecular-level simulation has yet been performed at the nanoparticle scale. In this work, a hybrid MARTINI/Force Matching (FM) force field…
DNA is now firmly established as a versatile and robust platform for achieving synthetic nanostructures. While the folding of single molecules into complex structures is routinely achieved through engineering basepair sequences, much less…
We compare two recently developed mesoscale models of binary immiscible and ternary amphiphilic fluids. We describe and compare the algorithms in detail and discuss their stability properties. The simulation results for the cases of…
In this paper, we present two multiple scalar auxiliary variable (MSAV)-based, finite element numerical schemes for the Abels-Garcke-Gr{\"u}n (AGG) model, which is a thermodynamically consistent phase field model of two-phase incompressible…
We consider coupled models for particulate flows, where the disperse phase is made of particles with distinct sizes. We are thus led to a system coupling the incompressible Navier-Stokes equations to the multi-component Vlasov-Fokker-Planck…
A two-component system of penetrable particles interacting via a gaussian core potential is considered, which may serve as a crude model for binary polymer solutions. The pair structure and thermodynamic properties are calculated within the…
Pair potentials that are bounded at the origin provide an accurate description of the effective interaction for many systems of dissolved soft macromolecules (e.g., flexible dendrimers). Using numerical free-energy calculations, we…
We propose a new unfitted finite element method for simulation of two-phase flows in presence of insoluble surfactant. The key features of the method are 1) discrete conservation of surfactant mass; 2) the possibility of having meshes that…
The connection between fundamental interactions acting in molecules in a fluid and macroscopically measured properties, such as the viscosity between colloidal particles coated with polymers, is studied here. The role that hydrodynamic and…
Many single molecule experiments for molecular motors comprise not only the motor but also large probe particles coupled to it. The theoretical analysis of these assays, however, often takes into account only the degrees of freedom…
We derive a coarse-grained description of the dynamics of a nanoparticle immersed in an isothermal simple fluid by performing a systematic coarse graining of the underlying microscopic dynamics. As coarse-grained or relevant variables we…
Ferrofluids are a class of materials that exhibit both fluid and magnetic properties. We consider a two-phase diffuse interface model for the dynamics of ferrofluids on a bounded domain. One phase is assumed to be magnetic, the other phase…
In order to understand the physical processes of nanopore experiments at the molecular level, microscopic information from molecular dynamics is greatly needed. Coarse-grained models are a good alternative to classical all-atom models since…
Protein nanoparticles have been proven to be highly effective stabilizers of water-in-water emulsions obtained from a number of different types of aqueous two-phase systems (ATPS). The stabilizing efficiency of such particles is attributed…
In this paper, we introduce a mathematical model to describe the nanoparticles transport carried by a two-phase flow in a porous medium including gravity, capillary forces and Brownian diffusion. Nonlinear iterative IMPES scheme is used to…
The development of porous polymeric membranes remains a labor-intensive process, often requiring extensive trial and error to identify optimal fabrication parameters. In this study, we present a fully automated platform for membrane…