相关论文: Mesoscopic Correlations in Aqueous Alkylamine Mixt…

Complex fluid-fluid interfaces featuring mesoscale structures with adsorbed particles are key components of newly designed materials which are continuously enriching the field of soft matter. Simulation tools which are able to cope with the…

A mesoscopic multi-component lattice Boltzmann model with short-range repulsion between different species and short/mid-ranged attractive/repulsive interactions between like-molecules is introduced. The interplay between these composite…

We present a mesoscopic model of the fluid-wall interactions for flows in microchannel geometries. We define a suitable implementation of the boundary conditions for a discrete version of the Boltzmann equations describing a wall-bounded…

Determining the Fourier representation of various molecular interactions is important for constructing density-based field theories from a microscopic point of view, enabling a multiscale bridge between microscopic and mesoscopic…

We map molecular dynamics simulations of fluid-fluid interfaces onto mesoscale continuum theories for partially miscible fluids. Unlike most previous work, we examine not only the interface order parameter and density profiles, but also the…

We present a mesoscale kinetic model for multicomponent flows, augmented with a short range forcing term, aimed at describing the combined effect of surface tension and near-contact interactions operating at the fluid interface level. Such…

This is a summary of the article with the same title, accepted for publication in Advances in Chemical Engineering, 47: 193-277 (2015). Gas-solid fluidization is a typical nonlinear nonequilibrium system with multiscale structure. In…

The phenomenon of apparent slip in micro-channel flows is analyzed by means of a two-phase mesoscopic lattice Boltzmann model including non-ideal fluid-fluid and fluid-wall interactins. The weakly-inhomogeneous limit of this model is solved…

The problem of the gas-liquid heterophase fluctuations of a fluid within the critical and supercritical regions is revisited. To describe the thermodynamics and structure of the heterophase fluid, the mesoscopic equation of state is…

An approach based on a lattice version of the Boltzmann kinetic equation for describing multi-phase flows in nano- and micro-corrugated devices is proposed. We specialize it to describe the wetting/dewetting transition of fluids in presence…

A microscopic theory for coarse graining diblock copolymers into dumbbells of interacting soft colloidal particles has been developed, based on the solution of liquid-state integral equations. The Ornstein-Zernike equation is solved to…

The structural properties of additive binary hard-sphere mixtures are addressed as a follow-up of a previous paper [S. Pieprzyk et al., Phys. Rev. E 101, 012117 (2020)]. The so-called rational-function approximation method and an approach…

We present a mesoscopic model, based on the Boltzmann Equation, for the interaction between a solid wall and a non-ideal fluid. We present an analytic derivation of the contact angle in terms of the surface tension between the liquid-gas,…

Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical…

We describe a complete methodology to bridge the scales between nanoscale Molecular Dynamics and (micrometer) mesoscale Monte Carlo simulations in lipid membranes and vesicles undergoing phase separation, in which curving molecular species…

We have studied the structure and thermodynamic properties of isotropic three-dimensional core-softened fluid by using the second-order Ornstein-Zernike integral equations completed by the hypernetted chain and Percus-Yevick closures. The…

A first-principle multiscale modeling approach is presented, which is derived from the solution of the Ornstein-Zernike equation for the coarse-grained representation of polymer liquids. The approach is analytical, and for this reason is…

Thermodynamic consistency of the Mean Spherical Approximation as well as the Self-Consistent Ornstein-Zernike Approximation (SCOZA) with the virial route to thermodynamics is analyzed in terms of renormalized gamma-ordering. For continuum…

A two-component interaction model is introduced herein, which allows to describe macroscopic miscibility with various modes of tunable micro-segregation, ranging from phase separation to micro-segregation, and in excellent agreement for…

Hypothesis: The structural details, viscosity trends and dynamic phenomena in t-butanol/water solutions are closely related on the molecular scales across the entire composition range. Utilizing the experimental small- and wide-angle x-ray…