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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…
We explore the relationship between a machine-learned structural quantity (softness) and excess entropy in simulations of supercooled liquids. Excess entropy is known to scale well the dynamical properties of liquids, but this…
We discuss the reliability of integral-equation methods based on several commonly used closure relations in determining the phase diagram of coarse-grained models of soft-matter systems characterized by mutually interacting soft and…
Realistic fluid-solid interaction potentials are essential in description of confined fluids especially in the case of geometric heterogeneous surfaces. Correlated random field is considered as a model of random surface with high geometric…
The Widom-Rowlinson model plays an important role in the statistical mechanics of second order phase transitions and yet there currently exists no theoretical approach capable of accurately predicting both the microscopic structure and…
We develop a multidensity formulation of the Ornstein-Zernike equation with Percus-Yevick closure for hard spheres with anisotropic surface adhesion of tetrahedral quadrupolar-like symmetry. An analytical solution is obtained using the…
We study numerically how multiple deformable capsules squeeze into a constriction. This situation is largely encountered in microfluidic chips designed to manipulate living cells, which are soft entities. We use fully three-dimensional…
We propose a data-driven framework for identifying coarse-grained (CG) Lennard-Jones (LJ) potential parameters in confined systems for simple liquids. Our approach involves the use of a Deep Neural Network (DNN) that is trained to…
Directly manipulating the atomic structure to achieve a specific property is a long pursuit in the field of materials. However, hindered by the disordered, non-prototypical glass structure and the complex interplay between structure and…
Solving fluid dynamics equations often requires the use of closure relations that account for missing microphysics. For example, when solving equations related to fluid dynamics for systems with a large Reynolds number, sub-grid effects…
The pseudopotential model within the Lattice Boltzmann Method (LBM) framework has emerged as a prominent approach in computational fluid dynamics due to its dual strengths in physical intuitiveness and computational tractability. However,…
We formulate a data-driven, physics-constrained closure method for coarse-scale numerical simulations of turbulent fluid flows. Our approach involves a closure scheme that is non-local both in space and time, i.e. the closure terms are…
This study introduces a simplified model for bridge-vehicle interaction for medium- to long-span bridges subject to random traffic loads. Previous studies have focused on calculating the exact response of the vehicle or the bridge based on…
We develop a mesoscale computational model to describe the interaction of a droplet with a solid. The model is based on the hybrid combination of the immersed boundary and the lattice Boltzmann computational schemes: the former is used to…
Formulas, analogous to the Triezenberg-Zwanzig expression for the surface tension of a planar interface, are presented for the Tolman length, the bending rigidity, and the rigidity constant associated with Gaussian curvature. These…
We propose a self-consistent Ornstein-Zernike approximation for studying the Edwards-Anderson spin glass model. By performing two Legendre transforms in replica space, we introduce a Gibbs free energy depending on both the magnetizations…
As one of the main governing equations in kinetic theory, the Boltzmann equation is widely utilized in aerospace, microscopic flow, etc. Its high-resolution simulation is crucial in these related areas. However, due to the high…
Identifying the relevant coarse-grained degrees of freedom in a complex physical system is a key stage in developing powerful effective theories in and out of equilibrium. The celebrated renormalization group provides a framework for this…
In an effort to generalize the self-consistent Ornstein-Zernike approximation (SCOZA) -- an accurate liquid-state theory that has been restricted so far to hard-core systems -- to arbitrary soft-core systems we study a combination of SCOZA…
We study the structural and thermodynamic properties of a model of point particles interacting by means of a Gaussian pair potential first introduced by Stillinger [Stillinger F H 1976 J. Chem. Phys. 65, 3968]. By employing integral…