Related papers: A hybrid method coupling fluctuating hydrodynamics…
In this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the Fluctuating Immersed Boundary (FIB) approach that treats a solute as discrete Lagrangian particles that…
Pore-scale simulations accurately describe transport properties of fluids in the subsurface. These simulations enhance our understanding of applications such as assessing hydrogen storage efficiency and forecasting CO$_2$ sequestration…
The description of molecular motion by macroscopic hydrodynamics has a long and continuing history. The Stokes-Einstein relation between the diffusion coefficient of a solute and the solvent viscosity predicted using macroscopic continuum…
Data-driven methods demonstrate considerable potential for accelerating the inherently expensive computational fluid dynamics (CFD) solvers. Nevertheless, pure machine-learning surrogate models face challenges in ensuring physical…
We present predictions for the statistical error due to finite sampling in the presence of thermal fluctuations in molecular simulation algorithms. Specifically, we establish how these errors depend on Mach number, Knudsen number, number of…
In conflict with standard notions of thermodynamics, mesoscopically-sized inclusions (``clusters'') of a solute-rich liquid have been observed in equilibrated solutions of proteins and other molecules. According to a complexation scenario…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
Fluctuating hydrodynamics provides a framework connecting mesoscopic fluctuations with macroscopic transport behavior. To bridge mesoscopic and macroscopic transport from microscopic dynamics, we introduce a wavenumber-dependent viscosity,…
We study the dynamics of elastic interfaces-membranes-immersed in thermally excited fluids. The work contains three components: the development of a numerical method, a purely theoretical approach, and numerical simulation. In developing a…
Starting from the kinetic equations for the fluctuations and correlations of a dilute gas of inelastic hard spheres or disks, a Boltzmann-Langevin equation for the one-particle distribution function of the homogeneous cooling state is…
We develop numerical schemes for solving the isothermal compressible and incompressible equations of fluctuating hydrodynamics on a grid with staggered momenta. We develop a second-order accurate spatial discretization of the diffusive,…
A multicomponent extension of our recent theory of simple fluids [ U.M.B. Marconi and S. Melchionna, Journal of Chemical Physics, 131, 014105 (2009) ] is proposed to describe miscible and immiscible liquid mixtures under inhomogeneous, non…
A new class of multiscale scheme is presented for micro-hydrodynamic problems based on a dual representation of the fluid observables. The hybrid model is first tested against the classical flow between two parallel plates and then applied…
We study the evolution of dynamic fluctuations averaged over different space lengths and time scales to characterize spatially and temporally heterogeneous behavior of TIP4P/2005 water in liquid and supercooled states. Analysing a million…
Smoothed Particle Hydrodynamics (SPH) methods are advantageous in simulations of fluids in domains with free boundary. Special SPH methods have also been developed to simulate solids. However, there are situations where the matter behaves…
A new consistent, spatially adaptive, smoothed particle hydrodynamics (SPH) method for Fluid-Structure Interactions (FSI) is presented. The method combines several attributes that have not been simultaneously satisfied by other SPH methods.…
Understanding the dynamic behavior of polar fluids is essential for modeling complex systems such as electrolytes and biological media. In this work, we develop and apply a Stochastic Density Functional Theory (SDFT) framework to describe…
We consider a general class of nonlinear diffusive models with bulk dissipation and boundary driving, and derive its hydrodynamic description in the large size limit. Both the average macroscopic behavior and the fluctuating properties of…
We seek to accelerate and increase the size of simulations for fluid-structure interactions (FSI) by using multiple resolutions in the spatial discretization of the equations governing the time evolution of systems displaying two-way…
Accurately resolving the coupled momentum transfer between the liquid and solid phases of complex fluids is a fundamental problem in multiphase transport processes, such as hydraulic fracture operations. Specifically we need to characterize…