Related papers: Mass Transfer Through Vapor-Liquid Interfaces From…
In a previous paper (Johnsen et al., 2015) and presentation (Johnsen et al., 2016), we developed and demonstrated a generic modelling framework for the modelling of direct precipitation fouling from multi-component fluid mixtures that…
We present a dynamic density functional theory (dDFT) which takes into accou nt the advection of the particles by a flowing solvent. For potential flows we can use the same closure as in the absence of solvent flow. The structure of the…
The Phase-Field Method (PFM) is employed to simulate two-phase flows with the fully-coupled Cahn-Hilliard-Navier-Stokes (CHNS) equations governing the temporal evolution. The methodology minimizes the total energy functional, accounting for…
We develop a long-wavelength theory for the linear stability of a flat interface between an active nematic and an isotropic fluid. Starting from a diffuse-interface Cahn--Hilliard--Landau--de Gennes description coupled to Brinkman-screened…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
Recently, sophisticated deep learning-based approaches have been developed for generating efficient initial guesses to accelerate the convergence of density functional theory (DFT) calculations. While the actual initial guesses are often…
A diffuse-interface model for microstructure with an arbitrary number of components and phases was developed from basic thermodynamic and kinetic principles and formalized within a variational framework. The model includes a composition…
This work demonstrates a computational framework for simulating vaporizing, liquid-gas flows. It is developed for the general vaporization problem which solves the vaporization rate based as from the local thermodynamic equilibrium of the…
Numerical heat and mass transfer analysis of a configuration where a cool liquid hydrocarbon is suddenly introduced to a hotter gas at supercritical pressure shows that a well-defined phase equilibrium can be established before substantial…
Liquid water is fundamentally important, and its accurate computer simulation has been the driving force for myriad methodological developments. Ab initio molecular dynamics with forces obtained from density functional theory (DFT) is now a…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
Accurate and efficient theoretical techniques for describing ionic fluids are highly desirable for many applications across the physical, biological and materials sciences. With a rigorous statistical mechanical foundation, classical…
In the boundary layer of multicomponent fluid mixtures, the species-specific mass flux in the wall-normal direction is determined by the combination of turbulent-diffusiophoretic diffusion due to composition gradients, and diffusion due to…
We introduce a diffuse interface model describing the evolution of a mixture of two different viscous incompressible fluids of equal density. The main novelty of the present contribution consists in the fact that the effects of temperature…
We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with…
We present a new phase-field formulation for the non-equilibrium interface kinetics. The diffuse interface is considered an integral of numerous representative volume elements (RVEs), in which there is a two-phase mixture with two conserved…
The paper is devoted to two-phase flow simulations and investigates the ability of a diffusive interface Cahn-Hilliard Volume-of-Fluid model to capture the dynamics of the air-sea interface at geophysically relevant Reynolds numbers. It…
Specific molecular interactions underlie unexpected and useful phenomena in nanofluidic systems, but require descriptions that go beyond traditional macroscopic hydrodynamics. In this letter, we demonstrate how equilibrium molecular…
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…