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Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM). This causes a problem…
In this work, the electrohydrodynamic (EHD) instability induced by a unipolar charge injection is extended from a single-phase dielectric liquid to a two-phase system that consists of a liquid-air interface. A volume of fluid (VOF) model…
We present an extension of the density-functional theory (DFT) formalism for lattice gases to systems with internal degrees of freedom. In order to test approximations commonly used in DFT approaches, we investigate the statics and dynamics…
We revisit the sharp-interface continuum thermodynamics of two-phase multicomponent fluid systems, accounting for partial mass and partial momentum balances both in the bulk phases and on the interface. This allows to describe the transfer…
A diffusion interface two-phase magnetohydrodynamic model has been used for matched densities in our previous work [1,2], which may limit the applications of the model. In this work, we derive a thermodynamically consistent diffuse…
We develop a classical density functional theory (DFT) for two site associating fluids in spatially uniform external fields which exhibit orientational inhomogeneities. The Helmholtz free energy functional is obtain using Wertheim's…
Physical systems with complex unsteady dynamics, such as fluid flows, are often poorly represented by a single mean solution. For many practical applications, it is crucial to access the full distribution of possible states, from which…
Multiphase flows are commonly found in chemical engineering processes such as distillation columns, bubble columns, fluidized beds and heat exchangers. The physical boundaries of domains in numerical simulations of multiphase flows are…
Using classical density functional theory (DFT) the effect of bringing a liquid crystal (LC) into contact with a porous substrate or matrix is investigated. The DFT used is a combination of the Onsager approximation to evaluate the excess…
Direct numerical simulations (DNS) of microscale fluid-structure interactions (mFSI) in multicomponent multiphase flows pose many challenges, including the thermodynamic consistency of multiphysics couplings, tracking of moving interfaces,…
Interface-specific hydrogen- (H-)bonding network of water next to a substrate (including air) directly controls the energy transfer and chemical reaction pathway at many charged aqueous interfaces. Yet, experimental characterization of such…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
Real-time and accurate prediction of aerodynamic flow fields around airfoils is crucial for flow control and aerodynamic optimization. However, achieving this remains challenging due to the high computational costs and the non-linear nature…
Using classical density functional theory (DFT) in a modified mean-field approximation we investigate the fluid phase behavior of quasi-two dimensional dipolar fluids confined to a plane. The particles carry three-dimensional dipole moments…
This paper proposes a diffuse-interface model for simulating gas-liquid-solid multiphase flows involving solid-liquid phase change, solute transport, and the Marangoni effect. In this model, a phase-field method is employed to capture the…
The injection of liquid fuel at supercritical pressures is a relevant topic in combustion, but usually overlooked. In the past, the wrong assumption whereby the liquid experiments a fast transition to a supercritical state was made, thus…
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…
We introduce a Darcy-scale model to describe compressible multi-component flow in a fully saturated porous medium. In order to capture cross-diffusive effects between the different species correctly, we make use of the Maxwell--Stefan…
We study an approach to simulating the stochastic relativistic advection-diffusion equation based on the Metropolis algorithm. We show that the dissipative dynamics of the boosted fluctuating fluid can be simulated by making random…