相关论文: Mathematical Modeling on Open Limestone Channel

Acid mine drainage (AMD) is one of the common environmental problems in the coal mining industry that was formed by the oxidation of sulfide minerals in the overburden or waste rock. The prediction of acid generation through AMD is…

The diffusivity of water in aqueous cesium iodide solutions is larger than that in neat liquid water, and vice versa for sodium chloride solutions. Such peculiar ion-specific behavior, called anomalous diffusion, is not reproduced in…

The mathematical model describing the stationary natural pH-gradient arising under the action of an electric field in an aqueous solution of ampholytes (amino acids) is constructed and investigated. The model is a part of a more general…

The current conceptual model of mineral dissolution in porous media is comprised of three dissolution patterns (wormhole, compact, and uniform) - or regimes - that develop depending on the relative dominance of flow, diffusion, and reaction…

Surface termination and interfacial interactions are critical for advanced solid-state quantum applications. In this paper, we demonstrate that atomic layer deposition (ALD) can both provide valuable insight on the chemical environment of…

Mineral dissolution in porous media coupled with single- or multi-phase flows is pervasive in natural and engineering systems including carbon capture and sequestration (CCS) and acid stimulation in reservoir engineering. Dissolution of…

Apparent liquid permeability (ALP) in ultra-confined permeable media is primarily governed by the pore confinement and fluid-rock interactions. A new ALP model is required to predict the interactive effect of the above two on the flow in…

Life on Earth depends upon the dissolution of ionic salts in water, particularly NaCl. However, an atomistic scale understanding of the process remains elusive. Simulations lend themselves conveniently to studying dissolution since they…

Possible mechanisms for over-limiting current (OLC) through aqueous ion-exchange membranes (exceeding diffusion limitation) have been debated for half a century. Flows consistent with electro-osmotic instability (EOI) have recently been…

The dissolution of NaCl in water is one of the most common everyday processes, yet it remains poorly understood at the molecular level. Here we report the results of an extensive density functional theory study in which the initial stages…

Although diffusion models can generate remarkably high-quality samples, they are intrinsically bottlenecked by their expensive iterative sampling procedure. Consistency models (CMs) have recently emerged as a promising diffusion model…

The phenomenon, channel segregates (CS) as a result of gravity-driven flow due to density contrast occurred in the solid-liquid mushy zones1during solidification, often causes the severe destruction of homogeneity and even some fatal…

In this paper we model the neutralization of an acid solution in which the hydrogen ions are transported according to Cattaneo's diffusion. The latter is a modification of classical Fickian diffusion in which the flux adjusts to the…

We introduce several new models whose common feature is to take into account effects from topological vorticity. The macroscopic unknown is driven by a dissipative anomalous diffusion (of SQG-type) and is coupled with the orientation of the…

Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…

In this paper, we develop a multiscale hierarchy framework for objective molecular dynamics (OMD), a reduced order molecular dynamics with a certain symmetry, that connects it to the statistical kinetic equation, and the macroscopic…

Predicting the dissolution rates of silicate glasses in aqueous conditions is a complex task as the underlying mechanism(s) remain poorly understood and the dissolution kinetics can depend on a large number of intrinsic and extrinsic…

Traditionally, calcium dynamics in neurons are modeled using partial differential equations (PDEs) and ordinary differential equations (ODEs). The PDE component focuses on reaction-diffusion processes, while the ODE component addresses…

Machine learning force field (MLFF) has emerged as a powerful data-driven tool for atomistic simulations, enabling large-scale and complex atomic systems to be simulated with accuracy comparable to \textit{ab initio} methods. However, MLFFs…

It is shown that differences observed between the ionization potentials of the molecular-doped metallic clusters and those corresponding to the bare metallic ones can be explained by a two-step approach of the classical Liquid Drop Model.…