相关论文: Mathematical Modeling on Open Limestone Channel
Atomic transport underpins the performance of materials in technologies such as energy storage and electronics, yet its simulation remains computationally demanding. In particular, modeling ionic diffusion in solid-state electrolytes (SSEs)…
Microcline feldspar (KAlSi$_3$O$_8$) is a common mineral with important roles for Earth's ecological balance. It participates in the carbon, potassium, and water cycles, contributing to CO$_2$ sequestration, soil formation, and atmospheric…
A liquid can be used to represent signals, actuate mechanical computing devices and to modify signals via chemical reactions. We give a brief overview of liquid based computing devices developed over hundreds of years. These include…
Spontaneous Potentials associated with volcanic activity are often interpreted by means of the electrokinetic potential, which is usually positive in the flow direction (i.e. Zeta potential of the rock is negative). The water-rock…
Water desalination by capacitive deionization (CDI) is performed via electrochemical cells consisting of two porous carbon electrodes. Upon transferring charge from one electrode to the other, ions are removed from the feedwater by…
A major goal of many spectroscopic techniques is to provide comprehensive information on the local chemical environment. Electron transfer mediated decay (ETMD) is a sensitive probe of the environment since it is actively involved in this…
Nuclear liquid-gas phase transitions are investigated in the framework of static antisymmetrized molecular dynamics (static AMD) model under either a constant volume or a constant pressure. A deuteron quadrupole momentum fluctuation…
First-principles calculations are a cornerstone of modern surface science and heterogeneous catalysis. However, accurate reaction energies and barrier heights are frequently inaccessible due to the approximations demanded by the large…
Theoretical models for the liquid-vapor and metal-nonmetal transitions of alkali fluids are investigated. Mean-field models are considered first but shown to be inadequate. An alternate approach is then studied in which each statistical…
In this work, we study degradation of clofibric acid (CFA) in aqueous solution using either ionizing radiation from a $^{60}$Co source or a non-thermal plasma produced by discharges in the air above the solution. The results obtained with…
Multiparticle collision dynamics (MPCD) is a flexible and robust mesoscale computational technique for simulating solvent-mediated hydrodynamic interactions in soft materials. Here, we provide a critical overview of the MPCD method and…
To better understand the mechanisms of fracture pattern development and fluid escape in low permeability rocks, we performed time-resolved in situ X-ray tomography imaging to investigate the processes that occur during the slow heating…
MFC is an open-source tool for solving multi-component, multi-phase, and bubbly compressible flows. It is capable of efficiently solving a wide range of flows, including droplet atomization, shock-bubble interaction, and gas bubble…
It is suggested that the dynamics of liquid water has a component consisting of O^{-2z} (oxygen) anions and H^{+z} (hydrogen) cations, where z is a (small) reduced effective electron charge. Such a model may apply to other similar liquids.…
We consider a mathematical model that describes the flow of a Nematic Liquid Crystal (NLC) film placed on a flat substrate, across which a spatially-varying electric potential is applied. Due to their polar nature, NLC molecules interact…
The design of better heterogeneous catalysts for applications such as fuel cells and electrolyzers requires a mechanistic understanding of electrocatalytic reactions and the dependence of their activity on operating conditions such as pH. A…
The ionic conductivity of mixed alkali glasses exhibits a deep minimum as a function of the relative concentrations of the two alkali ions. To study this behaviour we consider a simple one-dimensional model for asymmetric diffusion of two…
We present an enhanced off-lattice kinetic Monte Carlo (OLKMC) model, based on a new method for tolerant classification of atomistic local-environments that is invariant under Euclidean-transformations and permutations of atoms. Our method…
We consider a class of density-driven flow problems. We are particularly interested in the problem of the salinization of coastal aquifers. We consider the Henry saltwater intrusion problem with uncertain porosity, permeability, and…
In this work we study and contrast implicit solvation models against explicit atomistic, quantum mechanical models in the description of the band alignment of semiconductors in aqueous environment, using simulations based on density…