December 2015 - 12 articles
In this paper, we develop a mass conservative multiscale method for coupled flow and transport in heterogeneous porous media. We consider a coupled system consisting of a convection-dominated transport equation and a flow equation. We construct a coa...
The present work aims to study the adsorption behavior and dynamical properties of CH4 in clay slit pore with or without cation exchange structures at sizes of 1.0 nm–4.0 nm using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) methods...
A key parameter in population genetics is the scaled mutation rate θ = 4 N μ , where N is the effective haploid population...
The real and imaginary parts of the complex refractive index of SixNyHz have been calculated from first principles. Optical spectra for reflectivity, absorption coefficient, energy-loss function (ELF), and refractive index were obtained. The results...
Ionization potentials (IPs) and electron affinities (EAs) are important quantities input into most models for calculating the open-circuit voltage (Voc) of organic solar cells. We assess the semi-empirical density-functional tight-binding (DFTB) meth...
Two-dimensional (2D) pore-scale models have successfully simulated microfluidic experiments of aqueous-phase flow with mixing-controlled reactions in devices with small aperture. A standard 2D model is not generally appropriate when the presence of m...
Game theory and its quantum extension apply in numerous fields that affect people’s social, political, and economical life. Physical limits imposed by the current technology used in computing architectures (e.g., circuit size) give rise to the need f...
We present a comparative dispersion-corrected Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB-D) study of several phases of nitrogen, including the well-known alpha, beta, and gamma phases as well as recently discovered hig...
Effective thermal conductivity is an important thermophysical property in the design of metal-organic framework-5 (MOF-5)-based hydrogen storage tanks. A modified thermal conductivity model is built by coupling a theoretical model with the grand can...
Fluid-solid coupling is ubiquitous in the process of fluid flow underground and has a significant influence on the development of oil and gas reservoirs. To investigate these phenomena, the coupled mathematical model of solid deformation and fluid fl...
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