Related papers: Simulation of CO2 Storage using a Parameterization…
In this article, we propose a novel conservative diffuse-interface method for the simulation of immiscible compressible two-phase flows. The proposed method discretely conserves the mass of each phase, momentum and total energy of the…
The simulation of rare events is one of the key problems in atomistic simulations. Towards its solution a plethora of methods have been proposed. Here we combine two such methods metadynamics and inte-grated tempering sampling. In…
In the quest for signatures of coherent transport we consider exciton trapping in the continuous-time quantum walk framework. The survival probability displays different decay domains, related to distinct regions of the spectrum of the…
This paper presents a modeling framework---mathematical model and computational framework---to study the response of a plastic material due to the presence and transport of a chemical species in the host material. Such a modeling framework…
The crucial role played by Wet Cooling Towers (WCT) in many electricity production plants (e.g. nuclear power plants) make them a key parameter in the industrial design of such facilities. Their impact over the cooling water consumption and…
This work presents transport coefficients of electrons (bulk drift velocity, longitudinal diffusion coefficient, and effective ionization frequency) in CO2 measured under time-of-flight conditions over a wide range of the reduced electric…
The transport of deformable particles through porous media underlies a wealth of applications ranging from filtration to oil recovery to the transport and spreading of biological agents. Using direct numerical simulations, we analyze the…
We present hydrodynamic equations of compressible fluids in gravity as a generalization of those in the Boussinesq approximation used for nearly incompressible fluids. They account for adiabatic processes taking place throughout the cell…
A hybrid sharp-interface immersed-boundary/front-tracking (IB/FT) method is developed for interface-resolved simulation of evaporating droplets in incompressible multiphase flows. A one-field formulation is used to solve the flow, species…
This work develops a theoretical model for steady thermodynamic and kinematic profiles for severe convective storm environments, building off of the two-layer static energy framework developed in Agard and Emanuel (2017). The model is…
We present a novel computational modeling framework to numerically investigate fluid-structure interaction in viscous fluids using the phase field embedding method. Each rigid body or elastic structure immersed in the incompressible viscous…
This article introduces a new efficient particle method for the numerical simulation of crystallization and precipitation at the pore scale of real rock geometries extracted by X-Ray tomography. It is based on the coupling between…
The present paper reports on the numerical investigation of lifted turbulent jet flames with H2/N2 fuel issuing into a vitiated coflow of lean combustion products of H2/air using conditional moment closure method (CMC). A 2D axisymmetric…
An oxidation process is simulated for a bundle of metal tubes in a cross-flow. A fluid flow is governed by the incompressible Navier-Stokes equations. To describe the transport of oxygen, the corresponding convection-diffusion equation is…
We study compressible fluid flow in narrow two-dimensional channels using a novel molecular dynamics simulation method. In the simulation area, an upstream source is maintained at constant density and temperature while a downstream…
We have simulated the temporal evolution of pressure due to capillary and viscous forces in two-phase drainage in porous media. We analyze our result in light of macroscopic flow equations for two-phase flow. We also investigate the effect…
Mg-MOF-74 is a metal-organic framework (MOF) that exhibits a high capacity for CO$_2$ adsorption. Given the importance of CO$_2$ confinement in Mg-MOF-74 for capture and storage applications, it is important to understand the structural and…
Discrete particle simulations are widely used to study large-scale particulate flows in complex geometries where particle-particle and particle-fluid interactions require an adequate representation but the computational cost has to be kept…
This paper contains the latest installment of the authors' project on developing ensemble based data assimilation methodology for high dimensional fluid dynamics models. The algorithm presented here is a particle filter that combines model…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…