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Periodic forcing of flow in compressible porous media is an important driver for solute dispersion and mixing in geological and engineered porous media subject for example to tides, pumping and recharge cycles, or fluid injection and…
We present a multiscale simulation approach for hydroxide transport in aqueous solutions of potassium hydroxide, combining ab initio molecular dynamics (AIMD) simulations with force field ensemble averaging and lattice Monte Carlo…
An interface between two miscible fluids is transient, existing as a non-equilibrium state before complete molecular mixing is reached. However, during the existence of such an interface, which typically be at short timescales, composition…
A two-dimensional, transient, multi-scale modeling approach is presented for predicting the magnitude and rate of percolation segregation for binary mixtures of granular material in a rotating drum and conical hopper. The model utilizes…
The need for improved engine efficiencies has motivated the development of high-pressure combustion systems, in which operating conditions achieve and exceed critical conditions. Associated with these conditions are large thermodynamic…
Trajectory prediction is a fundamental task in Autonomous Vehicles (AVs) and Intelligent Transportation Systems (ITS), supporting efficient motion planning and real-time traffic safety management. Diffusion models have recently demonstrated…
Viscosity is a fundamental property of liquid lubricants, yet it is challenging to determine accurately, especially at high pressures. Although equilibrium molecular dynamics (EMD) simulations are a promising alternative to…
Pore network modelling has traditionally been used to study displacement processes in idealized porous media related to geological flows, with applications ranging from groundwater hydrology to enhanced oil recovery. Very recently, pore…
Limiting the injection rate to restrict the pressure below a threshold at a critical location can be an important goal of simulations that model the subsurface pressure between injection and extraction wells. The pressure is approximated by…
A pore-scale model is introduced for two-phase flow in dense packings of polydisperse spheres. The model is developed as a component of a more general hydromechanical coupling framework based on the discrete element method, which will be…
The diffusion of atoms and molecules in ices covering dust grains in dense clouds in interstellar space is an important but poorly characterized step in the formation of complex molecules in space. Here we report the measurement of…
In this paper we formulate and analyze an elementary model for the propagation of advancing autoignition fronts in reactive co-flow fuel/oxidizer jets injected into an aqueous environment at high pressure. This work is motivated by the…
We analyse a PDE system modelling poromechanical processes (formulated in mixed form using the solid deformation, fluid pressure, and total pressure) interacting with diffusing and reacting solutes in the medium. We investigate the…
We have studied the front propagation in a one dimensional case of combustion by solving numerically an advection-reaction-diffusion equation. The physical model is simplified so that no coupling phenomena are considered and the reacting…
Lagrangian particle-tracking methods are particularly suitable to study solute transport in velocity fields displaying chaotic advection. They can accurately resolve stretching and folding processes, the increase in the solute-solvent…
An implicit Euler finite-volume scheme for a degenerate cross-diffusion system describing the ion transport through biological membranes is analyzed. The strongly coupled equations for the ion concentrations include drift terms involving…
We developed analytical and numerical methods to study a transport of non-interacting particles in large networks consisting of M d-dimensional containers C_1,...,C_M with radii R_i linked together by tubes of length l_{ij} and radii a_{ij}…
Transport of viscous fluid through porous media is a direct consequence of the pore structure. Here we investigate transport through a specific class of two-dimensional porous geometries, namely those formed by fluid-mechanical erosion. We…
The interdiffusion of a solvent into a polymer melt has been studied using large scale molecular dynamics and Monte Carlo simulation techniques. The solvent concentration profile and weight gain by the polymer have been measured as a…
This paper explores a Gaussian process emulator based approach for rapid Bayesian inference of contaminant source location and characteristics in an indoor environment. In the pre-event detection stage, the proposed approach represents…