A General Spatio-Temporal Clustering-Based Non-local Formulation for Multiscale Modeling of Compartmentalized Reservoirs

Representing the reservoir as a network of discrete compartments with neighbor and non-neighbor connections is a fast, yet accurate method for analyzing oil and gas reservoirs. Automatic and rapid detection of coarse-scale compartments with distinct static and dynamic properties is an integral part of such high-level reservoir analysis. In this work, we present a hybrid framework specific to reservoir analysis for an automatic detection of clusters in space using spatial and temporal field data, coupled with a physics-based multiscale modeling approach. In this work a novel hybrid approach is presented in which we couple a physics-based non-local modeling framework with data-driven clustering techniques to provide a fast and accurate multiscale modeling of compartmentalized reservoirs. This research also adds to the literature by presenting a comprehensive work on spatio-temporal clustering for reservoir studies applications that well considers the clustering complexities, the intrinsic sparse and noisy nature of the data, and the interpretability of the outcome. Keywords: Artificial Intelligence; Machine Learning; Spatio-Temporal Clustering; Physics-Based Data-Driven Formulation; Multiscale Modelin

Coupling atomistic and continuum hydrodynamics through a mesoscopic model: application to liquid water

We have conducted a triple-scale simulation of liquid water by concurrently coupling atomistic, mesoscopic, and continuum models of the liquid. The presented triple-scale hydrodynamic solver for molecular liquids enables the insertion of large molecules into the atomistic domain through a mesoscopic region. We show that the triple-scale scheme is robust against the details of the mesoscopic model owing to the conservation of linear momentum by the adaptive resolution forces. Our multiscale approach is designed for molecular simulations of open domains with relatively large molecules, either in the grand canonical ensemble or under non-equilibrium conditions.Comment: triple-scale simulation, molecular dynamics, continuum, wate

Advances and Challenges in Computational Research of Micro and Nano Flows

This paper was presented at the 4th Micro and Nano Flows Conference (MNF2014), which was held at University College, London, UK. The conference was organised by Brunel University and supported by the Italian Union of Thermofluiddynamics, IPEM, the Process Intensification Network, the Institution of Mechanical Engineers, the Heat Transfer Society, HEXAG - the Heat Exchange Action Group, and the Energy Institute, ASME Press, LCN London Centre for Nanotechnology, UCL University College London, UCL Engineering, the International NanoScience Community, www.nanopaprika.eu.This paper presents a collective overview of recent studies regarding the computational modelling of micro- and nano-fluidic systems. The review provides an introduction to atomistic, mesoscale and hybrid methods for simulating micro and nano-flows, as well as discusses recent applications and results from the application of such methods

A Laplacian-based algorithm for non-isothermal atomistic-continuum hybrid simulation of micro and nano-flows

We propose a new hybrid algorithm for incompressible micro and nanoflows that applies to non-isothermal steady-state flows and does not require the calculation of the Irving–Kirkwood stress tensor or heat flux vector. The method is validated by simulating the flow in a channel under the effect of a gravity-like force with bounding walls at two different temperatures and velocities. The model shows very accurate results compared to benchmark full MD simulations. In the temperature results, in particular, the contribution of viscous dissipation is correctly evaluated

Coupling different levels of resolution in molecular simulations

Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual problems of thermodynamic consistency. In this work we present a general scheme based on thermodynamic arguments which ensures thermodynamic equilibrium among the molecules of different representation. The robustness of the algorithm is tested for two examples, namely an adaptive resolution simulation, atomistic/coarse-grained, for a liquid of tetrahedral molecules and an adaptive resolution simulation of a binary mixture of tetrahedral molecules and spherical solutes

Multiscale simulations of porous media flows in flow-based coordinate system

In this paper, we propose a multiscale technique for the simulation of porous media flows in a flow-based coordinate system. A flow-based coordinate system allows us to simplify the scale interaction and derive the upscaled equations for purely hyperbolic transport equations. We discuss the applications of the method to two-phase flows in heterogeneous porous media. For two-phase flow simulations, the use of a flow-based coordinate system requires limited global information, such as the solution of single-phase flow. Numerical results show that one can achieve accurate upscaling results using a flow-based coordinate system