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Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…
Two variants of the MCV3 scheme are presented based on a flux reconstruction formulation. Different from the original multi-moment constrained finite volume method of third order (MCV3), the multi-moment constraints are imposed at the cell…
A general control policy framework based on deep reinforcement learning (DRL) is introduced for closed-loop decision making in subsurface flow settings. Traditional closed-loop modeling workflows in this context involve the repeated…
A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method describes monomers and short-range dimer…
A sizable part of the fleet of heavy-duty machinery in the construction equipment industry uses the conventional valve-controlled load-sensing hydraulics. Rigorous climate actions towards reducing CO$_{2}$ emissions has sparked the…
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD…
In particle physics, Monte Carlo (MC) event generators are needed to compare theory to the measured data. Many MC samples have to be generated to account for theoretical systematic uncertainties, at a significant computational cost.…
Accurate and robust surrogate modeling is essential for the real-time control and optimization of large-scale subsurface systems, such as geological CO2 storage and waterflood management. This study investigates the limits of classical…
In high-energy particle physics, complex Monte Carlo (MC) simulations are needed to compare theory predictions to measurable quantities. Many and large MC samples are needed to be generated to take into account all the systematics.…
A Molecular Dynamics (MD) parallel to the Control Volume (CV) formulation of fluid mechanics is developed by integrating the formulas of Irving and Kirkwood, J. Chem. Phys. 18, 817 (1950) over a finite cubic volume of molecular dimensions.…
Accurate subsurface reservoir pressure control is extremely challenging due to geological heterogeneity and multiphase fluid-flow dynamics. Predicting behavior in this setting relies on high-fidelity physics-based simulations that are…
Closed-loop reservoir management (CLRM), in which history matching and production optimization are performed multiple times over the life of an asset, can provide significant improvement in the specified objective. These procedures are…
Robust control of mechanical systems with multiple uncertainties remains a fundamental challenge, particularly when nonlinear dynamics and operating-condition variations are intricately intertwined. Although deep reinforcement learning…
Blood vessel constriction is simulated with particle-based method using a molecular dynamics authoring software known as Molecular Workbench (WM). Blood flow and vessel wall, the only components considered in constructing a blood vessel,…
We present a comparative modelling study of fluid-structure interactions in microchannels. Through a mathematical analysis based on plate theory and the lubrication approximation for low-Reynolds-number flow, we derive models for the flow…
Molecular dynamics is widely used to study various phenomena, such as diffusion, shock wave propagation, and plasma dynamics. A wide range of software packages supports the expanding scope of molecular dynamics applications. However, the…
This report summarizes the major progresses to develop the dynamic core for next-generation atmospherical model for both numerical weather prediction and climate simulation. The numerical framework is based on a general formulation,…
Multiscale techniques have been widely shown to potentially overcome the limitation of homogenization schemes in representing the microscopic failure mechanisms in heterogeneous media as well as their influence on their structural response…
Predicting the spatiotemporal variation in streamflow along with uncertainty quantification enables decision-making for sustainable management of scarce water resources. Process-based hydrological models (aka physics-based models) are based…
In this paper, we extend a recently introduced multi-fidelity control variate for the uncertainty quantification of the Boltzmann equation to the case of kinetic models arising in the study of multiagent systems. For these phenomena, where…