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In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…

Steering a system towards a desired target in a very short amount of time is challenging from a computational standpoint. Indeed, the intrinsically iterative nature of optimal control problems requires multiple simulations of the physical…

We are interested in a reduced order method for the efficient simulation of blood flow in arteries. The blood dynamics is modeled by means of the incompressible Navier-Stokes equations. Our algorithm is based on an approximated…

In this paper, we combine deep learning concepts and some proper orthogonal decomposition (POD) model reduction methods for predicting flow in heterogeneous porous media. Nonlinear flow dynamics is studied, where the dynamics is regarded as…

A novel probabilistic approach for the design of mechanical structures with friction interfaces is proposed. The objective function is defined as the probability that a specified performance measure of the forced vibration response is…

Nonintrusive projection-based reduced order models (ROMs) are essential for dynamics prediction in multi-query applications where access to the source of the underlying full order model (FOM) is unavailable; that is, FOM is a black-box.…

Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…

Radiative transfer (RT) simulations are a powerful tool that enables the calculation of synthetic images of a wide range of astrophysical objects. These simulations are often based on the Monte Carlo (MC) method, as it provides the needed…

We introduce Linearly Constrained Diffusion Implicit Models (CDIM), a fast and accurate approach to solving noisy linear inverse problems using diffusion models. Traditional diffusion-based inverse methods rely on numerous projection steps…

Reduced order modeling (ROM) provides an efficient framework to compute solutions of parametric problems. Basically, it exploits a set of precomputed high-fidelity solutions --- computed for properly chosen parameters, using a full-order…

Non-intrusive reduced-order models (ROMs) have recently generated considerable interest for constructing computationally efficient counterparts of nonlinear dynamical systems emerging from various domain sciences. They provide a…

In this work, our aim is to introduce a symmetric fractional-order reduction (SFOR) method to develop numerical algorithms on nonuniform temporal meshes for fractional wave equations under lower regularity assumptions. The $L$-type…

We develop an on-the-fly reduced-order model (ROM) integrated with a flow simulation, gradually replacing a corresponding full-order model (FOM) of a physics solver. Unlike offline methods requiring a separate FOM-only simulation prior to…

In this work, we develop Non-Intrusive Reduced Order Models (NIROMs) that combine Proper Orthogonal Decomposition (POD) with a Radial Basis Function (RBF) interpolation method to construct efficient reduced order models for time-dependent…

High-fidelity simulations of mixing and combustion processes are generally computationally demanding and time-consuming, hindering their wide application in industrial design and optimization. The present study proposes parametric reduced…

For a projection-based reduced order model (ROM) of a fluid flow to be stable and accurate, the dynamics of the truncated subspace must be taken into account. This paper proposes an approach for stabilizing and enhancing projection-based…

We develop a Reduced Order Model (ROM) for a Large Eddy Simulation (LES) approach that combines a three-step algorithm called Evolve-Filter-Relax (EFR) with a computationally efficient finite volume method. The main novelty of our ROM lies…

Time-dependent partial differential equations are ubiquitous in physics-based modeling, but they remain computationally intensive in many-query scenarios, such as real-time forecasting, optimal control, and uncertainty quantification.…

A coarse-grained simulation method to predict NMR spectra of ions diffusing in porous carbons is proposed. The coarse-grained model uses input from molecular dynamics simulations such as the free-energy profile for ionic adsorption, and…

Projection-based Reduced Order Models (ROMs) are often deployed as static surrogates, which limits their practical utility once a system leaves the training manifold. We formalize and study adaptive non-intrusive ROMs that update both the…