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Robust and accurate fully implicit finite-volume schemes applied to Darcy-scale multiphase flow and transport in porous media are highly desirable. Recently, a smooth approximation of the saturation-dependent flux coefficients based on…

Shock tube experiments, paired with precision laser diagnostics, are ideal venues to provide kinetics data critically needed for the development, validation and optimization of modern combustion kinetics models. However, to design…

This paper introduces an active learning approach to the fitting of machine learning interatomic potentials. Our approach is based on the D-optimality criterion for selecting atomic configurations on which the potential is fitted. It is…

Microgels are cross-linked, colloidal polymer networks with great potential for stimuli-response release in drug-delivery applications, as their size in the nanometer range allows them to pass human cell boundaries. For applications with…

In light of the increased focus on distributed methods, this paper proposes two accelerated subgradient methods and an adaptive penalty parameter scheme to speed-up the convergence of ADMM on the component-based dual decomposition of the…

The US Food and Drug Administration launched Project Optimus with the aim of shifting the paradigm of dose-finding and selection towards identifying the optimal biological dose that offers the best balance between benefit and risk, rather…

Many popular methods for the calculation of chemical potentials rely on the insertion of test particles into the target system. In the case of liquids and liquid mixtures, this procedure increases in difficulty upon increasing density or…

This study uses a combination of stochastic optimization, statistical mechanical theory, and molecular simulation to test the extent to which the long-time dynamics of a single tracer particle can be enhanced by rationally modifying its…

This paper presents a novel algorithm, based on model predictive control (MPC), for the optimal guidance of a launch vehicle upper stage. The proposed strategy not only maximizes the performance of the vehicle and its robustness to external…

We propose and detail a multi-step analytical procedure, based on an improved fully relativistic plane model for Laser Wake Field Acceleration, to tailor the initial density of a cold diluted plasma to the laser pulse profile, so as to…

We consider a dose-optimization design for first-in-human oncology trial that aims to identify a suitable dose for late-phase drug development. The proposed approach, called the Pharmacometrics-Enabled DOse OPtimization (PEDOOP) design,…

We propose a numerical pipeline for shape optimization in naval engineering involving two different non-intrusive reduced order method (ROM) techniques. Such methods are proper orthogonal decomposition with interpolation (PODI) and dynamic…

The level-set method of topology optimization is used to design isotropic two-phase periodic multifunctional composites in three dimensions. One phase is stiff and insulating whereas the other is conductive and mechanically compliant. The…

Motivated by the problem of discrete-parameter simulation optimization (DPSO) of queueing systems, we consider the problem of embedding the discrete parameter space into a continuous one so that descent-based continuous-space methods could…

With the increasing penetration of distributed energy resources, distributed optimization algorithms have attracted significant attention for power systems applications due to their potential for superior scalability, privacy, and…

Traditionally, systems governed by linear Partial Differential Equations (PDEs) are spatially discretized to exploit their algebraic structure and reduce the computational effort for controlling them. Due to beneficial insights of the PDEs,…

By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better,…

This paper enhances the Diffuse Interface Method (DIM) for simulating compressible multiphase flows across all Mach numbers by addressing the accuracy challenges posed at low Mach regimes. A correction to the Riemann solver is introduced,…

We present an optimization-based approach for trajectory planning and control of a maneuverable melting probe with a high number of binary control variables. The dynamics of the system are modeled by a set of ordinary differential equations…

Bayesian optimization works effectively optimizing parameters in black-box problems. However, this method did not work for high-dimensional parameters in limited trials. Parameters can be efficiently explored by nonlinearly embedding them…