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In organic photovoltaic (OPV) systems, exciton dissociation and ultrafast charge separation at donor-acceptor heterojunctions both play a key role in controlling the efficiency of the conversion of excitation energy into free charge…

This paper focuses on an AC optimal power flow (OPF) problem for distribution feeders equipped with controllable distributed energy resources (DERs). We consider a solution method that is based on a continuous approximation of the projected…

We develop a diffuse solid method that is versatile and accurate for modeling wetting and multiphase flows in highly complex geometries. In this scheme, we harness N + 1-component phase field models to investigate interface shapes and flow…

The direct simulation Monte Carlo (DSMC) method is a widely used stochastic particle approach to solving the Boltzmann equation. However, its computational cost remains a major drawback, which can be attributed to statistical errors when…

DC Optimal Power Flow (DCOPF) is widely utilized in power system operations due to its simplicity and computational efficiency. However, its lossless, reactive power-agnostic model often yields dispatches that are infeasible under practical…

Phase field crystal (PFC) models constitute central tools for a microscopic understanding of the dynamics of complex systems in soft matter physics. They have found widespread application in the modeling of the uniaxial orientational…

Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…

Classical Computational Fluid Dynamics (CFD) of long-time processes with strongly separated time scales is computationally extremely demanding if not impossible. Consequently, the state-of-the-art description of such systems is not capable…

Fast, geometry-generalizing surrogates for unsteady flow remain challenging. We present a time-dependent, geometry-aware Deep Operator Network that predicts velocity fields for moderate-Re flows around parametric and non-parametric shapes.…

For microprocessors used in real-time embedded systems, minimizing power consumption is difficult due to the timing constraints. Dynamic voltage scaling (DVS) has been incorporated into modern microprocessors as a promising technique for…

A simple model is proposed for the direct correlation function (DCF) for simple fluids consisting of a hard-core contribution, a simple parametrized core correction, and a mean-field tail. The model requires as input only the free energy of…

Deep Neural Networks (DNNs) approaches for the Optimal Power Flow (OPF) problem received considerable attention recently. A key challenge of these approaches lies in ensuring the feasibility of the predicted solutions to physical system…

We present the idea and illustrate potential benefits of having a tool chain of closely related regular, unscreened and screened hybrid exchange-correlation (XC) functionals, all within the consistent formulation of the van der Waals…

Direct statistical simulation (DSS) of nonlinear dynamical systems bypasses the traditional route of accumulating statistics by lengthy direct numerical simulations (DNS) by solving the equations that govern the statistics themselves. DSS…

This paper proposes a nonlinear, adaptive controller to increase the stability margin of a direct-current (DC) small-scale electrical network containing a constant power load, whose value is unknown. Due to their negative incremental…

The diffuse interface model of Cahn-Hilliard-van der Waals is often used to study various aspects of multi-phase flows such as droplets coalescence and contact line dynamics. The original model of Cahn-Hilliard-van der Waals uses an…

In this article we develop an algorithm for the efficient simulation of electrolytes in the presence of physical boundaries. In previous work the Discrete Ion Stochastic Continuum Overdamped Solvent (DISCOS) algorithm was derived for triply…

We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory…

Large biomolecular systems, whose function may involve thousands of atoms, cannot easily be addressed with parameter-free density functional theory (DFT) calculations. Until recently a central problem was that such systems possess an…

This paper presents a passivity-based control framework for AC-DC converters supplying non-passive Information Technology rack loads in DC data centers. Unlike conventional cascaded proportional-integral controllers that ensure stability…