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In this paper we present the development of an open-source simulation toolbox, PowerSimulationsDynamics.jl, to study the dynamic response of power systems, focusing on the requirements to model systems with high penetrations of…

Simulation has become the evaluation method of choice for many areas of distributing computing research. However, most existing simulation packages have several limitations on the size and complexity of the system being modeled. Fine…

The most important factor for quantitative results in molecular dynamics simulation are well developed force fields and models. In the present work, the development of new models and the usage of force fields from the literature in large…

Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…

Build-time configuration and environment assumptions are hampering progress and usability in scientific software. That which would be utterly unacceptable in non-scientific software somehow passes for the norm in scientific packages. The…

This work proposes a theoretical framework using a systemic modeling paradigm to implement computational agents in the simulation of organizations. The potential of its use is demonstrated in the modeling of supply chains. Finally, research…

Hydrogen fuel cells are a key technology in the transition toward carbon-neutral energy systems, offering clean power with water as the only byproduct. Microfluidic fuel cells, which operate at the microliter scale, are an emerging variant…

Ship oil spill accident has become one of the main causes of Marine environmental pollution and ecological damage. It is of great significance to study the process of oil spill into water by using simulation prediction method for oil spill…

Transformer architectures have revolutionized machine learning across a wide range of domains, from natural language processing to scientific computing. However, their growing deployment in high-stakes applications, such as computer vision,…

Systemic risk is a rapidly developing area of research. Classical financial models often do not adequately reflect the phenomena of bubbles, crises, and transitions between them during credit cycles. To study very improbable events,…

As quantum computers advance, the complexity of the software they can execute increases as well. To ensure this software is efficient, maintainable, reusable, and cost-effective -key qualities of any industry-grade software-mature software…

Along with recent progress in structural biology and genome biology, structural dynamics of molecular systems including nucleic acids has attracted attention in the context of gene regulation. Structure-function relationship is an important…

All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…

To extend the limited scope of autonomy used in prior missions for operation in distant and complex environments, there is a need to further develop and mature autonomy that jointly reasons over multiple subsystems, which we term…

Open source software is a rapidly evolving center for distributed work, and understanding the characteristics of this work across its different contexts is vital for informing policy, economics, and the design of enabling software. The…

Business process simulation (BPS) is a key tool for analyzing and optimizing organizational workflows, supporting decision-making by estimating the impact of process changes. The reliability of such estimates depends on the ability of a BPS…

While the transition to electric vehicles (EVs) is essential for decarbonizing the transportation system, the production and distribution of EVs entail substantial carbon costs. To ensure these emissions are accurately accounted for and…

We examine the problem of weaknesses in frameworks of conceptual modeling for handling certain aspects of the system being modeled. We propose the use of a flow-based modeling methodology at the conceptual level. Specifically, and without…

A long-term strategy based on existing technological, ecological, economical, and geopolitical realities is urgently needed to develop a sustainable energy economy, which should be designed with adaptability to unpredicted changes in any of…

A large scientific community depends on the precise modelling of complex processes in particle cascades in various types of matter. These models are used most prevalently in cosmic-ray physics, astrophysical-neutrino physics, and gamma-ray…