Related papers: AlphaPEM: an open-source dynamic 1D physics-based …
Accurate potential energy surface (PES) descriptions are essential for atomistic simulations of materials. Universal machine learning interatomic potentials (UMLIPs)$^{1-3}$ offer a computationally efficient alternative to density…
The use of numerical based multi-phase fluid flow simulation can significantly aid in the development of an effective remediation strategy for groundwater systems contaminated with Dense Non Aqueous Phase Liquid (DNAPL). Incorporating the…
Computational modelling offers a cost-effective and time-efficient alternative to experimental studies in biomedical engineering. In cardiac electro-mechanics, finite element method (FEM)-based simulations provide valuable insights into…
This paper presents the design of InterPSS simulation engine, including its object model, open software architecture, and software development process. Several advanced applications, including an integrated transmission and distribution…
Nonlinearities and instabilities in mechanical structures have shown great promise for embedding advanced functionalities. However, simulating structures subject to nonlinearities can be challenging due to the complexity of their behavior,…
In this report, we propose a divergence-free preserving mixed finite element method (FEM) for the system of nonlinear fourth-order thermally driven active fluid equations. By introducing two auxiliary variables, we lower the complexity of…
State-of-art NPUs are typically architected as a self-contained sub-system with multiple heterogeneous hardware computing modules, and a dataflow-driven programming model. There lacks well-established methodology and tools in the industry…
An accurate, physically-based, and differentiable model of soft robots can unlock downstream applications in optimal control. The Finite Element Method (FEM) is an expressive approach for modeling highly deformable structures such as…
Water produced in a Polymer Electrolyte Membrane (PEM) fuel cell enhances membrane proton conductivity; this positive feedback loop can lead to current ignition. Using a segmented anode fuel cell we study the effect of gas phase convection…
This paper proposes a method to embed the AC power flow problem with voltage magnitude constraints in the complex plane. Modeling the action of network controllers that regulate the magnitude of voltage phasors is a challenging task in the…
Many tools exist for extracting structural and physiochemical descriptors from linear peptides to predict their properties, but similar tools for hydrocarbon-stapled peptides are lacking.Here, we present StaPep, a Python-based toolkit…
The energy demand of vehicles, particularly in unsteady drive cycles, is affected by complex dynamics internal to the engine and other powertrain components. Yet, in many applications, particularly macroscopic traffic flow modeling and…
Effective co-optimization of energy management strategy (EMS) and thermal management (TM) is crucial for optimizing fuel efficiency in hybrid electric vehicles (HEVs). Driving conditions significantly influence the performance of both EMS…
The study of free piston Stirling engine (FPSE) requires both accurate thermodynamic and dynamic modelling to predict its performances. The steady state behaviour of the engine partly relies on non linear dissipative phenomena such as…
Solid-state electro-aerodynamic propulsion systems are devices that utilize atmospheric pressure corona discharge and have been actively researched in recent years as a means of achieving silent drones. However, these systems contain…
PLUMED is an open-source software package that is widely used for analyzing and enhancing molecular dynamics simulations that works in conjunction with most available molecular dynamics softwares. While the computational cost of PLUMED…
The electric power system is a cyber-physical system with power flow in the physical system and information flow in the cyber. Simulation is crucial to understanding the dynamics and control of electric power systems yet the underlying…
The version 3.0 of the DELPHES fast-simulation is presented. The goal of DELPHES is to allow the simulation of a multipurpose detector for phenomenological studies. The simulation includes a track propagation system embedded in a magnetic…
The Open Knowledgebase of Interatomic Models (OpenKIM) project is a framework intended to facilitate access to standardized implementations of interatomic models for molecular simulations along with computational protocols to evaluate them.…
Advances in computational chemistry have produced high-dimensional datasets on atmospherically relevant molecules. To aid exploration of such datasets, particularly for the study of atmospheric aerosol formation, we introduce PhiPlot: a…