Related papers: AlphaPEM: an open-source dynamic 1D physics-based …
Recent developments in environmental and liquid cells equipped with electron transparent graphene windows have enabled traditional surface science spectromicroscopy tools, such as X-ray photoelectron spectroscopy (XPS), photoemission…
Learning-based intelligent energy management systems for plug-in hybrid electric vehicles (PHEVs) are crucial for achieving efficient energy utilization. However, their application faces system reliability challenges in the real world,…
GPU architectures have become popular for executing general-purpose programs. Their many-core architecture supports a large number of threads that run concurrently to hide the latency among dependent instructions. In modern GPU…
The advantage of particle Lagrangian methods in computational fluid dynamics is that advection is accurately modeled. However, this complicates the calculation of space derivatives. If a mesh is employed, it must be updated at each time…
We introduce AlphaD3M, an automatic machine learning (AutoML) system based on meta reinforcement learning using sequence models with self play. AlphaD3M is based on edit operations performed over machine learning pipeline primitives…
We present a Quality by Design (QbD) styled approach for optimizing lipid nanoparticle (LNP) formulations, aiming to offer scientists an accessible workflow. The inherent restriction in these studies, where the molar ratios of ionizable,…
Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystal nucleation and growth, vacancy motion, and glassy dynamics are challenging…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
The Targeted Free Energy Perturbation (TFEP) method aims to overcome the time-consuming and computer-intensive stratification process of standard methods for estimating the free energy difference between two states. To achieve this, TFEP…
Emerging technologies like hypersonic aircraft, space exploration vehicles, and batteries avail fluid circulation in embedded microvasculatures for efficient thermal regulation. Modeling is vital during these engineered systems' design and…
Continuum robots offer high flexibility and multiple degrees of freedom, making them ideal for navigating narrow lumens. However, accurately modeling their behavior under large deformations and frequent environmental contacts remains…
Nonlinear simulations of Alfv\'en modes (AM) driven by energetic particles (EP) in the presence of turbulence are performed with the gyrokinetic particle-in-cell code ORB5. The AMs carry a heat flux, and consequently they nonlinearly modify…
Urban Building Energy Modeling (UBEM) is an emerging method to investigate urban design and energy systems against the increasing energy demand at urban and neighborhood levels. However, current UBEM methods are mostly physic-based and…
This paper presents transient numerical simulations of hydraulic systems in engineering applications using the spectral element method (SEM). Along with a detailed description of the underlying numerical method, it is shown that the SEM…
We present an application, EasyScan_HEP, for connecting programs to scan the parameter space of High Energy Physics (HEP) models using various sampling algorithms. We develop EasyScan_HEP according to the principle of flexibility and…
A model of PEM fuel cell impedance is developed taking into account imposed harmonic perturbation of the air flow velocity in the cathode channel. The flow velocity modulation with the amplitude proportional to AC amplitude of the cell…
The development of chemical engineering technology is a multi-stage process that encompasses laboratory research, scaling up, and industrial deployment. This process demands interdisciplinary col laboration and typically incurs significant…
Hybrid memory systems, comprised of emerging non-volatile memory (NVM) and DRAM, have been proposed to address the growing memory demand of applications. Emerging NVM technologies, such as phase-change memories (PCM), memristor, and 3D…
Finite mixture models are powerful tools for modelling and analyzing heterogeneous data. Parameter estimation is typically carried out using maximum likelihood estimation via the Expectation-Maximization (EM) algorithm. Recently, the…
Based on multiple parallel short molecular dynamics simulation trajectories, we designed the reweighted ensemble dynamics (RED) method to more efficiently sample complex (biopolymer) systems, and to explore their hierarchical metastable…