相关论文: Model-based design of temporal analysis of product…
Model-based design of experiments (MBDOE) is essential for efficient parameter estimation in nonlinear dynamical systems. However, conventional adaptive MBDOE requires costly posterior inference and design optimization between each…
Construction of kinetic models has become an indispensable step in the development and scale up of processes in the industry. Model-based design of experiments (MBDoE) has been widely used for the purpose of improving parameter precision in…
Minimising cycle time without inducing quality defects is a major challenge in the injection moulding (IM). Design of Experiment methods (DoE) have been widely studied for optimisation of the IM, however existing methods have limitations,…
The Transatomic Power (TAP) reactor has an unusual design for a molten salt reactor technology, building upon the foundation laid by the Molten Salt Reactor Experiment (MSRE). This design introduces three key modifications to enhance…
The temporal analysis of products reactor provides a vast amount of transient kinetic information that may be used to describe a variety of chemical features including the residence time distribution, kinetic coefficients, number of active…
Diffusion models achieve strong generative performance but remain slow at inference due to the need for repeated full-model denoising passes. We present Token-Adaptive Predictor (TAP), a training-free, probe-driven framework that adaptively…
Model-based design of experiments (MBDoE) is a powerful framework for selecting and calibrating science-based mathematical models from data. This work extends popular MBDoE workflows by proposing a convex mixed integer (non)linear…
Ethylene is a crucial chemical in manufacturing numerous consumer products. In recent years, the oxidative dehydrogenation of ethane (ODHE) technique has garnered significant interest as a means for ethylene production due to its high…
Model Predictive Control (MPC) is widely used to achieve performance objectives, while enforcing operational and safety constraints. Despite its high performance, MPC often demands significant computational resources, making it challenging…
One of the most important and difficult parts of constructing a multidimensional numerical simulation of flame acceleration and deflagration-to-detonation transition (DDT) in a reacting flow is finding a reliable and affordable model of the…
The aim of this paper is to establish a causal link between the policies implemented by technology companies and the outcomes they yield within intricate temporal and/or spatial dependent experiments. We propose a novel…
Metal-organic frameworks (MOFs) provide a versatile and tailorable material platform that embody many desirable attributes for photocatalytic water-splitting. The approach taken in this study was to use Density Functional Theory (DFT) to…
This paper presents a new formulation for model-free robust optimal regulation of continuous-time nonlinear systems. The proposed reinforcement learning based approach, referred to as incremental adaptive dynamic programming (IADP),…
TurboGAP is a software package designed for efficient molecular dynamics simulations using Gaussian Approximation Potential (GAP) machine-learning interatomic potentials (MLIP). In this work, we enhance the capabilities of TurboGAP for…
Flow of molecular gas into a complex vacuum system is investigated by a lumped parameter model to estimate the time evolution of gas pressure $p_g$, which for the first time takes into account the realistic effect of time-delay arising due…
The energetic optimization problem, e.g., searching for the optimal switch- ing protocol of certain system parameters to minimize the input work, has been extensively studied by stochastic thermodynamics. In current work, we study this…
Accurate exploration of protein conformational ensembles is essential for uncovering function but remains hard because molecular-dynamics (MD) simulations suffer from high computational costs and energy-barrier trapping. This paper presents…
The kinetics of plasma assisted low temperature oxidation of C3H8O2Ar mixtures have been studied in a wide specific deposition energy with the help of nanosecond repetitively pulsed discharge. Two types of nanosecond pulsed plasma sources,…
Numerical methods for obtaining exact dynamics of non-Markovian open quantum systems are mostly limited to either small systems or to short-time evolution only. Here, we propose a new algorithm for computing process tensors--matrix product…
This work introduces a comprehensive approach utilizing data-driven methods to elucidate the deposition process regimes in Chemical Vapor Deposition (CVD) reactors and the interplay of physical mechanism that dominate in each one of them.…