Results 221 to 230 of about 797,700 (282)

Computational and Machine‐Learning Studies of Ethylene Oligomerization

open access: yesCarbon and Hydrogen, EarlyView.
This review focuses on recent advances in computational and machine‐learning studies of ethylene oligomerization, highlighting mainstream catalyst systems based on Co, Ta, Ti, Zr, and Hf, with particular emphasis on Fe‐ and Cr‐based catalysts and their controlling factors governing reactivity and LAO distribution.
Zhixin Qin   +3 more
wiley   +1 more source

A new heuristic framework for estimating indirect (Scope 3) emissions of large organizations. [PDF]

open access: yesSci Rep
Sawant V   +6 more
europepmc   +1 more source

Uncertainty Calibration in Molecular Machine Learning: Comparing Evidential and Ensemble Approaches

open access: yesChemistry – A European Journal, EarlyView.
Raw uncertainty estimates from deep evidential regression and deep ensembles are systematically miscalibrated. Post hoc calibration aligns predicted uncertainty with true errors, improving reliability and enabling efficient active learning and reducing computational cost while preserving predictive accuracy.
Bidhan Chandra Garain   +3 more
wiley   +1 more source

A Short‐Cut Design Approach to Evaluate Reboiler Designs in Vapor Recompression Scenarios

open access: yesChemie Ingenieur Technik, EarlyView.
A short‐cut model framework that incorporates mechanical vapor recompression (MVR) requirements into reboiler design is presented, which is particularly beneficial during early process development with limited data or initial feasibility assessments.
Franziska Lais   +2 more
wiley   +1 more source

Optimization of 3D‐Printed Structured Packings—Current State and Future Developments

open access: yesChemie Ingenieur Technik, EarlyView.
This paper gives an overview about structured packing development for distillation, surveying heuristic development cycles, computational fluid dynamics simulations, and additive manufacturing techniques. The emerging application of shape optimization to improve packings is emphasized, and its benefits, impact, and limitations are discussed.
Dennis Stucke   +3 more
wiley   +1 more source

Data‐driven simulation of crude distillation using Aspen HYSYS and comparative machine learning models

open access: yesThe Canadian Journal of Chemical Engineering, EarlyView.
Integrated Aspen HYSYS–machine learning framework for predicting product yields and quality variables. Abstract Crude oil refining is a complex process requiring precise modelling to optimize yield, quality, and efficiency. This study integrates Aspen HYSYS® simulations with machine learning techniques to develop predictive models for key refinery ...
Aldimiro Paixão Domingos   +3 more
wiley   +1 more source

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