Polymer colloids: current challenges, emerging applications, and new developments

M Aguirre, N Ballard, E Gonzalez, S Hamzehlou… - …, 2023 - ACS Publications
Polymer colloids are complex materials that have the potential to be used in a vast array of
applications. One of the main reasons for their continued growth in commercial use is the …

Machine learning in process systems engineering: Challenges and opportunities

P Daoutidis, JH Lee, S Rangarajan, L Chiang… - Computers & Chemical …, 2024 - Elsevier
This “white paper” is a concise perspective of the potential of machine learning in the
process systems engineering (PSE) domain, based on a session during FIPSE 5, held in …

A smile is all you need: predicting limiting activity coefficients from SMILES with natural language processing

B Winter, C Winter, J Schilling, A Bardow - Digital Discovery, 2022 - pubs.rsc.org
The knowledge of mixtures' phase equilibria is crucial in nature and technical chemistry.
Phase equilibria calculations of mixtures require activity coefficients. However, experimental …

[HTML][HTML] A review and perspective on hybrid modeling methodologies

AM Schweidtmann, D Zhang, M von Stosch - Digital Chemical Engineering, 2024 - Elsevier
The term hybrid modeling refers to the combination of parametric models (typically derived
from knowledge about the system) and nonparametric models (typically deduced from data) …

Quo vadis multiscale modeling in reaction engineering?–A perspective

GD Wehinger, M Ambrosetti, R Cheula, ZB Ding… - … Research and Design, 2022 - Elsevier
This work reports the results of a perspective workshop held in summer 2021 discussing the
current status and future needs for multiscale modeling in reaction engineering. This …

[HTML][HTML] Formulating data-driven surrogate models for process optimization

R Misener, L Biegler - Computers & Chemical Engineering, 2023 - Elsevier
Recent developments in data science and machine learning have inspired a new wave of
research into data-driven modeling for mathematical optimization of process applications …

Introducing hybrid modeling with time-series-transformers: A comparative study of series and parallel approach in batch crystallization

N Sitapure, J Sang-Il Kwon - Industrial & Engineering Chemistry …, 2023 - ACS Publications
Given the hesitance surrounding the direct implementation of black-box tools due to safety
and operational concerns, fully data-driven deep-neural-network (DNN)-based digital twins …

Machine learning for industrial processes: Forecasting amine emissions from a carbon capture plant

KM Jablonka, C Charalambous… - Science …, 2023 - science.org
One of the main environmental impacts of amine-based carbon capture processes is the
emission of the solvent into the atmosphere. To understand how these emissions are …

Intensification of catalytic reactors: a synergic effort of multiscale modeling, machine learning and additive manufacturing

M Bracconi - Chemical Engineering and Processing-Process …, 2022 - Elsevier
The intensification of catalytic reactors is expected to play a crucial role to address the
challenges that the chemical industry is facing in the transition to more sustainable …

[HTML][HTML] Learning from flowsheets: A generative transformer model for autocompletion of flowsheets

G Vogel, LS Balhorn, AM Schweidtmann - Computers & Chemical …, 2023 - Elsevier
We propose a novel method enabling autocompletion of chemical flowsheets. This idea is
inspired by the autocompletion of text. We represent flowsheets as strings using the text …