Hybrid modeling of first-principles and machine learning: A step-by-step tutorial review for practical implementation

P Shah, S Pahari, R Bhavsar, JSI Kwon - Computers & Chemical …, 2024‏ - Elsevier
In recent years, the integration of mechanistic process models with advanced machine
learning techniques has led to the development of hybrid models, which have shown …

Investigating high-performance non-precious transition metal oxide catalysts for nitrogen reduction reaction: a multifaceted DFT–kMC–LSTM approach

CH Lee, S Pahari, N Sitapure, MA Barteau… - ACS …, 2023‏ - ACS Publications
The need for non-precious-metal catalysts for the nitrogen reduction reaction (NRR) is
growing due to the high cost of precious-metal catalysts. Transition metal oxides (TMOs) are …

[HTML][HTML] Physics-informed machine learning for MPC: Application to a batch crystallization process

G Wu, WTG Yion, KLNQ Dang, Z Wu - Chemical Engineering Research …, 2023‏ - Elsevier
This work presents a framework for develo** physics-informed recurrent neural network
(PIRNN) models and PIRNN-based predictive control schemes for batch crystallization …

Machine learning meets process control: Unveiling the potential of LSTMc

N Sitapure, JSI Kwon - AIChE Journal, 2024‏ - Wiley Online Library
In the past three decades, proportional‐integral/PI‐differential (PI/PID) controllers and model
predictive controller (MPCs) have predominantly governed complex chemical process …

Deterministic and Monte Carlo methods for simulation of plasma‐surface interactions

D Marinov, C Teixeira, V Guerra - Plasma Processes and …, 2017‏ - Wiley Online Library
Two approaches to the modeling of surface kinetics in reactive plasmas are discussed.
Coarse‐grained deterministic models incorporate rate balance equations for coverages of …

Multiscale modeling of dendrite formation in lithium-ion batteries

H Lee, N Sitapure, S Hwang, JSI Kwon - Computers & Chemical …, 2021‏ - Elsevier
The commercialization of Lithium-ion batteries (LIBs) with Li metal anode has reached an
impasse due to the unpredictable dendrite growth, which significantly deteriorates the …

Neural network-based model predictive control for thin-film chemical deposition of quantum dots using data from a multiscale simulation

N Sitapure, JSI Kwon - Chemical Engineering Research and Design, 2022‏ - Elsevier
Recently, thin-film deposition of quantum dot (QDs) to manufacture solar cells and displays
have received significant attention due to the lucrative optoelectronic properties of these …

Exploring dynamics in single atom catalyst research: a comprehensive DFT-kMC study of nitrogen reduction reaction with focus on tm aggregation

CH Lee, S Pahari, MA Barteau, JSI Kwon - Applied Catalysis B …, 2024‏ - Elsevier
Transition metal (TM)-based single atom catalysts (SACs) have emerged as a promising
solution for the electrochemical nitrogen reduction reaction (NRR) due to their unique d …

Nonlinear model predictive control of a multiscale thin film deposition process using artificial neural networks

G Kimaev, LA Ricardez-Sandoval - Chemical Engineering Science, 2019‏ - Elsevier
The purpose of this study was to employ Artificial Neural Networks (ANNs) to develop data-
driven models that would enable the shrinking horizon nonlinear model predictive control of …

A slip-spring framework to study relaxation dynamics of entangled wormlike micelles with kinetic Monte Carlo algorithm

S Pahari, B Bhadriraju, M Akbulut, JSI Kwon - Journal of Colloid and …, 2021‏ - Elsevier
Abstract Hypothesis Wormlike micelles (WLMs) formed due to the self-assembly of
amphiphiles in aqueous solution have similar viscoelastic properties as polymers. Owing to …