Recent advances in theoretical development of thermal atomic layer deposition: a review

M Shahmohammadi, R Mukherjee, C Sukotjo… - Nanomaterials, 2022 - mdpi.com
Atomic layer deposition (ALD) is a vapor-phase deposition technique that has attracted
increasing attention from both experimentalists and theoreticians in the last few decades …

Simultaneous working fluids design and cycle optimization for Organic Rankine cycle using group contribution model

W Su, L Zhao, S Deng - Applied Energy, 2017 - Elsevier
Abstract The performance of Organic Rankine Cycle (ORC) is significantly influenced by the
used working fluid and the operating condition. Consequently, this paper presents a …

Multi-objective optimization of the TEG dehydration process for BTEX emission mitigation using machine-learning and metaheuristic algorithms

R Mukherjee, UM Diwekar - ACS Sustainable Chemistry & …, 2021 - ACS Publications
Natural gas processing involves the removal of acidic gases, followed by dehydration. The
dehydration process is primarily carried out through absorption in triethylene glycol (TEG) …

Computer-aided polymer design: Integrating group contribution and molecular dynamics

X Liang, X Zhang, L Zhang, L Liu, J Du… - Industrial & …, 2019 - ACS Publications
Polymers are widely used to manufacture many chemical products. Often, polymers are
designed by trial-and-error, which is expensive and time-consuming. In this work, a new …

Mechanism study of Cd (II) ion adsorption onto resins with sulfonic/phosphonic groups using electronic structure methods

Y Zhang, S Elfeghe, Z Tang - Journal of Molecular Liquids, 2022 - Elsevier
Cadmium is a persistent bio-accumulative toxic metallic element causing hazardous impacts
on environment. Through adsorption tests, it was found that Dowex G-26 resin with sulfonic …

Optimal design of novel precursor materials for the atomic layer deposition using computer-aided molecular design

M Shahmohammadi, R Mukherjee, CG Takoudis… - Chemical Engineering …, 2021 - Elsevier
Nanomaterials and nanostructures with multi-functional properties found widespread
applications such as electronics, optics, and coatings that can be fabricated using Atomic …

A systematic molecular design framework with the consideration of competing solvent recovery processes

J Ooi, DKS Ng… - Industrial & Engineering …, 2019 - ACS Publications
This Article presents a Computer Aided Molecular Design (CAMD) framework that considers
both the solute extraction and the solvent recovery steps simultaneously during the solvent …

Application of adsorbate solid solution theory to design novel adsorbents for arsenic removal using CAMD

RK Doshi, R Mukherjee… - … Sustainable Chemistry & …, 2018 - ACS Publications
Arsenic is a carcinogenic contaminant that pollutes the groundwater, a consequence of poor
arsenic disposal. Various techniques are used to remove arsenic, such as oxidation …

Selective removal of Cr (III) from aqueous solution using cross-linked polyethylenimine: experimental optimization and modeling

D Saad - Polymer Bulletin, 2022 - Springer
Batch removal of Cr (III) from aqueous solutions using cross-linked polyethylenimine was
investigated under different experimental conditions. The influence of different parameters …

Reliability-based robust multi-objective optimization (RBRMOO) of chemical process systems: a case study of TEG dehydration plant

R Mukherjee - Frontiers in Sustainability, 2022 - frontiersin.org
Natural gas (NG) production has significantly increased in the past decade as new
unconventional oil and gas wells are being discovered. NG as obtained from the wellhead …