Challenges and opportunities in carbon capture, utilization and storage: A process systems engineering perspective

MMF Hasan, MS Zantye, MK Kazi - Computers & Chemical Engineering, 2022 - Elsevier
Carbon capture, utilization, and storage (CCUS) is a promising pathway to decarbonize
fossil-based power and industrial sectors and is a bridging technology for a sustainable …

[HTML][HTML] Quantum computing for chemical and biomolecular product design

MP Andersson, MN Jones, KV Mikkelsen, F You… - Current Opinion in …, 2022 - Elsevier
Highlights•Quantum computing and its use for computer-aided product design is discussed
and perspectives for several types of problems are provided.•Hybrid QC methods are likely …

A systematic review on intensifications of artificial intelligence assisted green solvent development

H Wen, S Nan, D Wu, Q Sun, Y Tong… - Industrial & …, 2023 - ACS Publications
Solvents are indispensable components of chemical processes, and the application of
ecofriendly, safe, and efficient solvents is vital for building green chemical processes …

[HTML][HTML] Working fluid and system optimisation of organic Rankine cycles via computer-aided molecular design: A review

CN Markides, A Bardow, M De Paepe… - Progress in Energy and …, 2025 - Elsevier
Organic Rankine cycle (ORC) systems are a class of distributed power-generation systems
that are suitable for the efficient conversion of low-to-medium temperature thermal energy to …

Insights on the potential of natural deep eutectic solvents (NADES) to fine-tune durian seed gum for use as edible food coating

X Fang, Y Li, YL Kua, ZL Chew, S Gan, KW Tan… - Food …, 2022 - Elsevier
Approximately 75,000 tonnes of durian seeds are disposed to the environment every year
and the amount will continue to increase due to the escalating demand for durians. The long …

Computer-aided molecular design of solvents for chemical separation processes

S Chai, Z Song, T Zhou, L Zhang, Z Qi - Current Opinion in Chemical …, 2022 - Elsevier
Solvents are widely used in chemical industries, especially in various separation processes.
As traditional trial-and-error solvent selection is time-consuming and expensive, model …

Green solvent screening using modeling and simulation

M González-Miquel, I Díaz - Current Opinion in Green and Sustainable …, 2021 - Elsevier
Solvents play a primary role in the chemical industry, with an increasing regulatory pressure
urging to find more benign replacements for conventional fossil-derived solvents. Efficient …

Purely predicting the pharmaceutical solubility: what to expect from PC-SAFT and COSMO-RS?

M Klajmon - Molecular Pharmaceutics, 2022 - ACS Publications
A pair of popular thermodynamic models for pharmaceutical applications, namely, the
perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state and the …

Simulation screening of umami peptides in the microbiota of soy sauce based on molecular docking and molecular dynamics

Q Wu, C Xu, Y Tian, A Han, Y Liu - Food Bioscience, 2024 - Elsevier
Simulation screening and molecular simulation techniques are gradually being applied to
the study of bioactive peptides. In this study, we explored and simulated the screening …

Multi-scale Computer-aided molecular design of Ionic liquid for absorption heat transformer based on Machine learning

Y Sui, C Zhai, W Wu, MKH Leung - Energy Conversion and Management, 2022 - Elsevier
Absorption cycles have attracted considerable attention for utilizing renewable energy and
waste heat to achieve carbon neutrality. Absorption Heat Transformers (AHTs) using Ionic …