Development and selection of working fluid pairs for cascade high-temperature heat pump based on computer-aided molecular design and group contribution method

S Dong, H Wang, X Hu, C Zhang, Y Luo… - Energy Conversion and …, 2023 - Elsevier
Cascade high-temperature heat pump is a promising system with an outstanding
performance in large temperature lifting situations due to the adoption of different working …

Activity coefficients at infinite dilution of various organic solutes in the deep eutectic solvent (tetramethylammonium chloride+ 1, 6 hexanediol in the 1: 1 molar ratio)

N Nkosi, K Tumba, S Ramsuroop - South African journal of chemical …, 2019 - journals.co.za
Deep eutectic solvents (DESs) have emerged as potential green and low-cost substitutes to
ionic liquids in various chemical processes. In this study, experimental activity coefficients at …

Structure-activity relationship for CO2 absorbent

H Li, Z Tang, Z He, X Gui, L Cui, X Mao - Energy, 2020 - Elsevier
In order to show the structure-activity relationship for CO 2 absorbent, and identify or screen
novel and efficient physical solvents of CO 2, the constant-volume method, the Peng …

Optimization in product design with properties correlated with topological indices

VS Raman, CD Maranas - Computers & Chemical Engineering, 1998 - Elsevier
This paper addresses the problem of incorporating topological indices as structural
descriptors for correlating properties in the design of product molecules with fine-tuned or …

Computer‐Aided Design of Crosslinked Polymer Membrane Using Machine Learning and Molecular Dynamics

W Guo, S Chai, L Zhang, J Du - Chemie Ingenieur Technik, 2023 - Wiley Online Library
The formation of crosslinking network between polymer chains has significant influence on
polymer properties. In particular, the crosslinked structure of ionic networks like proton …

Simultaneous process and molecular design through property clustering techniques: a visualization tool

V Kazantzi, X Qin, M El-Halwagi, F Eljack… - Industrial & …, 2007 - ACS Publications
This paper presents a new graphical approach for simultaneous process and molecular
design (SPMD), in which elements from both areas can be considered at the same time and …

A multiobjective optimization-based approach for optimal chemical product design

LY Ng, NG Chemmangattuvalappil… - Industrial & Engineering …, 2014 - ACS Publications
Over the past decades, chemical products have been constantly evolving to satisfy the
demands and requirements of market. Hence, there is a continuous search for new and …

Blanket wash solvent blend design using interval analysis

M Sinha, LEK Achenie, R Gani - Industrial & engineering chemistry …, 2003 - ACS Publications
The search for new solvents is driven by the needs of new applications, new processing
requirements, changing environmental regulations, and market demands. Many cleaning …

Efficient combinatorial optimization under uncertainty. 2. Application to stochastic solvent selection

KJ Kim, UM Diwekar - Industrial & engineering chemistry research, 2002 - ACS Publications
Solvent selection is an important step in process synthesis, design, or process modification.
The computer-aided molecular design (CAMD) approach, based on the reverse use of …

High-temperature heat pump working fluid development based on molecular design and the group contribution method

S Dong, C Zhang, X Hu, Z Sun, W Zhuang… - Applied Thermal …, 2024 - Elsevier
High-temperature heat pumps are widely recognized as a critical approach for
decarbonizing energy-intensive industries, and their performance is significantly influenced …