Group contribution method for viscosities based on entropy scaling using the perturbed-chain polar statistical associating fluid theory

O Lötgering-Lin, J Gross - Industrial & Engineering Chemistry …, 2015 - ACS Publications
In this work, we propose a new predictive entropy-scaling approach for Newtonian shear
viscosities based on group contributions. The approach is based on Rosenfeld's original …

Pure substance and mixture viscosities based on entropy scaling and an analytic equation of state

O Lötgering-Lin, M Fischer, M Hopp… - Industrial & Engineering …, 2018 - ACS Publications
This study proposes a simple model for viscosities, based on entropy scaling, for real
substances and mixtures. The residual entropy is calculated with the perturbed chain polar …

Revisiting the entropy-scaling concept for shear-viscosity estimation from Cubic and SAFT equations of state: application to pure fluids in gas, liquid and supercritical …

A Dehlouz, R Privat, G Galliero… - Industrial & …, 2021 - ACS Publications
The entropy scaling concept postulates that reduced transport properties of fluids are related
to the residual entropy, a property that reveals intermolecular interactions and can be …

Historical perspective and current outlook for molecular dynamics as a chemical engineering tool

EJ Maginn, JR Elliott - Industrial & engineering chemistry …, 2010 - ACS Publications
On the occasion of the AIChE's 100th anniversary, we review the status of molecular
dynamics simulation. The development of molecular dynamics has been highly …

Modeling morphology evolution during solvent-based fabrication of organic solar cells

O Wodo, B Ganapathysubramanian - Computational Materials Science, 2012 - Elsevier
Solvent-based thin-film deposition constitutes a popular class of fabrication strategies for
manufacturing organic electronic devices like organic solar cells. All such solvent-based …

Probing the link between residual entropy and viscosity of molecular fluids and model potentials

IH Bell - Proceedings of the National Academy of Sciences, 2019 - National Acad Sciences
This work investigates the link between residual entropy and viscosity based on wide-
ranging, highly accurate experimental and simulation data. This link was originally …

Displacement mechanism of oil in shale inorganic nanopores by supercritical carbon dioxide from molecular dynamics simulations

B Liu, C Wang, J Zhang, S Xiao, Z Zhang, Y Shen… - Energy & …, 2017 - ACS Publications
Supercritical CO2 (scCO2), as an effective displacing agent and clean fracturing fluid,
exhibits a great potential in enhanced oil recovery (EOR) from unconventional reservoirs …

Modified Stokes–Einstein equation for molecular self-diffusion based on entropy scaling

J Zmpitas, J Gross - Industrial & Engineering Chemistry Research, 2021 - ACS Publications
The Stokes–Einstein (SE) equation is often applied as an approximation of self-diffusion
coefficients D of molecular species based on the shear viscosity of fluids. The SE relation …

Self-diffusion coefficients from entropy scaling using the PCP-SAFT equation of state

M Hopp, J Mele, J Gross - Industrial & Engineering Chemistry …, 2018 - ACS Publications
This study proposes a model for self-diffusion coefficients of pure substances from entropy
scaling using the perturbed-chain polar statistical associating fluid theory (PCP-SAFT) …

Optimising the photovoltaic parameters in donor–acceptor–acceptor ternary polymer solar cells using Machine Learning framework

F Kaka, M Keshav, PC Ramamurthy - Solar Energy, 2022 - Elsevier
Clean energy is the need of the hour, considering the huge carbon footprint due to over-
reliance on fossil fuels coupled with the exorbitantly rising global energy demand. Solar …