A general guidebook for the theoretical prediction of physicochemical properties of chemicals for regulatory purposes

C Nieto-Draghi, G Fayet, B Creton, X Rozanska… - Chemical …, 2015 - ACS Publications
The REACH regulation (recent EU regulation for “Registration, Evaluation, Authorization,
and Restriction of Chemicals”) entered its product-recording phase after December 2008. 1 …

Viscosity models for pure hydrocarbons at extreme conditions: A review and comparative study

HO Baled, IK Gamwo, RM Enick, MA McHugh - Fuel, 2018 - Elsevier
Viscosity is a critical fundamental property required in many applications in the chemical and
oil industries. In this review the performance of seven select viscosity models, representative …

[HTML][HTML] Perspective: Excess-entropy scaling

JC Dyre - The Journal of chemical physics, 2018 - pubs.aip.org
This article gives an overview of excess-entropy scaling, the 1977 discovery by Rosenfeld
that entropy determines properties of liquids like viscosity, diffusion constant, and heat …

Modified entropy scaling of the transport properties of the Lennard-Jones fluid

IH Bell, R Messerly, M Thol, L Costigliola… - The Journal of …, 2019 - ACS Publications
Rosenfeld proposed two different scaling approaches to model the transport properties of
fluids, separated by 22 years, one valid in the dilute gas, and another in the liquid phase. In …

Hidden scale invariance in condensed matter

JC Dyre - The Journal of Physical Chemistry B, 2014 - ACS Publications
Recent developments show that many liquids and solids have an approximate “hidden”
scale invariance that implies the existence of lines in the thermodynamic phase diagram, so …

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 …

[HTML][HTML] Excess-entropy scaling in supercooled binary mixtures

IH Bell, JC Dyre, TS Ingebrigtsen - Nature communications, 2020 - nature.com
Transport coefficients, such as viscosity or diffusion coefficient, show significant dependence
on density or temperature near the glass transition. Although several theories have been …

Understanding dynamics in coarse-grained models. I. Universal excess entropy scaling relationship

J Jin, KS Schweizer, GA Voth - The Journal of Chemical Physics, 2023 - pubs.aip.org
Coarse-grained (CG) models facilitate an efficient exploration of complex systems by
reducing the unnecessary degrees of freedom of the fine-grained (FG) system while …

Entropy scaling of viscosity—III: Application to refrigerants and their mixtures

X Yang, X Xiao, EF May, IH Bell - Journal of Chemical & …, 2021 - ACS Publications
The residual entropy scaling of viscosity was applied to pure refrigerants, including natural
refrigerants, hydrofluoroolefins, hydrochlorofluoroolefins, perfluorocarbons …

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 …