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 …
that entropy determines properties of liquids like viscosity, diffusion constant, and heat …
Excess-entropy scaling in supercooled binary mixtures
Transport coefficients, such as viscosity or diffusion coefficient, show significant dependence
on density or temperature near the glass transition. Although several theories have been …
on density or temperature near the glass transition. Although several theories have been …
Entropy scaling of viscosity—II: Predictive scheme for normal alkanes
IH Bell - Journal of Chemical & Engineering Data, 2020 - ACS Publications
In this work, a residual entropy value of 6/10 of the way between the critical point and a
value of− 2/3 of Boltzmann constant is shown to collapse the scaled viscosity for the family of …
value of− 2/3 of Boltzmann constant is shown to collapse the scaled viscosity for the family of …
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) …
scaling using the perturbed-chain polar statistical associating fluid theory (PCP-SAFT) …
Predicting the mobility increase of coarse-grained polymer models from excess entropy differences
GG Rondina, MC Böhm… - Journal of Chemical …, 2020 - ACS Publications
We cast the acceleration of the dynamics of coarse-grained polymer models, or, conversely,
the decrease in monomer friction in terms of excess entropy differences between different …
the decrease in monomer friction in terms of excess entropy differences between different …
A Picture is Worth a Thousand Timesteps: Excess Entropy Scaling for Rapid Estimation of Diffusion Coefficients in Molecular-Dynamics Simulations of Fluids
SA Ghaffarizadeh, GJ Wang - Journal of Chemical Theory and …, 2024 - ACS Publications
In molecular-dynamics simulations of fluids, the Einstein–Helfand (EH) and Green–Kubo
(GK) relationships are frequently used to compute a variety of transport coefficients …
(GK) relationships are frequently used to compute a variety of transport coefficients …
The rise and fall of anomalies in tetrahedral liquids
W Hujo, B Shadrack Jabes, VK Rana… - Journal of Statistical …, 2011 - Springer
The thermodynamic liquid-state anomalies and associated structural changes of the
Stillinger-Weber family of liquids are mapped out as a function of the degree of tetrahedrality …
Stillinger-Weber family of liquids are mapped out as a function of the degree of tetrahedrality …
Thermodynamic, diffusional, and structural anomalies in rigid-body water models
Structural, density, entropy, and diffusivity anomalies of the TIP4P/2005 model of water are
mapped out over a wide range of densities and temperatures. The locus of temperatures of …
mapped out over a wide range of densities and temperatures. The locus of temperatures of …
Excess entropy scaling in active-matter systems
SA Ghaffarizadeh, GJ Wang - The Journal of Physical Chemistry …, 2022 - ACS Publications
Active-matter systems feature discrete particles that can convert stored or ambient free
energy into motion. To realize the engineering potential of active matter, there is a strong …
energy into motion. To realize the engineering potential of active matter, there is a strong …
Water and other tetrahedral liquids: order, anomalies and solvation
In order to understand the common features of tetrahedral liquids with water-like anomalies,
the relationship between local order and anomalies has been studied using molecular …
the relationship between local order and anomalies has been studied using molecular …