Elementary vibrational model for transport properties of dense fluids

SA Khrapak - Physics Reports, 2024 - Elsevier
A vibrational model of transport properties of dense fluids assumes that solid-like oscillations
of atoms around their temporary equilibrium positions dominate the dynamical picture. The …

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 …

Characteristic curves of the Mie fluid

S Stephan, M Urschel - Journal of Molecular Liquids, 2023 - Elsevier
Brown's characteristic curves of the Mie n, m fluid were investigated using molecular
dynamics (MD) simulation and a molecular-based equation of state. Both, the 0 th-order …

Thermal conductivity of real substances from excess entropy scaling using PCP-SAFT

M Hopp, J Gross - Industrial & Engineering Chemistry Research, 2017 - ACS Publications
Entropy scaling is an intriguingly simple approach for correlating and predicting transport
properties of real substances and mixtures. It is convincingly documented in the literature …

Transport properties of the Lennard-Jones truncated and shifted fluid from non-equilibrium molecular dynamics simulations

MP Lautenschlaeger, H Hasse - Fluid Phase Equilibria, 2019 - Elsevier
The thermal conductivity λ, shear viscosity η, and self-diffusion coefficient D of the Lennard-
Jones fluid truncated and shifted at the cut-off radius rc= 2.5 σ (LJTS fluid) are determined for …

Simulation and data-driven modeling of the transport properties of the Mie fluid

G Chaparro, EA Müller - The Journal of Physical Chemistry B, 2024 - ACS Publications
This work reports the computation and modeling of the self-diffusivity (D*), shear viscosity
(η*), and thermal conductivity (κ*) of the Mie fluid. The transport properties were computed …

Predicting the thermal conductivity of ionic liquids using a quantitative structure–property relationship

R Wan, M Li, F Song, Y Xiao, F Zeng… - Industrial & …, 2022 - ACS Publications
Thermal conductivity (λ) is an extremely crucial indicator of the heat transfer capability of
ionic liquids (ILs) and plays a critical function in their industrial applications. In this study …

Vibrational model for thermal conductivity of Lennard-Jones fluids: Applicability domain and accuracy level

SA Khrapak, AG Khrapak - Physical Review E, 2023 - APS
Exact mechanisms of thermal conductivity in liquids are not well understood, despite a rich
research history. A vibrational model of energy transfer in dense simple liquids with soft …

Thermal conductivity of the Lennard-Jones chain fluid model

G Galliero, C Boned - Physical Review E—Statistical, Nonlinear, and Soft …, 2009 - APS
Nonequilibrium molecular dynamics simulations have been performed to estimate, analyze,
and correlate the thermal conductivity of a fluid composed of short Lennard-Jones chains …

Thermal conductivity of the Lennard-Jones fluid: An empirical correlation

M Bugel, G Galliero - Chemical Physics, 2008 - Elsevier
In this work, is presented an empirical correlation on the thermal conductivity of the Lennard-
Jones fluid based on extensive non-equilibrium molecular dynamics simulations results …