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 …

Applications of machine learning in supercritical fluids research

L Roach, GM Rignanese, A Erriguible… - The Journal of …, 2023 - Elsevier
Machine learning has seen increasing implementation as a predictive tool in the chemical
and physical sciences in recent years. It offers a route to accelerate the process of scientific …

Advancing physical chemistry with machine learning

OV Prezhdo - The Journal of Physical Chemistry Letters, 2020 - ACS Publications
The field of artificial intelligence (AI) and machine learning (ML) has exploded over the past
decade, largely due to fundamental advances in deep learning algorithms and broad …

Thermodynamics and dynamics of supercritical water pseudo‐boiling

F Maxim, K Karalis, P Boillat, DT Banuti… - Advanced …, 2021 - Wiley Online Library
Supercritical fluid pseudo‐boiling (PB), recently brought to the attention of the scientific
community, is the phenomenon occurring when fluid changes its structure from liquid‐like …

The phonon theory of liquids and biological fluids: Developments and applications

D Bolmatov - The Journal of Physical Chemistry Letters, 2022 - ACS Publications
Among the three basic states of matter (solid, liquid, and gas), the liquid state has always
eluded general theoretical approaches for describing liquid energy and heat capacity. In this …

Dynamic crossover in fluids: From hard spheres to molecules

IH Bell, S Delage-Santacreu, H Hoang… - The Journal of …, 2021 - ACS Publications
We propose a simple and generic definition of a demarcation reconciling structural and
dynamic frameworks when combined with the entropy scaling framework. This crossover …

Gas–liquid crossover in the Lennard-Jones system

SA Khrapak - The Journal of Chemical Physics, 2022 - pubs.aip.org
It is demonstrated that the crossover between gas-and liquid-like regions on the phase
diagram of the Lennard-Jones system occurs at a fixed value of the density divided by its …

Phase distribution in nanochannels of supercritical fluid with different fluid–wall interactions

Y Wang, J Xu, M Dong, J Xie, Q Wang - Physics of Fluids, 2023 - pubs.aip.org
Supercritical fluids (SFs) are classically regarded as single-phase fluids without bubbles or
interfaces, but a recent study shows nanobubbles in SFs under unconfined conditions. The …

Inhomogeneity Effects on Reactions in Supercritical Fluids: A Computational Study on the Pyrolysis of n-Decane

Y Wang, G Liu - Jacs Au, 2022 - ACS Publications
Supercritical fluids exhibit peculiar inhomogeneity, which strongly affects reaction behaviors
in them. However, explanations for inhomogeneity and its effect on reactions are both …

Structural markers of the Frenkel line in the proximity of Widom lines

CG Pruteanu, JE Proctor, OLG Alderman… - The Journal of …, 2021 - ACS Publications
We have performed a neutron scattering experiment on supercritical fluid nitrogen at 160 K
(1.27 TC) over a wide pressure range (7.8 MPa/0.260 g/mL–125 MPa/0.805 g/mL). This has …