Thermodynamic modeling with equations of state: present challenges with established methods

Ø Wilhelmsen, A Aasen, G Skaugen… - Industrial & …, 2017 - ACS Publications
Equations of state (EoS) are essential in the modeling of a wide range of industrial and
natural processes. Desired qualities of EoS are accuracy, consistency, computational speed …

[HTML][HTML] The Young–Laplace equation for a solid–liquid interface

P Montero de Hijes, K Shi, EG Noya… - The Journal of …, 2020 - pubs.aip.org
The application of the Young–Laplace equation to a solid–liquid interface is considered.
Computer simulations show that the pressure inside a solid cluster of hard spheres is …

Achievements and prospects of molecular dynamics simulations in thermofluid sciences

Y Ran, V Bertola - Energies, 2024 - mdpi.com
In the last decades, molecular dynamics (MD) simulations established as an important tool
for solving fluid flow and heat transfer problems at the nanoscale, with a significant …

Tolman length and rigidity constants of the Lennard-Jones fluid

Ø Wilhelmsen, D Bedeaux, D Reguera - The Journal of chemical …, 2015 - pubs.aip.org
It is well-known that the surface tension of small droplets and bubbles deviates significantly
from that at the planar interface. In this work, we analyze the leading corrections in the …

Thermal transport across nanoparticle–fluid interfaces: The interplay of interfacial curvature and nanoparticle–fluid interactions

AS Tascini, J Armstrong, E Chiavazzo… - Physical Chemistry …, 2017 - pubs.rsc.org
We investigate the general dependence of the thermal transport across nanoparticle–fluid
interfaces using molecular dynamics computations. We show that the thermal conductance …

Direct simulations of homogeneous bubble nucleation: Agreement with classical nucleation theory and no local hot spots

J Diemand, R Angélil, KK Tanaka, H Tanaka - Physical review E, 2014 - APS
We present results from direct, large-scale molecular dynamics simulations of homogeneous
bubble (liquid-to-vapor) nucleation. The simulations contain half a billion Lennard-Jones …

Surface tension of droplets and Tolman lengths of real substances and mixtures from density functional theory

P Rehner, J Gross - The Journal of chemical physics, 2018 - pubs.aip.org
The curvature dependence of interfacial properties has been discussed extensively over the
last decades. After Tolman published his work on the effect of droplet size on surface …

[HTML][HTML] One-dimensional mathematical modeling of two-phase ejectors: Extension to mixtures and mapping of the local exergy destruction

Ø Wilhelmsen, A Aasen, K Banasiak, H Herlyng… - Applied Thermal …, 2022 - Elsevier
The ejector is a process equipment frequently used in refrigeration processes. There is
currently a knowledge gap on the efficiency of ejectors operating with mixtures. To address …

Curvature dependence of the mass accommodation coefficient

PL Barclay, JR Lukes - Langmuir, 2019 - ACS Publications
Mass accommodation coefficient, a parameter that captures molecular transport phenomena
at liquid–vapor interfaces, is essential for predicting the growth of liquid droplets during …

Dynamics of nucleation in binary alloys

T Philippe - Philosophical Magazine, 2024 - Taylor & Francis
Nucleation in binary alloys is studied in the capillary approximation of classical theory. By
allowing both the size of the cluster and its composition to vary, the phase transition is …