The purpose of the present paper is to review what kind of thermophysical properties can be predicted, either qualitatively or quantitatively with molecular simulation. In a first part, the …
C Avendano, T Lafitte, A Galindo… - The Journal of …, 2011 - ACS Publications
An application of the “top-down” concept for the development of accurate coarse-grained intermolecular potentials of complex fluids is presented. With the more common “bottom-up” …
M Amani, NS Ardestani, NY Majd - Journal of CO2 Utilization, 2021 - Elsevier
Reducing the size of pharmaceutical particles is an approved way to enhance solubility and bioavailability of a drug, leading to a decrease in the drug dose and its side effects. In this …
In the first paper of this series [C. Avendaño, T. Lafitte, A. Galindo, CS Adjiman, G. Jackson, and EA Müller, J. Phys. Chem. B 2011, 115, 11154] we introduced the SAFT-γ force field …
Thermodynamic properties of carbon dioxide and methane have been calculated under supercritical conditions up to 900 K and 100 MPa using isothermal-isobaric molecular …
JM Stubbs - The Journal of Supercritical Fluids, 2016 - Elsevier
Molecular simulation has become increasingly common as a means to study properties of pure supercritical fluids (SCFs) as well as their solutions. With the large number of studies …
T Fischer, C Matyska, J Heinicke - Earth and Planetary Science Letters, 2017 - Elsevier
Abstract The West Bohemia/Vogtland region is characterized by earthquake swarm activity and degassing of CO 2 of mantle origin. A fast increase of CO 2 flow rate was observed 4 …
A latent heat thermal energy storage (LHTES) system that operates at high temperature was analyzed for applications to supercritical CO 2 (s-CO 2) power cycles for a concentrated …
Y Zhang, J Yang, YX Yu - The Journal of Physical Chemistry B, 2005 - ACS Publications
Two modified versions of the Elementary Physical Model (EPM)[J. Phys. Chem. 1995, 99, 12021] for supercritical carbon dioxide have been proposed in this work and their validities …