Transcritical diffuse-interface hydrodynamics of propellants in high-pressure combustors of chemical propulsion systems
Rocket engines and high-power new generations of gas-turbine jet engines and diesel
engines oftentimes involve the injection of one or more reactants at subcritical temperatures …
engines oftentimes involve the injection of one or more reactants at subcritical temperatures …
Computer modelling of the surface tension of the gas–liquid and liquid–liquid interface
A Ghoufi, P Malfreyt, DJ Tildesley - Chemical Society Reviews, 2016 - pubs.rsc.org
This review presents the state of the art in molecular simulations of interfacial systems and of
the calculation of the surface tension from the underlying intermolecular potential. We …
the calculation of the surface tension from the underlying intermolecular potential. We …
[HTML][HTML] A suite of tutorials for the WESTPA rare-events sampling software [Article v1. 0]
The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …
generating pathways and rate constants for rare events such as protein folding and protein …
Enrichment at vapour–liquid interfaces of mixtures: Establishing a link between nanoscopic and macroscopic properties
Component density profiles at vapour–liquid interfaces of mixtures can exhibit a non-
monotonic behaviour with a maximum that can be many times larger than the densities in …
monotonic behaviour with a maximum that can be many times larger than the densities in …
On the transition between two-phase and single-phase interface dynamics in multicomponent fluids at supercritical pressures
RN Dahms, JC Oefelein - Physics of Fluids, 2013 - pubs.aip.org
A theory that explains the operating pressures where liquid injection processes transition
from exhibiting classical two-phase spray atomization phenomena to single-phase diffusion …
from exhibiting classical two-phase spray atomization phenomena to single-phase diffusion …
Force-field parameters from the SAFT-γ equation of state for use in coarse-grained molecular simulations
A description of fluid systems with molecular-based algebraic equations of state (EoSs) and
by direct molecular simulation is common practice in chemical engineering and the physical …
by direct molecular simulation is common practice in chemical engineering and the physical …
[HTML][HTML] The monotonicity behavior of density profiles at vapor-liquid interfaces of mixtures
In their seminal monograph'Molecular Theory of Capillarity', Rowlinson and Widom describe
different possible shapes of density profiles at the vapor-liquid interface of mixtures. They …
different possible shapes of density profiles at the vapor-liquid interface of mixtures. They …
Molecular insight into replacement dynamics of CO2 enhanced oil recovery in nanopores
Nanopores are widely found in unconventional reservoirs, and the effect of
nanoconfinement on CO 2 enhanced oil recovery is still not fully understood. In this work, we …
nanoconfinement on CO 2 enhanced oil recovery is still not fully understood. In this work, we …
Understanding high-pressure gas-liquid interface phenomena in diesel engines
Injection of liquid fuel (or oxidizer in the case of liquid rockets) in systems where the working
fluid exceeds the thermodynamic critical condition of the liquid phase is not well understood …
fluid exceeds the thermodynamic critical condition of the liquid phase is not well understood …
SAFT-γ force field for the simulation of molecular fluids: 2. Coarse-grained models of greenhouse gases, refrigerants, and long alkanes
C Avendano, T Lafitte, CS Adjiman… - The journal of …, 2013 - ACS Publications
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 …
and EA Müller, J. Phys. Chem. B 2011, 115, 11154] we introduced the SAFT-γ force field …