GROMACS IFT input topologies and conformations used in the research article entitled: "Predictions of water/oil interfacial tension at elevated temperatures and pressures: A molecular dynamics simulation study with biomolecular force fields."

Published: 24-04-2017| Version 2 | DOI: 10.17632/y58ffdwkyt.2
Konstantinos Papavasileiou,
Othon Moultos,
Ioannis Economou


Sample configurations and topology files used as input in Gromacs for the calculation by means of molecular dynamics (MD) simulations of the interfacial tension (IFT) of mixtures of water with i) toluene (water/toluene), ii) n-dodecane (water/n-dodecane) and iii) a 50:50 % wt toluene:n-dodecane mixture (water/toluene/n-dodecane), at 1.83 MPa and temperatures ranging from 383.15 to 443.15 K.