Developing a sufficiently accurate classical force field representation of molecules is key to
realizing the full potential of molecular simulations as a route to gaining a fundamental …

This work presents a formalised, physically consistent approach to account for cross
association in the SAFT framework. The focus of the approach was to account for solvation …

Abstract The SAFT-VR Mie equation of state is extended to polar components and their
mixtures by incorporating an explicit polar term into the residual Helmholtz energy …

Values of experimental density of difluoromethane (R32) and five compositions of {R32+
trans-1, 3, 3, 3-tetrafluoropropene (R1234ze (E))} binary mixtures are reported over the …

Mixtures involving nitrobenzene and hydrocarbons, or 1-alkanols and 1-nitroalkane, or
nitrobenzene have been investigated on the basis of a whole set of thermophysical …

Although petroleum is widely used to make solvents and to produce energy, solvents
derived from it, such as acetonitrile, may not be the safest and most sustainable options …

Statistical associating fluid theory (SAFT) equations of state (EoSs) are powerful
thermodynamic modeling tools that show promise in application to a wide range of different …

Abstract ENGLISH SUMMARY: Chemical processes are designed around the manipulation
of thermodynamic properties of chemical species and their mixtures. The ability to predict …

Group-contribution methods (GCMs) allow engineers to reduce time and other resources
spent on conducting experiments for parameterisation of thermodynamic models, because …

Data on density, ρ, speed of sound, c, and refractive index, n D, have been reported at (293–
303.15) K for the N, N-dimethylacetamide (DMA)+ CH 3 CO (CH 2) u− 1 CH 3 (u= 1, 2, 3) …