We propose a predictive Density Functional Theory (DFT) for the calculation of solvation free energies. Our approach is based on Helmholtz free-energy functional that consistent with perturbed-chain SAFT (PC-SAFT) equation state. This allows coarse-grained description solvent, an inhomogeneous density PC-SAFT segments. The solute, other hand, described in full detail by atomistic Lennard-Jones ...

A hybrid statistical mechanical model, which is fully consistent with the bulk perturbed-chain statistical associating fluid theory (PC-SAFT) in describing properties of fluids, was developed by coupling density functional theory with PC-SAFT for the description of the inhomogeneous behavior of real chain molecules in nanopores. In the developed model, the modified fundamental measure theory wa...

Materials issues are a key concern for the existing nuclear reactor fleet in the United States as material degradation can lead to increased maintenance, increased downtime, and increased risk. Extending reactor life to 60 years and beyond will likely increase susceptibility and severity of both known and new forms of degradation. A multitude of concrete-based structures are typically part of a...

Imaging methods like Synthetic Aperture Focusing Technique (SAFT) are based on the principle of propagation of the measured ultrasonic wave field back to field sources. In the case of a pulse-echo measurement, this back propagation under some approximating conditions leads to an image of the scattering object with well known properties and imperfections. The back propagation through the object ...

Abstract The SAFT‐γ Mie model is a recent version of statistical associating fluid theory (SAFT), which uses group contribution approach to obtain high‐quality equation state. In this work, is, for the first time, extended ionic liquids (ILs). calculated values agree well with experimental data one‐component, binary and ternary systems that contain ILs, thus indicating versatility accuracy exte...

• Density and viscosity behavior of CO 2 + pentane or hexane is determined. Measurements were carried out up to 100 MPa temperatures (293.15 393.15) K. The data good correlated using Tammann-Tait VFT models for densities viscosities, respectively. GERG 2008, PC-SAFT CP-PC-SAFT are examined modelling densities. Viscosities compared with REFPROP10 MYS predictions. This work reports new experiment...