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Thermodynamic Scaling of the Shear Viscosity of Lennard-Jones Chains of Variable Rigidity
| Content Provider | MDPI |
|---|---|
| Author | Santacreu, Stephanie Delage Hoang, Hai Khennache, Samy Galliero, Guillaume |
| Copyright Year | 2021 |
| Description | In this work, the thermodynamic scaling framework has been used to emphasize the limitations of fully flexible coarse grained molecular models to yield shear viscosity of real liquids. In particular, extensive molecular dynamics simulations have confirmed that, while being reasonable to describe the viscosity of short normal alkanes, the fully flexible Lennard-Jones and Mie chains force fields are inadequate to capture the density dependence of shear viscosity of medium to long alkanes. In addition, it is shown that such a weakness in terms of coarse grained molecular models can be readily quantified by using the thermodynamic scaling framework. As a simple alternative to these force fields, it is demonstrated that the insertion of a variable intramolecular rigidity in the Lennard-Jones chains model exhibits promising results to model medium to long chain-like real fluids from both thermodynamic and viscosity points of view. |
| e-ISSN | 26738015 |
| DOI | 10.3390/liquids1010008 |
| Journal | Liquids |
| Issue Number | 1 |
| Volume Number | 1 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2021-12-09 |
| Access Restriction | Open |
| Subject Keyword | Liquids Biophysics Molecular Dynamics Lennard-jones Chains Rigidity Shear Viscosity Thermodynamic Scaling |
| Content Type | Text |
| Resource Type | Article |
