Thermodynamic Scaling of the Shear Viscosity of Lennard-Jones Chains of Variable Rigidity

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.

Application of the Riemann problem with complex equations of state for modeling three-dimensional flows of real media

The paper considers the numerical simulation of spatial flows of real media in safety valves on the basis of the problem of an arbitrary discontinuity breakdown with complex equations of state. The solution is constructed by means of the developed numerical method, which is a modification of the classical scheme by S. K. Godunov and includes various complex equations of state of matter. The Van der Waals equations of state were used to model the flow of real gases, and the Mie-Grüneisen equation was used to describe the flow of a real weakly compressible fluid. It is shown that the proposed numerical schemes allow for modeling fluid and gas dynamic processes in real fluids and gases with shock waves and contact discontinuities and can be used both in areas of classical medium behavior and in areas with non-classical behavior.

Corrigendum to “Molecular Simulation of the Surface Tension of 33 Multi-site Models for Real Fluids” [J. Mol. Liq. 235 (2017) 126–134]

The authors regret that at typesetting stage, additional ‘1’ digits were mistakenly introduced into the tables, leading to an incorrect reproduction of numerical data. Corrected versions of the tables are included here; the affected values, which in the published article [1] erroneously contained an additional leading digit, are highlighted in bold typeface. The text of the article, and the conclusions formulated therein, were based on the correct data and do not require any modification. The authors would like to apologize for any inconvenience caused.

Absolute Rheological Measurements of Model Suspensions: Influence and Correction of Wall Slip Prevention Measures

Since suspensions (e.g., in food, cement, or cosmetics industries) tend to show wall slip, the application of structured measuring surfaces in rheometers is widespread. Usually, for parallel-plate geometries, the tip-to-tip distance is used for calculation of absolute rheological values, which implies that there is no flow behind this distance. However, several studies show that this is not true. Therefore, the measuring gap needs to be corrected by adding the effective gap extension δ to the prescribed gap height H in order to obtain absolute rheological properties. In this paper, we determine the effective gap extension δ for different structures and fluids (Newtonian, shear thinning, and model suspensions that can be adjusted to the behavior of real fluids) and compare the corrected values to reference data. We observe that for Newtonian fluids a gap- and material-independent correction function can be derived for every measuring system, which is also applicable to suspensions, but not to shear thinning fluids. Since this relation appears to be mainly dependent on the characteristics of flow behaviour, we show that the calibration of structured measuring systems is possible with Newtonian fluids and then can be transferred to suspensions up to a certain particle content.