A new intermolecular potential model for the n-alkane homologous series

Article Abstract:

Research was conducted to examine a new model for the n-alkane homologous series which has been created and parametrized to the vapor-liquid coexistence characteristics for a range of chain lengths. The Buckingham exponential-6 potential was used to describe the nonbonded interaction energy. The model was compared to the TraPPE and NERD models which showed that all three models reproduce adequately experimental saturated liquid densities. Results for the mixture behavior of four mixtures indicate that simulations using united-atom models fit to pure component data can be utilized to determine the phase behavior of complex non-polar mixtures with reasonable accuracy.

Models, Hydrocarbons, Alkanes, Potential theory (Physics)

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Evidence that amorphous water below 160K is not a fragile liquid

Article Abstract:

The transport mechanisms in amorphous solid water (ASW) were examined by studying thermal desorption of layered nanoscale films of CCl4 and labeled ASW. It was seen that the self-mixing observed in nanoscale ASW films was irreconcilable with a bulk diffusion mechanism and self-diffusivity of ASW was significantly smaller, indicating that water undergoes either a glass transition or a fragile-to-strong transition at room temperature above 160K.

Thermal properties, Thermal desorption, Amorphous substances, Amorphous materials, Ice crystals

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Relationships between self-diffusivity, packing fraction, and excess entropy in simple bulk and confined fluids

Article Abstract:

Connections between the self-diffusivity, effective packing fraction, and excess entropy of the Lennard-Jones (LJ) and square-well (SW) fluids in both bulk and confined environments are explored. It is found that the entropy scaling laws of Rosenfeld and Dzugutov could collapse self-diffusivities of the bulk and confined LJ fluids as a function of excess entropy over a wide range of thermodynamic conditions.

Entropy (Physics), Entropy (Thermodynamics), Heat equation

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