The
antifreeze activity of a type-III antifreeze protein (AFP)
expressed in ocean pout (Zoarces americanus) is compared with that
of a specific mutant (T18N) using all-atom molecular dynamics simulations.
The antifreeze activity of the mutant is only 10% of the wild-type
AFP. The results from this simulation study revealed the following
insights into the mechanism of antifreeze action by type-III AFPs.
The AFP gets adsorbed to the advancing ice front due to its hydrophobic
nature. A part of the hydrophobicity is caused by the presence of
clathrate structure of water molecules near the ice-binding surface
(IBS). The mutation in the AFP disrupts this structure and thereby
reduces the ability of the mutant to adsorb to the ice–water
interface leading to the loss of antifreeze activity. The mutation,
however, has no effect on the ability of the adsorbed protein to bind
to the growing ice phase. Simulations also revealed that all surfaces
of the protein can bind to the ice phase, although the IBS is the
preferred surface.
Salt-concentrated electrolytes are emerging as promising electrolytes for advanced lithium ion batteries (LIBs) that can offer high energy density and improved cycle life. To further improve these electrolytes, it is essential to understand their inherent behavior at various operating conditions of LIBs. Molecular dynamics (MD) simulations are extensively used to study various properties of electrolytes and explain the associated molecular-level phenomena. In this study, we use classical MD simulations to probe the properties of the concentrated electrolyte solution of 3 mol/kg lithium hexafluorophosphate (LiPF6) salt in the propylene carbonate solvent at various temperatures ranging from 298 to 378 K. Our results reveal that the properties such as ionic diffusivity and molar conductivity of a concentrated electrolyte are more sensitive to temperature compared to that of dilute electrolytes. The residence time analysis shows that temperature affects the Li+ ion solvation shell dynamics significantly. The effect of temperature on the transport and dynamic properties needs to be accounted carefully while designing better thermal management systems for batteries made with concentrated electrolytes to garner the advantages of these electrolytes.
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