Contrary to thermosets, vitrimers adjust their topology upon heating without loss of network
integrity. Here, the proposed simulation methodology utilizes coarse-grained molecular …

Strong ionic interactions in concentrated ionic liquids is shown to result in significant
correlations and deviations from ideal solution behavior. We use rigorous concentrated …

We present the results of molecular dynamics simulations of the ionic liquid (IL) 1-ethyl-3-
methylimidazolium bis (trifluoromethylsulfonyl) imide [C2C1im][NTf2] in the presence of …

Protic ionic liquids are known to form extended hydrogen-bonded networks that can lead to
properties different from those encountered in the aprotic analogous liquids, in particular …

Molecular dynamics simulations are used to determine the temperature dependence of the
dynamic and rheological properties of a model imidazolium-based ionic liquid (IL). The …

Charge scaling as an effective solution to the experiment–computation disagreement in
molecular modelling of ionic liquids (ILs) could bring the computational results close to the …

In many fields, from semiconductors for opto-electronic applications to ionic liquids (ILs) for
separations, the glass transition temperature (T g) of a material is a useful gauge for its …

A characteristic feature of ionic liquids is their nanosegregation, resulting in the formation of
polar and nonpolar domains. The influence of increasing the alkyl side chain on the …

All-atom molecular dynamics (MD) simulation is used to determine the thermodynamics and
rheological properties of fuel surrogates, which are modeled as a mixture of n-hexadecane …

Natural amino acid-based ionic liquids (AAILs) composed of deprotonated amino
acids,[AA]−, as anions and hydroxylated imidazolium cations provide an eco-friendly …