Fractional Quantum Hall Effect with Unconventional Pairing in Monolayer Graphene.

Motivated by the observation of even denominator fractional quantum Hall effect in the n=3 Landau level of monolayer graphene [Kim et al., Nat. Phys. 15, 154 (2019)NPAHAX1745-247310.1038/s41567-018-0355-x], we consider a Bardeen-Cooper-Schrieffer variational state for composite fermions and find that the composite-fermion Fermi sea in this Landau level is unstable to an f-wave pairing. Analogous calculation suggests the possibility of a p-wave pairing of composite fermions at half filling in the n=2 graphene Landau level, whereas no pairing instability is found at half filling in the n=0 and n=1 graphene Landau levels. The relevance of these results to experiments is discussed.

Self-Assembly of Cations in Aqueous Solutions of Multiheaded Cationic Surfactants: All Atom Molecular Dynamics Simulation Studies.

Self-assembly of multiheaded surfactants in aqueous solutions has been investigated using atomistic molecular dynamics simulations. The model multiheaded surfactants contain multiple head groups ranging from one to four for a single tail group. Increase in the number of charged head groups has substantial consequences in the aggregation properties of surfactants in their aqueous solutions. Polydisperse aggregates of surfactants are formed in the aqueous solution. The shape and size of the aggregates are dictated by the number of charged head groups present in the surfactant. Our simulations demonstrate that with the increase in the number of charged head groups on the surfactants, the aggregation number decreases, which corroborates previous experimental and theoretical studies. Though experimental studies on the surfactant with four head groups is yet to be performed, we have included the surfactant having four head groups in our studies and compared the results with previous coarse-grained computational study involving four head groups.

Effect of alcohols on the structure and dynamics of [BMIM][PF6] ionic liquid: A combined molecular dynamics simulation and Voronoi tessellation investigation.

The solubility of 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) ionic liquid (IL) in water is much less, whereas it is highly soluble in alcohol. The composition dependent structural and dynamical properties of [BMIM][PF6] in methanol and ethanol have been investigated by using all-atom molecular dynamics simulation. Though the density of IL/alcohol binary mixtures is nearly identical for different alcohol mole fractions, we observe the unalike structural and dynamical properties of the IL in methanol and ethanol due to different local environments of the IL and polarity of the solvent. Voronoi polyhedral analysis exhibits strong dependence of local environments on alcohol concentrations. Void and neck distribution in Voronoi tessellation are approximately Gaussian for pure IL, but it deviates from the Gaussian behavior at very high alcohol concentration. At low alcohol concentration, void and neck distributions of [BMIM]+ with [PF6]- in both methanol and ethanol are almost identical, whereas the distributions in ethanol are broader with lesser intensity than in methanol at high alcohol concentration. This suggests the existence of a very few larger free space in ethanol than in methanol. Although peak positions in the void and neck distributions in ethanol are at larger void and neck radius than in methanol, peak intensity for medium sized void in methanol is significantly higher than in ethanol. Thus the translational motion of both [BMIM]+ and [PF6]- and the rotational motion of [BMIM]+ are faster in methanol than in ethanol. Hydrogen bonding of [BMIM]+ with [PF6]- is more predominate than the alcohols, hence cation-anion hydrogen bonding plays an important role in determining self-diffusion coefficient (D) of [BMIM]+, whereas for [PF6]-, cooperative motion due to hydrogen bonding with the alcohols is indispensable.

Effect of host framework on the diffusion process in microporous material: a molecular dynamics simulation investigation.

One of the central assumptions when a particle moves through a window in microporous materials is that interaction of the diffusing particle with the silicon (Si) and aluminum (Al) atoms of the framework can be neglected, as the presence of bulkier oxygen in the host structure is thought to hinder close proximity of the diffusing particle to Si and Al. We examine this assumption, exploring the diffusion path and cross-checking the bottleneck associated with the diffusion process. Our study reveals that short-range interactions between the diffusing species and Si/Al of the host have a significant effect on the diffusion process. Guest-host interaction energy increases significantly if interaction between Si and Al atoms with the diffusing species is considered. The self-diffusion coefficient (D) decreases significantly in the linear regime, whereas in the anomalous regime, surprisingly, D increases. The increase in D is due to a decrease in the activation energy in the anomalous regime, whereas in the linear regime, activation energy increases, thus D decreases. Graphical abstract a Interaction energies (E a) for different LJ potential for guest-guest interactions (σgg) along the diffusion path; b correspondingdiffusivity values.

Structure and Dynamics of Ionic Liquid [MMIM][Br] Confined in Hydrophobic and Hydrophilic Porous Matrices: A Molecular Dynamics Simulation Study.

The effects of confinement on the structural and dynamical properties of the ionic liquid (IL) 1,3-dimethylimidazolium bromide ([MMIM][Br]) have been investigated by molecular dynamics simulations. We used zeolite faujasite (NaY) as a hydrophilic confinement and dealuminated faujasite (DAY) as a hydrophobic confinement. The presence of an extra framework cation, [Na+], in NaY makes the host hydrophilic, whereas DAY, with no extra framework cation, is hydrophobic. Although both NaY and DAY have almost similar structures, the IL showed markedly different structural and dynamical properties in these confinements and in bulk. In the confinements, the cation-cation radial distribution function, which strongly depends on temperature, exhibits a layer-like structure, whereas in bulk, it shows a liquid-like structure that hardly depends on temperature. Although the interaction between [MMIM]+ and Br- in DAY is stronger than that in both NaY and bulk, the strength of the interaction between them is almost invariant with temperature. Both [MMIM]+ and Br- strongly interact with Na+ of the host, and their interaction strongly depends on temperature, whereas the interaction of the IL with Si and O is very weak and invariant with temperature. In bulk, the self-diffusion coefficient, [D], of both [MMIM]+ and Br- increases exponentially with temperature, and the D of the cation is slightly higher than that of the anion at all studied temperatures, whereas in the confinements, [MMIM]+ moves much faster than Br-. For example, in the hydrophilic confinement, the D of the cation is 20-30 times higher than that of the anion. The D of both the ions decreases significantly in the confinements as compared to that in bulk. During diffusion, [MMIM]+ diffuses closer to the inner surface in the hydrophilic confinement than that in the hydrophobic confinement. The diffusion pathway imperceptibly depends on temperature but strongly depends on the nature of the confinement. The self part of the time-dependent van Hoove correlation function of [MMIM]+ in the hydrophilic confinement shows a larger deviation from its Gaussian form than that in the hydrophobic confinement at all temperatures, indicating that the long-time dynamics of [MMIM]+ in NaY is more heterogeneous than that in DAY. Although the orientational relaxation time scales of [MMIM]+ in the confinements significantly slowed as compared to those in bulk, confinement does not affect the librational motion of the collective hydrogen-bond network present in the IL.

Effect of water on structure and dynamics of [BMIM][PF6] ionic liquid: An all-atom molecular dynamics simulation investigation.

Composition dependent structural and dynamical properties of aqueous hydrophobic 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) ionic liquid (IL) have been investigated by using all-atom molecular dynamics simulation. We observe that addition of water does not increase significant number of dissociated ions in the solution over the pure state. As a consequence, self-diffusion coefficient of the cation and anion is comparable to each other at all water concentration similar to that is observed for the pure state. Voronoi polyhedra analysis exhibits strong dependence on the local environment of IL concentration. Void and neck distributions in Voronoi tessellation are approximately Gaussian for pure IL but upon subsequent addition of water, we observe deviation from the Gaussian behaviour with an asymmetric broadening with long tail of exponential decay at large void radius, particularly at higher water concentrations. The increase in void space and neck size at higher water concentration facilitates ionic motion, thus, decreasing dynamical heterogeneity and IL reorientation time and increases self-diffusion coefficient significantly.