Dielectric properties of nanoconfined water.

The dielectric function of a dipolar liquid exhibits a strong wavenumber dependence in the bulk homogeneous state. Such a behavior seems to suggest the possibility of a strong system size dependence of the dielectric constant (DC) of a nanoconfined liquid, although details have been revealed only recently. The dielectric properties of nanoconfined water, indeed, show a marked sensitivity not only to the size and shape (dielectric boundaries) of confinement but also to the nature of surface-water interactions.

Topological Frustration Triggers Ultrafast Dynamics of Monolayer Water Confined in Graphene Slit Pores.

Nanoconfined water exhibits astonishing properties that offer new opportunities in physics, biology and technology like energy-storage applications. Here we study such nanoconfined water using molecular dynamics simulations to elucidate the structure and dynamics of water monolayers in graphene-based slit pores. The significant population of dangling (or free) O-H bonds pointing toward the two confining walls, leads to topological frustration in the hydrogen bond network.

Boltzmann's H-function for molecules with orientational degrees of freedom: Emergence of unique features.

Boltzmann's H-function H(t), often regarded as an analog of time-dependent entropy, holds a venerable place in the history of science. However, accurate numerical evaluation of H(t) for particles other than atoms is rare. To remove this lacuna, we generalize Boltzmann's H-function to a gas of molecules with orientational degrees of freedom and evaluate H(t) from the time-dependent joint probability distribution function f(p, L, t) for linear (p) and angular (L) momenta, evolving from an initial nonequilibrium state, by molecular dynamics simulations.

Nonlinear composition dependence of hydrogen bond lifetime in water-DMSO binary mixtures: The role of hydrophobic interaction.

The lifetime of a hydrogen bond between water and dimethyl sulfoxide (DMSO) is found to be considerably longer than that between two water molecules in neat water. This is counter-intuitive because the charge on the oxygen in DMSO is considerably less than that in water. Additionally, the strength of the water-dimethyl sulfoxide (w-D) hydrogen bond is found to be strongly composition dependent; the lifetime of the hydrogen bond is ten times larger at 30% than at very low concentrations.

Memory effects in the efficiency control of energy transfer under incoherent light excitation in noisy environments.

Fluctuations in energy gap and coupling constants between chromophores can play an important role in absorption and energy transfer across a collection of two-level systems. In photosynthesis, light-induced quantum coherence can affect the efficiency of energy transfer to the designated "trap" state. Theoretically, the interplay between fluctuations and coherence has been studied often, employing either a Markovian or a perturbative approximation.