Heavy-Atom Tunneling in the Covalent/Dative Bond Complexation of Cyclo[18]carbon–piperidine

Recent quantum chemical computations demonstrated the electron-acceptance behavior of this highly reactive cyclo[18]carbon (C18) ring with piperidine (pip). The C18–pip complexation exhibited a double-well potential along the N–C reaction coordinate, forming a van der Waals (vdW) adduct and a more stable, strong covalent/dative bond (DB) complex by overcoming a low activation barrier. By means of direct dynamical computations using canonical variational transition state theory (CVT), including the small-curvature tunneling (SCT), we show the conspicuous role of heavy atom quantum mechanical tunneling (QMT) in the transformation of vdW to DB complex in the solvent phase near absolute zero. Below 50 K, the reaction is entirely driven by QMT, while at 30 K, the QMT rate is too rapid (kT ~ 0.02 s-1), corresponding to a half-life time of 38 s, indicating that the vdW adduct will have a fleeting existence. We also explored the QMT rates of other cyclo[n]carbon–pip systems. This study sheds light on the decisive role of QMT in the covalent/DB formation of the C18–pip complex at cryogenic temperatures.

Rotating Minimal Thermodynamic Systems

Minimal rotating thermodynamic systems are addressed. Particle m placed into the rotating symmetrical double-well potential (bowl), providing binary logical system is considered. The condition providing the transfer of the particle from one frictionless half-well to another, and in this way possibility to record 1 bit of information is derived. The procedure of recording turns out to be irreversible; it is impossible to return the particle to its initial state under rotation about the same axis. The same rotating double-well system exerted to the thermal noise is considered. Minimal rotating thermal engine built of the rotating chamber, movable partition and the particle confined within the chamber is treated. Rotation of the system displaces the partition; thus, enabling erasing of one bit information. Erasing of 1 bit of information is due to the inertia (centrifugal force) acting on the partition. Isothermal expansion of the “minimal gas” expectedly gives rise to the Landauer bound. Compression of the “gas” with the rotation around the same axis is impossible and demands the additional axis of rotation. The interrelation between the possibility of recording/erasing information and the symmetry of the system is considered.

A stochastic resonator in a layered semiconductor device

In this paper, we propose a device that picks up a periodic but weak signal by amplifying it assisted by the existing background noise. The device consists of a doped layered semiconductor with three gates that generate a one-dimensional double-well potential along the semiconductor. A laser coolant is to be shined on the other side of the central gate perpendicular to the one-dimensional layer causing triple-well potential. A weak tunable oscillator imposed parallel to the layer that rocks the potential landscape can pick up an incoming signal of interest as a result of resonance. To justify the model, we carried out analytic calculation as well as Monte Carlo simulation. The two approaches agree reasonably well for all the different parameter values we used.

Self-Organized PT-Symmetry of Exciton-Polariton Condensate in a Double-Well Potential

We investigate the dynamics and stationary states of a semiconductor exciton–polariton condensate in a double-well potential. We find that upon the population build-up of the polaritons by above-threshold laser pumping, coherence relaxation due to the phase fluctuations in the polaritons drives the system into a stable fixed point corresponding to a self-organized PT-symmetric phase.

A quantum moat barrier, realized with a finite square well

The notion of a double well potential typically involves two regions of space separated by a repulsive potential barrier. The ground state is a wave function that is suppressed in the barrier region and localized in the two surrounding regions. We illustrate that an attractive potential well (a quantum moat) with a finite non-zero width also acts as a barrier, using a simple square well model. We also show how the pseudopotential method both explains the role of the well as a barrier, and greatly improves the efficiency of constructing wave functions for this system using matrix diagonalization. With this simplified model we provide an introduction to the ideas typically used to simplify calculations in solids, where in place of the double well potential, multiple potentials occur in a periodic array.

Maximally predictive ensemble dynamics from data

We leverage the interplay between microscopic variability and macroscopic order to connect physical descriptions across scales directly from data, without underlying equations. We reconstruct a state space by concatenating measurements in time, building a maximum entropy partition of the resulting sequences, and choosing the sequence length to maximize predictive information. Trading non-linear trajectories for linear, ensemble evolution, we analyze reconstructed dynamics through transfer operators. The evolution is parameterized by a transition time τ: capturing the source entropy rate at small τ and revealing timescale separation with collective, coherent states through the operator spectrum at larger τ. Applicable to both deterministic and stochastic systems, we illustrate our approach through the Langevin dynamics of a particle in a double-well potential and the Lorenz system. Applied to the behavior of the nematode worm C. elegans, we derive a "run-and-pirouette" navigation strategy directly from posture dynamics. We demonstrate how sequences simulated from the ensemble evolution recover effective diffusion in the worm's centroid trajectories and introduce a top-down, operator-based clustering which reveals subtle subdivisions of the "run" behavior.