In this contribution, we report a computational study of the vibrational Resonance Raman (vRR) spectra of cytosine in water, on the grounds of potential energy surfaces (PES) computed by time-dependent density functional theory (TD-DFT) and CAM-B3LYP...
In the present paper, we report the breakdown of the adiabatic picture of superconductivity in a calcium-doped hexagonal boron nitride (Ca-h-BN) monolayer and discuss its implications for the selected properties of this phase. In particular, it is sh...
The total and differential cross-sections and final state distribution for mutual neutralization in collisions of Li+ with O− were calculated using an ab initio quantum mechanical approach based on potential energy curves and non-adiabatic coup...
This review discusses two triatomic Hamiltonians and their applications to some non-adiabatic spectroscopic and collision problems. Carter and Handy in 1984 presented the first Hamiltonian in bond lengths–bond angle coordinates, that is here ap...
The classical Bardeen–Cooper–Schrieffer and Eliashberg theories of the electron–phonon-mediated superconductivity are based on the Migdal theorem, which is an assumption that the energy of charge carriers,
Charge separation is one of the most crucial processes in photochemical dynamics of energy conversion, widely observed ranging from water splitting in photosystem II (PSII) of plants to photoinduced oxidation reduction processes. Several basic princi...
The finite-time operation of a quantum heat engine that uses a single particle as a working medium generally increases the output power at the expense of inducing friction that lowers the cycle efficiency. We propose to scale up a quantum heat engine...
The role of the geometric phase effect in chemical reaction dynamics has long been a topic of active experimental and theoretical investigations. The topic has received renewed interest in recent years in cold and ultracold chemistry where it was sho...
With the corresponding Liouvillian as a starting point, we demonstrate two seemingly new phenomena of the STIRAP problem when subjected to irreversible losses. It is argued that both of these can be understood from an underlying Zeno effect, and in p...
The effect of the anisotropy of the interaction potential on ion-diatom non-adiabatic collisions is analized by considering the influence of the anisotropy on orientation averaged total cross sections for charge transfer in H++H2(X1Σ+g ) collisions....
It is shown that the translation-invariant bipolaron theory of superconductivity can explain the dependence of the isotope coefficient in high-temperature superconductors on the critical temperature of a superconducting transition: in the case of str...
Mathematical models for the simulation of the thermal evolution of roller-compacted concrete (RCC) dams during construction constitute an important tool for preventing excessive temperature rise, which may lead to cracking and losses of functionality...
A strong pump-power dependence of the four-wave mixing (FWM) signal for an aqueous solution of Malachite green is reported. The characteristics of the pump-power dependence of the nonlinear signal are reproduced by a theoretical model based on the co...
Cryogenic wind tunnels provide the for possibility aerodynamic tests to take place over high Reynolds numbers by operating at a low gas temperature to meet the real flight simulation requirements, especially for state-of-the-art large transport aircr...
The modal property and light propagation in tapered silicon ridge waveguides with different ridge heights are investigated for a silicon on insulator (SOI) platform with a 500 nm silicon (Si) thickness. Mode conversion between the transverse magnetic...
We propose a general and experimentally accessible framework to quantify transition timing in discrete quantum systems via the time-of-flow (TF) distribution. Defined from the rate of population change in a target state, the TF distribution can be re...
Non-adiabatic processes near conical intersections are rooted in the stronger coupling between electronic and nuclear degrees of freedom. Using a system of two trapped Rydberg ions, their high polarizability and strong dipolar interactions allow to f...
Entropy generation, and hence exergy destruction, in adiabatic flow of unstable and surfactant-stabilized emulsions was investigated experimentally in different diameter pipes. Four types of emulsion systems are investigated covering a broad range of...
Physical processes occurring in devices with distributed variables and a turbulent tide with a dispersion of mass and heat are often modeled using systems of nonlinear equations. Solving such a system is sometimes impossible in an analytical manner....
Moving mirrors as analogue sources of Hawking radiation from black holes have been explored extensively but less so with cosmological particle creation (CPC), even though the analogy between the dynamical Casimir effect (DCE) and CPC based on the mec...
We present a fast time-domain simulator for optical cavities capable of reproducing non-linear dynamical regimes arising from the ring-down effect during resonance crossings at high mirror velocities or from abrupt changes of the input field. The mod...
The measure of the energy efficiency of the non-adiabatic two-phase condensation process of refrigerants in mini-channels is both the value of the heat transfer coefficient α and the flow resistance expressing the external energy input required...
In this work, we investigate two recently synthesized naphthodithiophene diimide (NDTI) derivatives featuring promising n-type charge transport properties. We analyze the charge transport pathways and model charge mobility with the non-adiabatic hopp...
Numerical simulations are performed on a combustor setup which represents the recirculating behaviour of a combustor in the flameless combustion regime. Previous experimental and numerical studies showed that heat loss is prominent for this setup. He...
The assessment of superparamagnetic nanoparticle heating is crucial for effective hyperthermia. AC magnetometry can be used to determine the specific absorption rate (SAR) of nanoparticles, assuming proper calorimetric calibration. We show that an AC...
Reducing the compression work of a liquefaction cycle does not necessarily reduce the irreversibility generated within its components. This study examines this distinction in three Linde–Hampson configurations for methane liquefaction, analyzed...
Proton cancer therapy (PCT) utilizes high-energy proton projectiles to obliterate cancerous tumors with low damage to healthy tissues and without the side effects of X-ray therapy. The healing action of the protons results from their damage on cancer...
The effects of the helical trajectories of the perturbing electrons in magnetized plasmas on the dynamical Stark width of hydrogen or deuterium spectral lines have been studied analytically in our previous two papers—specifically in the situati...
The study aims to understand the role of solar wind current sheets (CSs) in shaping the spectrum of turbulent fluctuations and driving dissipation processes in space plasma. Local non-adiabatic heating and acceleration of charged particles in the sol...
The thermal and dynamic behavior of SiO2 nanofluid was studied in a rectangular lid-driven cavity using the finite difference method. A non-adiabatic lid and a hot section at the bottom wall were considered in different heating and cooling cases. Thr...
Performing molecular dynamics in electronically excited states requires the inclusion of nonadiabatic effects to properly describe phenomena beyond the Born-Oppenheimer approximation. This article provides a survey of selected nonadiabatic methods ba...
In mini-grids and marine-isolated grids, power generation gas turbines are subjected to rapid start-up, shutdown, and acceleration/deceleration. This sudden load change can pose a significant impact on the power grid, severely affecting the operation...
To replicate delaminations at the coupon and substructural scales, simulated defects are often introduced into test specimens; therefore, understanding their behaviour within the laminate is essential. Full-field imaging is employed to investigate th...
In a mostly review paper, we show that the important problem of symmetry, broken symmetry, and spontaneous broken symmetry of polyatomic systems is directly related to the Jahn–Teller (JT) and pseudo-Jahn–Teller (PJT) effects, including the hidden-JT...
8 November 2019
Modern gas turbine firing temperatures (1500–2000 K) are well beyond the maximum allowable blade material temperatures. Continuous safe operation is made possible by cooling the HP turbine first stages, nozzle vanes and rotor blades, with a por...
Only very recently, rescaling time has been recognized as a way to achieve adiabatic dynamics in fast processes. The advantage of time-rescaling over other shortcuts to adiabaticity is that it does not depend on the eigenspectrum and eigenstates of t...
Geometric phases are used to construct quantum gates since it naturally resists local noises, acting as the modularized units of geometric quantum computing. Meanwhile, fast nonadiabatic geometric gates are required for reducing the information loss...
We report the application of the quantum approach, which takes full account of electron translation at low collisional energies, to the charge exchange process H, D + C4+ → H+, D+ + C3+(3s; 3p; 3d). The partial and the total integral cross sections o...
We investigate the role played by the vacuum of the primordial fluctuations in hybrid Loop Quantum Cosmology. We consider scenarios where the inflaton potential is a mass term and the unperturbed quantum geometry is governed by the effective dynamics...
Ingress is the penetration of a hot mainstream gas in a turbine annulus through the rim seal into the wheel-space between the rotating turbine disc (the rotor) and the adjacent stationary casing (the stator). Purge flow is used to prevent or reduce i...
Intermetallic compounds with the overall formula Mn1.1Fe0.9P0.5As0.5-xGex (x varies from 0 to 0.1) were investigated in order to study their magnetocaloric effect by monitoring the adiabatic temperature change, magnetic entropy change and their relat...
We extend the first-principles analysis of attosecond transient absorption spectroscopy to two-dimensional materials. As an example of two-dimensional materials, we apply the analysis to monolayer hexagonal boron nitride (h-BN) and compute its transi...
The working mechanism of conventional light-driven molecular rotary motors, especially Feringa-type motors, contains two photoisomerization steps and two thermal helix inversion steps. Due to the existence of a thermal helix inversion step, both the...
In this study, a modified non-uniform adiabatic section in a Two-Phase Closed Thermosiphon (TPCT) is proposed where the uniform section was replaced by convergent and divergent (C-D) sections. The heat transfer analysis was performed on the modified...
Understanding the non-equilibrium dynamical processes in two-dimensional (2D) transition metal dichalcogenide (TMDC) heterostructures is essential for elucidating their photoelectric behaviors. In this work, we investigate the electronic structure, e...
The dynamical Casimir effect (DCE) manifests itself in the ultrastrong matter-field coupling (USC) regime, as a consequence of the nonadiabatic change of some parameters of a system. We show that the DCE is a fundamental limitation for standard quant...
We discuss two quantum simulation schemes in which the coupling to an external bath may give rise to novel and interesting many-body physics. Namely, we first address the effect of local Markovian baths on the quantum annealing dynamics of an Ising-l...
In this paper, a theory for constructing quasi-neutral density variables γ directly in thermodynamic space is formulated, which is based on minimising the absolute value of a purely thermodynamic quantity
A distributed propulsion system has the advantage of saving 5–15% fuel burn through ingesting the fuselage boundary layer of an aircraft by fan or compressor. However, due to boundary layer ingestion (BLI), the fan stage will continuously opera...
We find the noise sensitivities (i.e., the quadratic terms of the energy with respect to the perturbation of the noise) of a particle shuttled by an optical lattice that moves according to a shortcut-to-adiabaticity transport protocol. Noises affecti...
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