相关论文: Master equation study of three-body recombination …

This work constructs a rovibrational state-to-state model for the $\text{O}_2$+$\text{O}_2$ system leveraging high-fidelity potential energy surfaces and quasi-classical trajectory calculations. The model is used to investigate internal…

This work presents a detailed description of the thermochemical non-equilibrium dissociation of diatomic molecules, and applies this theory to the case of $\rm H_2$ dissociation. The master equations are used to derive corresponding…

This work presents a detailed investigation of the energy transfer and dissociation mechanisms in $\text{N}_2(\text{X}^1\Sigma_g^+)$+$\text{O}({}^3\text{P})$ and $\text{NO}(\text{X}^2\Pi)$+$\text{N}({}^4\text{S})$ systems using…

We study the steady state of a three-level system in contact with a non-equilibrium environment, which is composed of two independent heat baths at different temperatures. We derive a master equation to describe the non-equilibrium process…

The accurate characterisation of energy exchanges between nanoscale quantum systems and their environments is of paramount importance for quantum technologies, and central to quantum thermodynamics. Here, we show that, in order to…

The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitative level, the formation probability, stabilization, energy…

For increasingly rarefied flowfields, the Navier-Stokes (NS) equations lose accuracy partially due to the single temperature approximation. To overcome this barrier, a continuum multi-temperature model based on the Bhatnagar-Gross-Krook…

A quantum system interacting with a dilute gas experiences irreversible dynamics. The corresponding master equation can be derived within two different approaches: The fully quantum description in the low-density limit and the semiclassical…

This work presents a vibrational and electronic state-to-state model for nitrogen plasma implemented within a multi-physics modular computational framework to study non-equilibrium effects in inductively coupled plasma (ICP) discharges.…

We present a quantum mechanical study of the diatomic hydrogen $H(^{2}S)$ and oxygen $O(^{3}P)$ collision and energy transfer for its four molecular symmetry $(X^{2}\Pi, ^{2}\Sigma^{-}, ^{4}\Pi, ^{4}\Sigma^{-})$, which is important for the…

Nonequilibrium steady state of isothermal biochemical cycle kinetics has been extensively studied, but much less investigated under non-isothermal conditions. However, once the heat exchange between subsystems is rather slow, the isothermal…

Master equation could be applied to model various kinds of biochemical systems. A general theory for its time-dependent nonequilibrium thermodynamics is rigorously derived. We not only introduce a concept of general internal energy, but…

We present here a brief overview of our work in developing a convolutionless quantum master equation approach suitable for mesoscopic sized systems. Our final equation can be used in the regimes where the golden rule approach is not…

The dynamics for the NO($X^2 \Pi$) + N($^4$S) $\leftrightarrow$ N$_{2}(X^{1}\Sigma_{g}^{+}$) + O($^{3}$P) reaction was followed in the $^3$A' electronic state using state-to-state (STS) and Arrhenius-based rates from two different…

This article introduces, and reviews recent work using, a simple optimisation technique for analysing the nonlinear stability of a state in a dynamical system. The technique can be used to identify the most efficient way to disturb a system…

This work is devoted to the consistent modeling of a three-phase mixture of a gas, a liquid and its vapor. Since the gas and the vapor are mis-cible, the mixture is subjected to a non-symmetric constraint on the volume. Adopting the Gibbs…

A Sturmian theory of three-body recombination is presented which provides a unified treatment of bound states, quasi-bound states, and continuum states. The Sturmian representation provides a numerical quadrature of the two-body continuum…

A procedure is introduced which allows to represent the dynamics of a non-equilibrium system violating detailed balance by its steady state loop fluxes. It is shown that detailed balance is restored in this representation, such that the…

A system of two coupled oscillators, each of them coupled to an independent reservoir, is analysed. The analytical solution of the non-rotating wave master equation is obtained in the high-temperature and weak coupling limits. No thermal…

The dynamics of a central spin-1/2 in presence of a local magnetic field and a bath of N spin-1/2 particles is studied in the thermodynamic limit. The interaction between the spins is Heisenberg XY type and the bath is considered to be a…