相关论文: Nonadiabaticity under compression in metastable ca…
Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…
The interaction between electronic and vibrational degrees of freedom is an important mechanism in nonequilibrium charge transport through molecular nanojunctions. While adiabatic polaron-type coupling has been studied in great detail, new…
Hypervolatile species such as carbon monoxide (CO) and molecular nitrogen (N2) have been detected in comets, and could be used to constrain comet formation temperature conditions if their presence is due to freeze-out and/or entrapment.…
Thermochemical characteristics of Nd1+xBa2-xCu3Oy solid solutions were studied by solution calorimetry. Dependences of formation enthalpies from Nd content were constructed. It was established that decomposition of solid solution on the…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
The long-timescale behavior of adsorbed carbon monoxide on the surface of amorphous water ice is studied under dense cloud conditions by means of off-lattice, on-the-fly, kinetic Monte Carlo simula- tions. It is found that the CO mobility…
The separation of carbon dioxide CO$_2$ from nitrogen gas (N$_2$), the main component of flue gas, has become an emerging action to mitigate climate change. Feasible and efficient approaches to exploring the separation properties of…
Solid O2 has been proposed as a possible reservoir for oxygen in dense clouds through freeze-out processes. The aim of this work is to characterize quantitatively the physical processes that are involved in the desorption kinetics of CO-O2…
We construct a fast, transferable, general purpose, machine-learning interatomic potential suitable for large-scale simulations of $N_2$. The potential is trained only on high quality quantum chemical molecule-molecule interactions, no…
We reported an imaging study of the dissociation dynamics of temporary negative ion N2O- formed in the low-energy electron attachment, e- + N2O -> N2O- -> N2 + O-. With the help of ab initio molecular dynamics calculations, the evolution of…
Observations have revealed that the elemental abundances of carbon and oxygen in the warm molecular layers of some protoplanetary disks are depleted compared to those is the interstellar medium by a factor of ~10-100. Meanwhile, little is…
We present the first experiments of dissolution-driven convection of carbon dioxide (CO$_2$) in a confined brine-saturated porous medium at high pressures. We designed a novel Hele-Shaw cell that allows for both visual and quantitative…
We investigate the nonadiabatic dynamics of a driven spin-orbit-coupled Bose-Einstein condensate in both weak and strong driven force. It is shown that the standard Landau-Zener (LZ) tunneling fails in the regime of weak driven force and/or…
The study of interfacial fluxes under evaporative or condensation processes are ubiquitous in thermal systems, propulsion devices, and many other engineering applications. Most continuum scale models fail to capture the true nature of…
The transformation pathway in high-pressure solid nitrogen from N$_2$ molecular state to polymeric cg-N phase was investigated by means of \textit{ab initio} molecular dynamics and metadynamics simulations. In our study, we observed a…
Incorporating nuclear quantum effects into nonadiabatic dynamics remains a significant challenge. Herein we introduce new nonadiabatic dynamics approaches based on the recently developed constrained nuclear-electronic orbital (CNEO) theory.…
Energy transfer during molecular collisions on metal surfaces plays a pivotal role in a host of critical interfacial processes. Despite significant efforts, our understanding of relevant energy transfer mechanisms, even in an…
Quantum molecular dynamic simulations are introduced to study the dynamical, electrical, and optical properties of carbon dioxide under dynamic compressions. The principal Hugoniot derived from the calculated equation of states is…
We provide a framework to solve generic models describing the dissociation of multiple molecular Bose-Einstein condensates in a nonadiabatic regime. The competition between individual chemical reactions can lead to non-trivial dependence on…
Nitrous oxide (N2O) is a potent greenhouse gas emitted during biological wastewater treatment. A pseudo-mechanistic model describing three biological pathways for nitric oxide (NO) and N2O production was calibrated for mixed culture biomass…