相关论文: Vibronic State-Specific Modelling of High-Speed Ni…
A heavy-impact vibrational excitation and dissociation model for CO$_2$ is presented. This state-to-state model is based on the Forced Harmonic Oscillator (FHO) theory which is more accurate than current state of the art kinetic models of…
The conditions of thermochemical and radiative non-equilibrium attained in nitrogen shocked flows were quantified using a vibronic state-specific model. This model, being described in a companion paper, was implemented in Euler…
An 11-species thermochemical model for H$_2$/ He mixtures with state-specific kinetics for atomic H is developed and used to simulate 1-D shocks at conditions relevant for ice and gas giant entry flows. To implement this kinetic model, a…
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…
Electron-impact vi->vf vibrational excitations cross sections, involving rovibrationally excited N_{2}(v_{i}, J) and NO(v_{i}, J) molecules (fixed J), are calculated for collisions occurring through the nitrogen resonant electronic state…
A new database of collisional rate coefficients for transitions between the rotational states of H$_2$O collided with H$_2$ background gas is developed. The goal is to expand over the other existing databases in terms of the rotational…
The coupled quantum dynamics of excitonic and vibrational degrees of freedom is investigated for high-dimensional models of the Fenna-Matthews-Olson (FMO) complex. This includes a seven and an eight-site model with 518 and 592 harmonic…
Modeling environments that are not in local thermal equilibrium, such as protoplanetary disks or planetary atmospheres, with molecular spectroscopic data from space telescopes requires knowledge of the rate coefficients of rovibrationally…
In this paper, we present a method to generate state-resolved reaction cross sections in analytical form for rovibrational energy excitation and dissociation of a molecular gas. The method is applied to an ab initio database for the N2-N…
Data for inelastic processes due to hydrogen atom collisions with iron are needed for accurate modelling of the iron spectrum in late-type stars. Excitation and charge transfer in low-energy Fe+H collisions is studied theoretically using a…
The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and experimental investigation leveraging new theoretical and…
We present calculated rate coefficients for ro-vibrational transitions of CO in collisions with H atoms for a gas temperature range of 10 K $\leq T \leq$ 3000 K, based on the recent three-dimensional ab initio H-CO interaction potential of…
A five-dimensional coupled states (5D-CS) approximation is used to compute cross sections and rate coefficients for CO+H2 collisions. The 5D-CS calculations are benchmarked against accurate six-dimensional close-coupling (6D-CC)…
The physics of vibrational kinetics in nitrogen-containing plasma produced by collisions with electrons is studied on the basis of recently derived cross sections and rate coefficients for the resonant vibrational-excitation by…
In the present study, two-different reduced-order models are proposed for $\text{H}_2\left(\text{X}^1\Sigma_g^+\right)$+$\text{H}\left({}^2\text{S}\right)$ system by leveraging first-principle quasi-classical trajectory simulations and…
We discuss the applicability of a unified hyperbolic model for continuum fluid and solid mechanics to modeling non-Newtonian flows and in particular to modeling the stress-driven solid-fluid transformations in flows of viscoplastic fluids,…
Aim: We present an improved database of temperature dependent rate coefficients for rotational state-to-state transitions in H$_{2}$O + H$_{2}$O collisions. The database includes 231 transitions between the lower $para$- and 210 transitions…
A zero-dimensional (volume-averaged) and a pseudo-one-dimensional (plug-flow) model are developed to investigate atmospheric-pressure plasma jet devices operated with He, He/O$_2$, He/N$_2$ and He/N$_2$/O$_2$ mixtures. The models are…
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 mean-field model of the dense nuclear matter equation of state designed for use in computationally demanding hadronic transport simulations. Our approach, based on the relativistic Landau Fermi-liquid theory, allows us to…