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In this study, we present and validate a variation of recently-developed physically motivated sub-grid prescriptions for supernova feedback that account for the unresolved energy-conserving phase of the bubble expansion. Our model builds…
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…
The aim of this work is to put forward a statistical mechanics theory of social interaction, generalizing econometric discrete choice models. After showing the formal equivalence linking econometric multinomial logit models to equilibrium…
While sophisticated numerical methods for studying equilibrium states have well advanced, quantitative predictions of kinetic behaviour remain challenging. We introduce a reactant-to-barrier (R2B) machine learning model that rapidly and…
Rapid compression machines (RCMs) have been extensively used to quantify fuel autoignition chemistry and validate chemical kinetic models. Historically, the analyses of experimental and modeling RCM autoignition data have been conducted…
The oxygen self-diffusion coefficient in UO${_2}$ has been recently studied [Cooper et al. Solid State Ionics 282 (2015) 26-30] over a range of pressures (0-10GPa) and temperatures (300-1900K) by combining molecular dynamics calculations…
We present a fully quantum dynamical treatment of a quantum heat engine and its baths based on the Hierarchy of Pure States (HOPS), an exact and general method for open quantum system dynamics. We show how the change of the bath energy and…
The interaction between unsaturated hydrocarbons and N2O has attracted considerable attention in recent years due to their important roles as potential propellants for advanced propulsion systems e.g. NOFBX, key combustion intermediates in…
The 2.45 GHz plasma torch CO$_2\to$ CO + $\frac12$O$_2$ conversion experiment [F A D"Isa et al. Plasma Sources Sci. Technol., vol. 29 (2020) 105009] has been compared with thermo-chemical calculations. The 1.5D model of the…
A database of kinetic processes for nitrogen shocked flows was built using vibronic-specific state-to-state models. The Forced-Harmonic-Oscillator model (FHO), which is more physically accurate in the high temperature regime than the…
The focus of this work is on developing probabilistic models for user activity in social networks by incorporating the social network influence as perceived by the user. For this, we propose a coupled Hidden Markov Model, where each user's…
Understanding and prediction of the chemical reactions are fundamental demanding in the study of many complex chemical systems. Reactive molecular dynamics (MD) simulation has been widely used for this purpose as it can offer atomic details…
We report new computational and experimental evidence of an efficient and astrochemically relevant formation route to formaldehyde (H$_2$CO). This simplest carbonylic compound is central to the formation of complex organics in cold…
The liquidus temperature is an important parameter in understanding the crystalline behavior of materials and in the operation of blast furnaces. Its modeling can be carried out by linear and nonlinear methods through data, considering the…
Estimating rate coefficients from complex chemical reactions is essential for advancing detailed chemistry. However, the stiffness inherent in real-world atmospheric chemistry systems poses severe challenges, leading to training instability…
Rate constants for the N + C2 reaction have been measured in a continuous supersonic flow reactor over the range 57 K to 296 K by the relative rate technique employing the N + OH - H + NO reaction as a reference. Excess concentrations of…
CO2 has attracted considerable attention in the recent years due to its role in the greenhouse effect and environmental management. While its reaction with water has been studied extensively, the same cannot be said for reactivity in…
A combustion chemistry acceleration scheme is developed based on deep operator networks (DeepONets). The scheme is based on the identification of combustion reaction dynamics through a modified DeepOnet architecture such that the solutions…
Critical heat flux is a key quantity in boiling system modeling due to its impact on heat transfer and component temperature and performance. This study investigates the development and validation of an uncertainty-aware hybrid modeling…
Supercritical CO2 (scCO2) plays a crucial role as a solvent in separation processes, advanced power cycles, and materials processing. Nonetheless, the atomistic comprehension of how the dense scCO2 matrix influences the fundamental reaction…