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In recent years, diffusion models trained on equilibrium molecular distributions have proven effective for sampling biomolecules. Beyond direct sampling, the score of such a model can also be used to derive the forces that act on molecular…
Using simulations or experiments performed at some set of temperatures to learn about the physics or chemistry at some other arbitrary temperature is a problem of immense practical and theoretical relevance. Here we develop a framework…
The latest molecular data - potential energy curves and Rydberg-valence interactions - characterising the super-excited electronic states of BF are reviewed in order to provide the input for the study of their fragmentation dynamics.…
We demonstrate and characterize a first-principles approach to modeling the mass action dynamics of metabolism. Starting from a basic definition of entropy expressed as a multinomial probability density using Boltzmann probabilities with…
A constitutive model is developed to predict the viscoelastic response of polyimide resins that are used in high temperature applications. This model is based on a thermodynamic framework that uses the notion that the `natural…
Plasmas in which there is a threshold for a dominant reaction to take place (such as recombination or attachment) will have particle distributions that evolve as the reaction progresses. The form of the Boltzmann collision term in such a…
We introduce the model of inelastic hard spheres with random restitution coefficient $\alpha$, in order to account for the fact that, in a vertically shaken granular system interacting elastically with the vibrating boundary, the energy…
Since molecular energy transformations are responsible for chemical reaction rates at the most fundamental level, chemical kinetics should provide some information about molecular energies. This is the premise and objective of this note. We…
The problem of energy conservation in the lattice Boltzmann method is solved. A novel model with energy conservation is derived from Boltzmann's kinetic theory. It is demonstrated that the full thermo-hydrodynamics pertinent to the…
A hybrid mesoscopic multi-particle collision model is used to study diffusion-influenced reaction kinetics. The mesoscopic particle dynamics conserves mass, momentum and energy so that hydrodynamic effects are fully taken into account.…
We develop a mesoscopic lattice Boltzmann model for liquid-vapor phase transition by handling the microscopic molecular interaction. The short-range molecular interaction is incorporated by recovering an equation of state for dense gases,…
Gas-radiation coupling critically influences hypersonic reentry flows, where extreme temperatures induce pronounced non-equilibrium gas and radiative heat transport. Accurate and efficient simulation of radiative gas dynamics is therefore…
The theory of biochemical processes needs simple but realistic models of phenomena underlying microscopic dynamics of proteins. Many experiments performed in the 1980s have demonstrated that within the protein native state, apart from usual…
In this work, the rate law for inhomogeneous concentration distributions has been formulated, by applying spatial integration over the products of species concentrations. Reaction rates for typical reactions have been investigated by…
We present a microscopic approach to quantum dissipation and sketch the derivation of the kinetic equation describing the evolution of a simple quantum system in interaction with a complex quantum system. A typical quantum complex system is…
Chemical equilibrium is fully characterized by thermodynamics, while the rates of chemical reactions can be calculated for ideal solutions by using mass-action equations. The evaluation of the rates of reactions in a non-ideal system is…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
We discuss continuous cascade models and their potential for modelling the energy dissipation in a turbulent flow. Continuous cascade processes, expressed in terms of stochastic integrals with respect to L\'evy bases, are examples of ambit…
We study a nonlinear recombination model from population genetics as a combinatorial version of the Kac-Boltzmann equation from kinetic theory. Following Kac's approach, the nonlinear model is approximated by a mean field linear evolution…
Accurate prediction of electron temperature ($T_{\rm e}$) in non-equilibrium {plasma} flows is critical, yet hampered by inadequate models for electron heating from vibrationally excited states. Prior models often relied on ad-hoc scaling…