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A multi-relaxation-time discrete Boltzmann model (DBM) with split collision is proposed for both subsonic and supersonic compressible reacting flows, where chemical reactions take place among various components. The physical model is based…
Akin to the traditional quasi-classical trajectory method for investigating the dynamics on a single adiabatic potential energy surface for an elementary chemical reaction, we carry out the dynamics on a 2-state ab initio potential energy…
We explain the application of a recently developed analytic continuation method to extract the electromagnetic transition form factors for the nucleon resonances ($N^*$) within a dynamical coupled-channel model of meson-baryon…
Motivated by a proposed olfactory mechanism based on a vibrationally-activated molecular switch, we study electron transport within a donor-acceptor pair that is coupled to a vibrational mode and embedded in a surrounding environment. We…
The thermal conductivity of B-form double-stranded DNA (dsDNA) of the Drew-Dickerson sequence d(CGCGAATTCGCG) is computed using classical Molecular Dynamics (MD) simulations. In contrast to previous studies, which focus on a simplified 1D…
Recent technical advances in dealing with finite-size errors make quantum Monte Carlo methods quite appealing for treating extended systems in electronic structure calculations, especially when commonly-used density functional theory (DFT)…
In this study, a radial analytical model for methane hydrate dissociation upon thermal stimulation in porous media considering the effect of wellbore structure has been developed. The analytical approach is based on a similarity solution…
We present the first experimental determination of room-temperature N2 pressure broadening, speed dependent broadening, and pressure shift coefficients of the three lowest rotational lines of HCN. The experimental results served to assess…
We present a detailed theoretical analysis of a non-thermal escape of molecular hydrogen from Mars induced by collisions with hot atomic oxygen from martian corona. To accurately describe the energy transfer in O + H$_2(v,j)$ collisions, we…
In the fractional nonrelativistic potential model, the decomposition of heavy quarkonium in a hot magnetized medium is investigated. The analytical solution of the fractional radial Schrodinger equation for the hot-magnetized interaction…
We present the results of Monte-Carlo simulations of the charge carrier transport in a disordered molecular system containing spatial and energetic disorders using the dipolar glass model. Model parameters of the material were chosen to fit…
We theoretically investigate the energy relaxation rate of magnons and phonons near the resonance points to clarify the underlying mechanism of heat transport in ferromagnetic materials. We find that the simple two-temperature model is…
To probe both the Hydrodynamic Non-Equilibrium (HNE) and Thermodynamic Non-Equilibrium (TNE) in the combustion process, a two-dimensional Multiple-Relaxation-Time (MRT) version of Lattice Boltzmann Kinetic Model(LBKM) for combustion…
The computationally efficient classical MARTINI model is extended to simulate heat transfer simulations of water. The current MARTINI model, variations of it and other coarse grain water models focus on reproducing the thermodynamic…
The Brownian motion of a single particle is a paradigmatic model of the nonequilibrium dynamics of dissipative systems. In the system-plus-reservoir approach, one can derive the particle's equations of motion from the reversible dynamics of…
Recently reported measurements of specific heat on the compound Mn-formate di-Urea (Mn-f-2U) by Takeda et al. [Phys. Rev. B 63, 024425 (2001)] are considered. As a model to describe the overall thermodynamic behavior of such compound, the…
A numerical model is constructed for modelling macroscale damping effects induced by the first order martensite phase transformations in a shape memory alloy rod. The model is constructed on the basis of the modified Landau-Ginzburg theory…
Generation of photocurrents in semiconducting materials requires dissociation of excitons into free charge carriers. While thermal agitation is sufficient to induce dissociation in most bulk materials, an additional push is required to…
We present a study of the nucleation mechanism that allows the decay of the metastable phase (trans-cisoid) to the stable phase (cis-transoid) in quasi one-dimensional non-degenerate polymers within the continuum electron-phonon model. The…
We formulate a microscopic theory of the decay of a compound nucleus through fission which generalizes earlier microscopic approaches of fission dynamics performed in the framework of the adiabatic hypothesis. It is based on the constrained…