相关论文: A Much better replacement of the Michaelis-Menten …
In this paper we further explore and develop the quantum continuum mechanics (CM) of [Tao \emph{et al}, PRL{\bf 103},086401] with the aim of making it simpler to use in practice. Our simplifications relate to the non-interacting part of the…
The quasiparticle (QP) energies, which are minus of the energies required by removing or produced by adding one electron from/to the system, corresponding to the photoemission or inverse photoemission (PE/IPE) spectra, are determined…
Transition state theory was introduced in the 1930s to account for chemical reactions. Central to this theory is the idea of a potential energy surface (PES). It was assumed that such a surface could be constructed using eigensolutions of…
Many-body quantum-mechanical stationary states that have real valued wavefunctions are shown to satisfy a classical conservation of energy equation with a kinetic energy function. The terms in the equation depend on the probability…
We study a system of diffusing point particles in which any triplet of particles reacts and is removed from the system when the relative proximity of the constituent particles satisfies a predefined condition. Proximity-based reaction…
The quest for improved sampling methods to solve statistical mechanics problems of physical and chemical interest proceeds with renewed efforts since the invention of the Metropolis algorithm, in 1953. In particular, the understanding of…
For dynamical systems with a non hyperbolic equilibrium, it is possible to significantly simplify the study of stability by means of the center manifold theory. This theory allows to isolate the complicated asymptotic behavior of the system…
A scarcity of known chemical kinetic parameters leads to the use of many reaction rate estimates, which are not always sufficiently accurate, in the construction of detailed kinetic models. To reduce the reliance on these estimates and…
This work is concerned with kinetic equations with velocity of constant magnitude. We propose a quadrature method of moments based on the Poisson kernel, called Poisson-EQMOM. The derived moment closure systems are well defined for all…
The semiclassical Boltzmann equation is widely used to study transport effects. However, being semiclassical and borrowing heavily from classical mechanics, the formalism calls for verification from the perspective of quantum mechanics.…
This letter examines the consequences of a recently proposed modification of the postulate of equal {\it a priori} probability in quantum statistical mechanics. This modification, called the {\it quantum microcanonical postulate} (QMP),…
Stochastic fluctuations of molecule numbers are ubiquitous in biological systems. Important examples include gene expression and enzymatic processes in living cells. Such systems are typically modelled as chemical reaction networks whose…
Currently, dynamics of a massive macroparticle is given by classical analytical mechanics (CM), while that of a massive micro one is given by quantum mechanics (QM). We propose a mechanics effective for both: We transform, under coordinate…
An approach to correlated dynamics of quantum nuclei and electrons both in dynamical interaction with external environments is presented. This stochastic quantum molecular dynamics rests on a theorem that establishes a one-to-one…
We propose using semiconductor quantum dots for a simulation of chemical reactions as electrons are redistributed among such artificial atoms. We show that it is possible to achieve various reaction regimes and obtain different reaction…
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 kinetics of chemical reactions are determined by the law of mass action, which has been successfully applied to homogeneous, dilute mixtures. At non-dilute conditions, interactions among the components can give rise to coexisting…
The kinetic theory for a fluid of hard spheres which undergo endothermic and/or exothermic reactions with mass transfer is developed. The exact balance equations for concentration, density, velocity and temperature are derived. The Enskog…
This paper establishes the strong consistency and asymptotic normality of the quasi-maximum likelihood estimator (QMLE) for a GARCH process with periodically time-varying parameters. We first give a necessary and sufficient condition for…
The equation of state (EoS) of strongly interacting matter at finite temperature and chemical potentials (baryon, charge, and strangeness) is a crucial input for hydrodynamic simulations of relativistic heavy-ion collisions. We construct a…