Related papers: Molecular Energy Relations From Chemical Kinetics
Multiple pendulums are investigated numerically and analytically to clarify the nonuniformity of average kinetic energies of particles. The nonuniformity is attributed to the system having constraints and it is consistent with the…
Stochastic and dynamical processes lie at the heart of all physical, chemical, and biological systems. However, kinetic and thermodynamic properties which characterize these processes have largely been treated separately as they can be…
A link between memory effects in quantum kinetic equations and nonequilibrium correlations associated with the energy conservation is investigated. In order that the energy be conserved by an approximate collision integral, the one-particle…
Comprehensive and predictive simulation of coupled reaction networks has long been a goal of biology and other fields. Currently, metabolic network models that utilize enzyme mass action kinetics have predictive power but are limited in…
In the present paper we introduce a full and closed system of atomic kinetic equations on fractions of atomic energy levels taking into account the effect of the plasma ions electric microfield mixing dynamics. The system of equations that…
Reaction coordinates are widely used throughout chemical physics to model and understand complex chemical transformations. We introduce a definition of the natural reaction coordinate, suitable for condensed phase and biomolecular systems,…
According to the general theory of relativity, kinetic energy contributes to gravitational mass. Surprisingly, the observational evidence for this prediction does not seem to be discussed in the literature. I reanalyze existing experimental…
Nuclear reactions govern major aspects of the chemical evolution od galaxies and stars. Analytic study of the reaction rates and reaction probability integrals is attempted here. Exact expressions for the reaction rates and reaction…
In Molecular Dynamics (MD), the forces applied to atoms derive from potentials which describe the energy of bonds, valence angles, torsion angles, and Lennard-Jones interactions of which molecules are made. These de finitions are classic;…
Molecular dynamics simulations use statistical mechanics at the atomistic scale to enable both the elucidation of fundamental mechanisms and the engineering of matter for desired tasks. The behavior of molecular systems at the microscale is…
In contrast to common opinion, it is shown that equilibrium constants determine the time-dependent behavior of particular ratios of concentrations for any system of reversible first-order reactions. Indeed, some special ratios actually…
In this paper we present a procedure to integrate, up to quadratures, the matching conditions of the energy shaping method. We do that in the context of underactuated Hamiltonian systems defined by simple Hamiltonian functions. For such…
The temperature dependence of the rate of the reaction CH_4+H \to CH_3+H_2 is studied using classical collision theory with a temperature-dependent effective potential derived from a path integral analysis. Analytical expressions are…
We summarize and to discuss briefly the geometrical practice of modeling attitudes so far popular in treating reaction kinetics of solid-state processes. The model equations existing in the literature have been explored to describe the…
We introduce the concept of kinetic equations representing a natural extension of the more conventional notion of a kinetic relation. Algebraic kinetic relations, widely used to model dynamics of dislocations, cracks and phase boundaries,…
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…
According to standard textbooks, the nuclear symmetry energy originates from the {\it kinetic} energy and the {\it interaction} itself. We argue that this view requires certain modifications. We ascribe the physical origin of the {\it…
We investigate the behavior of the kinetic and the exchange energy densities near the nuclear cusp of atomic systems. Considering hydrogenic orbitals, we derive analytical expressions near the nucleus, for single shells, as well as in the…
Most computer simulations of molecular dynamics take place under equilibrium conditions--in a closed, isolated system, or perhaps one held at constant temperature or pressure. Sometimes, extra tensions, shears, or temperature gradients are…
We give an explicit and general description of the energy, linear momentum, angular momentum and boost momentum of a molecule to order $1/c^2$, where it necessary to take account of kinetic contributions made by the electrons and nuclei as…