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Free-energy perturbation (FEP) is a method based on statistical mechanics that is used in computational chemistry for computing free-energy differences from molecular dynamics or Metropolis Monte Carlo simulations. The FEP method was introduced by Robert W. Zwanzig in 1954. [1]
In more detail (in the ZND model) in the frame of the leading shock of the detonation wave, gases enter at supersonic velocity and are compressed through the shock to a high-density, subsonic flow. This sudden change in pressure initiates the chemical (or sometimes, as in steam explosions, physical) energy release. The energy release re ...
Free energy relationships establish the extent at which bond formation and breakage happen in the transition state of a reaction, and in combination with kinetic isotope experiments a reaction mechanism can be determined. Free energy relationships are often used to calculate equilibrium constants since they are experimentally difficult to ...
In physical chemistry, the Arrhenius equation is a formula for the temperature dependence of reaction rates.The equation was proposed by Svante Arrhenius in 1889, based on the work of Dutch chemist Jacobus Henricus van 't Hoff who had noted in 1884 that the Van 't Hoff equation for the temperature dependence of equilibrium constants suggests such a formula for the rates of both forward and ...
The period T is the time taken to complete one cycle of an oscillation or rotation. The frequency and the period are related by the equation [4] =. The term temporal frequency is used to emphasise that the frequency is characterised by the number of occurrences of a repeating event per unit time.
In thermodynamics, the phase rule is a general principle governing multi-component, multi-phase systems in thermodynamic equilibrium.For a system without chemical reactions, it relates the number of freely varying intensive properties (F) to the number of components (C), the number of phases (P), and number of ways of performing work on the system (N): [1] [2] [3]: 123–125
Analogous to Hess's law which deal with the summation of enthalpy (ΔH) values, Bordwell thermodynamic cycles deal with the summation of Gibbs free energy (ΔG) values. Free energies used in these systems are most often determined from equilibriums and redox potentials, both of which correlate with free energy. This is with the caveat that ...
F is the Helmholtz free energy (sometimes also called A, particularly in the field of chemistry) (SI: joules, CGS: ergs), U is the internal energy of the system (SI: joules, CGS: ergs), T is the absolute temperature of the surroundings, modelled as a heat bath, S is the entropy of the system (SI: joules per kelvin, CGS: ergs per kelvin).