Boltzmann constant canonical equilibrium

The MC technique is a stochastic simulation method designed to generate a long sequence, or Markov chain of configurations that asymptotically sample the probability density of an equilibrium ensemble of statistical mechanics [105, 116]. For example, a MC simulation in the canonical (NVT) ensemble, carried out under the macroscopic constraints of a prescribed number of molecules N, total volume V and temperature T, samples configurations rp with probability proportional to, with, k being the Boltzmann constant and T the... 

In the past few years, development of new theories have led to completely new ways of determining free energy changes. Traditionally, the difference in the free energy of two equilibrium state is (AFi 2) and the free energy change of a process can be obtained directly from the statistical mechanical definition of the free energy, F, in terms of the partition function. For the canonical ensemble F = —k T In J = —ksTln Z, where ka is Boltzmann s constant, //(F) is the phase... 

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