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The FEP method was introduced by Robert W. Zwanzig in 1954. [1] According to the free-energy perturbation method, the free-energy difference for going from state A to state B is obtained from the following equation, known as the Zwanzig equation :
The elements of an arithmetico-geometric sequence () are the products of the elements of an arithmetic progression (in blue) with initial value and common difference , = + (), with the corresponding elements of a geometric progression (in green) with initial value and common ratio , =, so that [4]
Perturbation theory develops an expression for the desired solution in terms of a formal power series known as a perturbation series in some "small" parameter, that quantifies the deviation from the exactly solvable problem. The leading term in this power series is the solution of the exactly solvable problem, while further terms describe the ...
Here, a A (1-x) B x is the lattice parameter of the solid solution, a A and a B are the lattice parameters of the pure constituents, and x is the molar fraction of B in the solid solution. Vegard's law is seldom perfectly obeyed; often deviations from the linear behavior are observed. A detailed study of such deviations was conducted by King. [3]
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The Van 't Hoff equation relates the change in the equilibrium constant, K eq, of a chemical reaction to the change in temperature, T, given the standard enthalpy change, Δ r H ⊖, for the process.
Ordinary differential equations occur in many scientific disciplines, including physics, chemistry, biology, and economics. [1] In addition, some methods in numerical partial differential equations convert the partial differential equation into an ordinary differential equation, which must then be solved.
The definition of the Gibbs function is = + where H is the enthalpy defined by: = +. Taking differentials of each definition to find dH and dG, then using the fundamental thermodynamic relation (always true for reversible or irreversible processes): = where S is the entropy, V is volume, (minus sign due to reversibility, in which dU = 0: work other than pressure-volume may be done and is equal ...