一个第一原则的热力学模型,用于与硫蒸气平衡的Ba-Zr-S系统

The free energy change for a reaction that occurs under the standard conditions of 1 bar pressure and at 298 K is called the standard free energy change. Since free energy is a state function, its value depends only on the conditions of the initial and final states of the system. A convenient and common approach to the calculation of free energy changes for physical and chemical reactions is by use of widely available compilations of standard state thermodynamic data. One method involves the...

A pure, perfectly crystalline solid possessing no kinetic energy (that is, at a temperature of absolute zero, 0 K) may be described by a single microstate, as its purity, perfect crystallinity,and complete lack of motion means there is but one possible location for each identical atom or molecule comprising the crystal (W = 1). According to the Boltzmann equation, the entropy of this system is zero.

Experimentally, if object A is in equilibrium with object B, and object B is in equilibrium with object C, then object A is in equilibrium with object C. That statement of transitivity is called the "zeroth law of thermodynamics." For example, a cold metal block and a hot metal block are both placed on a metal plate at room temperature. Eventually, the cold block and the plate will be in thermal equilibrium. In addition, the hot block and the plate will be in thermal equilibrium.

According to Raoult’s law, the partial vapor pressure of a solvent in a solution is equal or identical to the vapor pressure of the pure solvent multiplied by its mole fraction in the solution. However, Raoult's Law is only valid for ideal solutions. For a solution to be ideal, the solvent-solute interaction must be just as strong as a solvent-solvent or solute-solute interaction. This suggests that both the solute and the solvent would use the same amount of energy to escape to the...

The equilibrium between a liquid and its vapor depends on the temperature of the system; a rise in temperature causes a corresponding rise in the vapor pressure of its liquid. The Clausius-Clapeyron equation gives the quantitative relation between a substance’s vapor pressure (P) and its temperature (T); it predicts the rate at which vapor pressure increases per unit increase in temperature.

The equilibrium vapor pressure of a liquid is the pressure exerted by its gaseous phase when vaporization and condensation are occurring at equal rates:
 
Dissolving a nonvolatile substance in volatile liquid results in a lowering of the liquid’s vapor pressure. This phenomenon can be explained by considering the effect of added solute molecules on the liquid's vaporization and condensation processes. To vaporize, solvent molecules must be present at the surface of the solution....