Prediction of vapour pressure using descriptors derived from molecular dynamics

The vapor pressure of a fluid is a crucial concept in fluid mechanics, influencing phenomena such as boiling and cavitation. Vapor pressure refers to the pressure exerted by a vapor at a state of thermodynamic equilibrium with its corresponding liquid phase at a specific temperature. It represents the tendency of molecules to escape from the fluid surface into the vapor phase.
When a liquid is placed in a closed container with a small air space, and the space is evacuated, vapor molecules will...

When a liquid vaporizes in a closed container, gas molecules cannot escape. As these gas phase molecules move randomly about, they will occasionally collide with the surface of the condensed phase, and in some cases, these collisions will result in the molecules re-entering the condensed phase. The change from the gas phase to the liquid is called condensation. When the rate of condensation becomes equal to the rate of vaporization, neither the amount of the liquid nor the amount of the vapor...

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. The presence of...

The ideal gas law is based on two simplifying assumptions: first, that there are no intermolecular attractions between gas molecules, and second, that the volume occupied by the molecules themselves is negligible compared with the volume of the container. However, these assumptions don't hold up under all conditions - specifically, at high pressures and low temperatures, as gas tends to deviate from ideal gas behavior.The van der Waals equation is an enhanced version of the ideal gas law,...

The motion of molecules in a gas is random in magnitude and direction for individual molecules, but a gas of many molecules has a predictable distribution of molecular speeds. This predictable distribution of molecular speeds is known as the Maxwell-Boltzmann distribution. The distribution of molecular speeds in liquids is comparable to that of gases but not identical and can help to understand the phenomenon of the boiling and vapor pressure of a liquid. Consider that a molecule requires a...

The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...