Disconnect between Lennard-Jones and Heat of Vaporization

Click For Summary
SUMMARY

The discussion centers on the disconnect between the Lennard-Jones (L-J) potential model and the heat of vaporization of water. Participants highlight that while the L-J model suggests a low energy requirement for water molecules to escape their neighbors (approximately 2 kJ/mole), the actual enthalpy of vaporization is around 40 kJ/mole. This discrepancy raises questions about the role of hydrogen bonding in water, which is not accounted for in the L-J model, and how it affects the evaporation rate of water. The conversation emphasizes the need for a more comprehensive model that includes dipole-dipole interactions to accurately describe water's evaporation dynamics.

PREREQUISITES
  • Understanding of Lennard-Jones potential and its application in molecular simulations.
  • Knowledge of thermodynamic concepts, particularly heat of vaporization.
  • Familiarity with intermolecular forces, especially hydrogen bonding.
  • Basic principles of kinetic molecular theory and phase changes.
NEXT STEPS
  • Investigate the role of hydrogen bonds in water's thermodynamic properties.
  • Explore advanced molecular dynamics simulations that incorporate dipole-dipole interactions.
  • Learn about the limitations of the Lennard-Jones potential in modeling polar molecules.
  • Study the relationship between molecular kinetic energy and phase transition rates in liquids.
USEFUL FOR

Researchers in physical chemistry, molecular biophysics, and anyone studying the thermodynamic properties of water and its phase transitions.

FireBones
Messages
103
Reaction score
0
I'm trying to understanding "Heat of Vaporization" in fundamental terms.

People say that processes like evaporation and boiling are endothermic because chemical bonds are being broken, but for actual cooling to occur there must a loss in translational kinetic energy of the molecules involved. So I'm asking myself "how can the breaking of bonds lead to a decrease in molecular (translational) kinetic energy?"

The obvious answer is that neighboring molecules slow down a molecule as it is escaping a liquid. This means energy is lost by the system as a whole. This does not explain directly how evaporation cools water (since the energy being lost is lost by the escaping molecule, not the molecules left behind), but it at least explains how a closed system can be cooled by evaporation/boiling going on inside it.

One could also argue that the molecules that escape are, on average, the faster moving molecules, so the average kinetic energy of the sample goes down because in the process of phase change it is losing its "hotter" particles.


With these notions in mind, I decided to look at the question of "how much energy is actually lost when a molecule escapes?" In other words, how much does the tugging by nearby molecules slow down an escapee? That is when I got very confused.


I looked at typical water simulation models, and it appears that it is far easier to escape nearby molecules than I had thought. Taking the Lennard-Jones as a rough approximation, the potential well formed by a pair of molecules has a depth of about 650 J/mole. If we mentally put 3 neighbors around the molecule, it would seem that the amount of energy necessary for water molecules to escape their neighbors is only about 2kJ/mole, which is well below the enthalpy of vaporization [40 kJ/mole].


In fact, the average water molecule at any temperature [0C to 100C] has more than enough kinetic energy to escape its neighbors according to the L-J model. Even taking into consideration issues like direction of motion, etc., one would expect an unsettling percentage of molecules (about 25 percent) on the surface of a puddle at room temperature to be moving in the right direction and with sufficient momentum to escape at every nanosecond.

Something is not adding up here.

Could someone explain to me:

A. Why is the depth of the L-J potential such a tiny fraction of the energy of vaporization?

B. Why don't puddles evaporate into dry air practically instantaneously since about a quarter of the molecules on their surface at any given instant are moving fast enough and in the right direction to escape from their L-J potential wells?

Thanks
 
Chemistry news on Phys.org
Nevermind. The L-J potential does not include hydrogen bonds.
 
I think you are correct, it is just that you have calculated the evaporation of helium or a similar noble gas. Water is much more difficult since the interation is dominated by hydrogen bonds. It would be interesting to see if you can get it right if you include the dipole dipole interactions too. The dipole moment of water is probably easy to find.
 

Similar threads

  • · Replies 4 ·
Replies
4
Views
3K
  • · Replies 131 ·
5
Replies
131
Views
10K
  • · Replies 32 ·
2
Replies
32
Views
4K
Replies
1
Views
1K
  • · Replies 2 ·
Replies
2
Views
8K
  • · Replies 5 ·
Replies
5
Views
2K
  • · Replies 10 ·
Replies
10
Views
4K
Replies
1
Views
5K
Replies
2
Views
7K
  • · Replies 13 ·
Replies
13
Views
2K