What is the Form of the Lennard-Jones Potential Between Two Water Molecules?

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SUMMARY

The discussion focuses on deducing the form of the Lennard-Jones potential between two water molecules, specifically using the equation V(r) = 4ε[-(σ/r)6+(σ/r)12]. Key parameters include the molar enthalpy of evaporation of water at 4.1x104 J/mol and a density of 103 kg/m3. The user calculates the atomic diameter using the formula d = [(Mr(X)x10-3)/(pNA)]1/3, leading to two potential values for r based on different interpretations of X, either 2 or 11. The final form of the Lennard-Jones potential is simplified to 5.44x10-20[-(σ/0.72x10-10)6+(σ/0.72x10-10)12].

PREREQUISITES
  • Understanding of Lennard-Jones potential equations
  • Knowledge of molar enthalpy and its implications in molecular interactions
  • Familiarity with Avogadro's constant (NA)
  • Basic principles of molecular density and atomic diameter calculations
NEXT STEPS
  • Explore the derivation of the Lennard-Jones potential in detail
  • Study the implications of molar enthalpy in molecular interactions
  • Learn about the significance of nearest-neighbour interactions in molecular chemistry
  • Investigate the applications of the Lennard-Jones potential in computational chemistry simulations
USEFUL FOR

This discussion is beneficial for chemistry students, molecular physicists, and researchers interested in intermolecular forces and potential energy calculations in molecular systems.

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Homework Statement


Deduce the form of the Lennard-Jones potential between two water molecules.

given/known:
molar enthalpy of evaporation of water is 4.1x104J/mol
density is 103kg/m3
Assume water molecule is surrounded by approximately ten nearest-neighbours.
Take Mr = 18

Homework Equations



from the sources i have:
V(r)=4ε[-(σ/r)6+(σ/r)12]

The Attempt at a Solution



ε is a measure of how strongly the molecules attract each other.
σ is the distance at which the intermolecular potential is zero.
r is the distance of separation between both particles.

its a bit unclear what the question means by "deduce the form" but I am assuming it means find the value r.

to find r i first find the atomic diameter d= [(Mr(X)x10-3)/(pNA)]1/3

where X is number of molecules
Mr = 18
p given at 103kg/m3
NA is avogadros constant.

and X I am unsure if it is 2 (because the question says two molecules) or if its 11 (because of the molecule plus its 10 "neighbours")

if X is 2 i get a diameter of 1.815x10-10
giving a radius of 9.07x10-11

if X is 11 i get d = 3.20x10-10
making r = 1.60x10-10

now to get the "form" i just sub an r into the potential equation??

however, i don't entirely understand the "ten nearst-neighbours" and what its used for.
i also don't use the molar enthalpy.
molar enthalpy isn't mentioned anywhere in my notes but online it says enthlpy is a measure of energy of the system.

some clarification would be much appreciated
thanks
 
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kept at it and found

molecular enthalpy of sublimation Hm.s = 1/2(nNAΔE)
where n is the number of "nearest neighbours"
solving for ΔE i got 1.36x10-20 J which seems appropriate.

and ΔE = ε when r is at equilibrium distance.

so subbing that back into the lennard-jones and simplifying i get

5.44x10-20[-(σ/0.72x10-10)6+(σ/0.72x10-10)12]

is that meant to be "the form of the Lennard-Jones 6-12 potential" that the question says deduce?
 

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