Why is my SPC water model calculating a significantly higher energy value?

  • Thread starter Thread starter edie21
  • Start date Start date
  • Tags Tags
    Model Water
edie21
Messages
1
Reaction score
0
Hello, I wrote program Monte-Carlo to calculate potential energy of SPC water molecule. But I've got a problem with energy. In all the publications reported value of the energy is 45-48 kJ/mol. However, my program calculate the value of energy significantly higher (50000 KJ/mol). I don't include relative permittivity (epsr=1). I don't know where is the mistake (my model -soft sphere sphere with three charges immersed in the sphere, or my program is wrong). I include file with program written in pascal (object Delphi)
 

Attachments

Physics news on Phys.org
Did you check your units ?
Try to calculate the pot. energy without charges and see what you get.
 
The other thing you can try is to fix the distance between both hydrogen atoms.
 

Thread 'Stability of persistent currents in superconductors regardless of temperature'

From the BCS theory of superconductivity is well known that the superfluid density smoothly decreases with increasing temperature. Annihilated superfluid carriers become normal and lose their momenta on lattice atoms. So if we induce a persistent supercurrent in a ring below Tc and after that slowly increase the temperature, we must observe a decrease in the actual supercurrent, because the density of electron pairs and total supercurrent momentum decrease. However, this supercurrent...
View full post »

Thread 'Instantaneous dipole moment and orbitals'

Hi. I have got question as in title. How can idea of instantaneous dipole moment for atoms like, for example hydrogen be consistent with idea of orbitals? At my level of knowledge London dispersion forces are derived taking into account Bohr model of atom. But we know today that this model is not correct. If it would be correct I understand that at each time electron is at some point at radius at some angle and there is dipole moment at this time from nucleus to electron at orbit. But how...
View full post »

Similar threads

Calculation of the change in internal energy of water
Replies
19
Views
4K
Calculating time to reduce alcohol in wine using heating method
3
Replies
131
Views
8K
Chemistry Understanding Bonding Energy in Water for Electrolysis Calculations
Replies
4
Views
3K
How Is Standard Gibbs Free Energy Calculated for Water Vapor Formation?
Replies
9
Views
3K
I Progress In Calculating The HLbL Contribution To Muon g-2
Replies
0
Views
2K
A Ground state energy of cube-like potential wells
Replies
3
Views
2K
Admissions Exploring the Universe: Pursuing a PhD in High Energy Physics
Replies
8
Views
3K
A Higgs inflation and quadratic gravity
Replies
1
Views
3K
I Is there new LHC data on coupling constant running?
Replies
1
Views
3K
How can I calculate heat loss in a hot water pipe system?
Replies
1
Views
4K

Hot Threads

Recent Insights

Back
Top