Finding Van der Waals Distances for C-C Spatial Interactions

Click For Summary
SUMMARY

The discussion focuses on determining van der Waals distances for carbon-carbon (C-C) spatial interactions and whether these interactions significantly contribute to total energy calculations. Participants suggest using a Lennard-Jones potential for accurate estimations, noting that C-C interactions typically exhibit van der Waals strengths in the range of tens of meV/atom at separations of 30 to 50 nm. A rule of thumb proposed is to consider half the bond length of the species involved as a close approximation for van der Waals distances.

PREREQUISITES
  • Understanding of van der Waals forces
  • Familiarity with Lennard-Jones potential
  • Knowledge of molecular interactions and energy contributions
  • Basic concepts of bond lengths in molecular structures
NEXT STEPS
  • Research the application of Lennard-Jones potential in molecular simulations
  • Study van der Waals distance tables for various molecular species
  • Explore methods for calculating interaction energies in molecular systems
  • Investigate the significance of C-C interactions in different chemical contexts
USEFUL FOR

Chemists, molecular biologists, and computational scientists interested in understanding molecular interactions and energy calculations in carbon-based systems.

greisen
Messages
75
Reaction score
0
Hi,

I am looking for table or something that gives a tumb of rule for van der Waals distances - I have some C C spatial interactions which I would like to determine if their interaction contributes to the total energy or should I calculate it with a Lennard-Jones potential to get an estimation?

Any advise appreciated.
Best Regards
 
Physics news on Phys.org
I would assume that one half of the bond length of the species of interest would be a close approximation.
 
greisen said:
Hi,

I am looking for table or something that gives a tumb of rule for van der Waals distances - I have some C C spatial interactions which I would like to determine if their interaction contributes to the total energy or should I calculate it with a Lennard-Jones potential to get an estimation?

Any advise appreciated.
Best Regards
Can you give us a fuller description of the problem? C~C interactions have typical vdW strengths (10s of meV/atom) at separations of 30 to 50 nm.
 

Similar threads

About Van Der Waals interactions
  • · Replies 2 ·
Replies
2
Views
2K
Graduate I'm trying to follow the proof given in Box 5.3 of MCP (Thorne/Blandford)
  • · Replies 4 ·
Replies
4
Views
3K
P-Chem: Van der Waals Equation data
  • · Replies 2 ·
Replies
2
Views
2K
Chemistry Intermolecular Bonding of CH4: Van der Waals
  • · Replies 5 ·
Replies
5
Views
3K
Calculate the molar volume using the van der Waals equation.
  • · Replies 1 ·
Replies
1
Views
29K
Ibach Luth - Solid State 1.11 (QM model for Van der Waals' equation )
  • · Replies 1 ·
Replies
1
Views
2K
Solve Van der Waals Gas Homework: a) & b)
  • · Replies 6 ·
Replies
6
Views
4K
Equilibrium volume of two differential van der Waal gases
  • · Replies 7 ·
Replies
7
Views
3K
Graduate Van der Waals Interaction
  • · Replies 1 ·
Replies
1
Views
2K
Calculate the pressure using the Van der Waal equation on reduced variables
  • · Replies 6 ·
Replies
6
Views
2K