Lennard-Jones Potential - distance of closest approach

In summary, the conversation discusses a solution to finding the distance of closest approach for two atoms in a Lennard-Jones potential. The energy and velocity of the atoms are conserved, and at the distance of closest approach, the equation T0 = A/r12 - B/r6 is used to find the solutions. The question is raised about the physical interpretation of the solutions, with one being negative and potentially indicating a "virtual" turning point or tunnelling. However, it is noted that this solution cannot be real for an even power of a number.
  • #1
xn_
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Here's my solution to the problem of finding the distance of closest approach for two atoms approaching each other in a Lennard-Jones potential, starting with velocities (+/-) v_0:

They start with energy T0 = (1/2)m(2v02) which is conserved. Thus,
E = T + V = (1/2)m(2v2) + A/r12 - B/r6 = T0. At the distance of closest approach, v=0 and we have:
T0 = A/rt12 - B/rt6. If we let x = rt6 and rearrange:
T0x2 + Bx - A = 0
which has the solutions
x = (1/2T0)(-B +/- sqrt(B2 + 4AT_0)

My question is - what, physically, do each of these roots correspond to? They're both real, but of opposite sign - is the negative one a kind of 'virtual' turning point for the atoms passing through each other (tunnelling?) and coming out the other side?
 
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  • #2
The solutions are not all real. You have defined ##x=r_t^6##. Note that the solution ##x=\frac{1}2{T_0}(-B-\sqrt{B^2+4AT_0})## is negative assuming of course that A and B are positive. That cannot be for an even power of a number.
 
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Related to Lennard-Jones Potential - distance of closest approach

1. What is the Lennard-Jones potential?

The Lennard-Jones potential is a mathematical model used to describe the interaction between two neutral atoms or molecules. It takes into account both the attractive and repulsive forces between particles, and is often used to study the behavior of particles in a gas or liquid.

2. What is the distance of closest approach in the Lennard-Jones potential?

The distance of closest approach is the point at which the potential energy between two particles is at its minimum. At this distance, the attractive and repulsive forces are balanced, resulting in a stable equilibrium point.

3. How is the distance of closest approach determined in the Lennard-Jones potential?

The distance of closest approach is determined by solving the Lennard-Jones potential equation for the minimum value. This can be done analytically or numerically using computer simulations.

4. What are the factors that affect the distance of closest approach in the Lennard-Jones potential?

The distance of closest approach is affected by the strength of the attractive and repulsive forces between particles, as well as the size and mass of the particles. Additionally, temperature and pressure can also influence the distance of closest approach in certain scenarios.

5. How is the Lennard-Jones potential used in scientific research?

The Lennard-Jones potential is commonly used in molecular dynamics simulations to study the behavior of particles in a gas or liquid. It is also used in theoretical studies of intermolecular interactions and in the development of new materials and technologies.

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