Show that the Lennard-Jones potential reaches its minimum value at r=r0, and that its value at this minimum is -u0. At what value of rdoes the potential equal zero?

Short Answer

Expert verified

At, r=r0216the value of Lennard-Jones potential become 0.

Step by step solution

01

Step 1. Given information

Lennard- Jones potential=

u(r)=u0r0r12-2r0r6

02

Step 2. Differentiating both sides with respect to r

We get,

dudr=u0r012×-121r13-2r06×-61r7

=u0-12r012r13+12r06r7

For extreme points,

dudr=0

u0-12r012r13+12r06r7=0

12r06u0r13r6-r06=0

r6-r06=0

r=r0

Thus the Lennard-Jones potential has extremum point at r=r0

03

Step 3. To check that the potential at r=r0 is maximum or minimum take double derivative

We get,

d2udr2=u0-12×-13r012r14+12×-7r06r8

=12u013r012r14-7r06r8

d2udr2r=s0=12u013r012r014-7r06r08

=12u013r02-7r02

=12u0r02[6]

=72u0r02>0

d2udr2r=r0>0

So the Lennard- Jones potential has minimum value at r'=r0

u(r)r=r0=u0r0r12-2r0r6r=r0

=u0r0r12-2r0r6

=u0[1-2]

u(r)r=r0=-u0

04

Step 4. If the potential becomes 0.

u(r)=0

u0r0*r12-2r0r6=0

u0r12r012-2r06r6=0

r012-2r06r6=0

r6=r0122r06=r062

r6=r0122r06

r=1216r0

Thus the Lennard-Jones potential becomes zero atr=1216r0

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Most popular questions from this chapter

Use a computer to plot s¯ as a function of kT/ε, as predicted by mean field theory, for a two-dimensional Ising model (with a square lattice).

Consider a gas of "hard spheres," which do not interact at all unless their separation distance is less than r0, in which case their interaction energy is infinite. Sketch the Mayer f-function for this gas, and compute the second virial coefficient. Discuss the result briefly.

Implement the ising program on your favourite computer, using your favourite programming language. Run it for various lattice sizes and temperatures and observe the results. In particular:

(a) Run the program with a 20 x 20 lattice at T = 10, 5, 4, 3, and 2.5, for at least 100 iterations per dipole per run. At each temperature make a rough estimate of the size of the largest clusters.

(b) Repeat part (a) for a 40 x 40 lattice. Are the cluster sizes any different? Explain. (c) Run the program with a 20 x 20 lattice at T = 2, 1.5, and 1. Estimate the average magnetisation (as a percentage of total saturation) at each of these temperatures. Disregard runs in which the system gets stuck in a metastable state with two domains.

(d) Run the program with a 10x 10 lattice at T = 2.5. Watch it run for 100,000 iterations or so. Describe and explain the behaviour.

(e) Use successively larger lattices to estimate the typical cluster size at temperatures from 2.5 down to 2.27 (the critical temperature). The closer you are to the critical temperature, the larger a lattice you'll need and the longer the program will have to run. Quit when you realise that there are better ways to spend your time. Is it plausible that the cluster size goes to infinity as the temperature approaches the critical temperature?

In this section I've formulated the cluster expansion for a gas with a fixed number of particles, using the "canonical" formalism of Chapter 6. A somewhat cleaner approach, however, is to use the "grand canonical" formalism introduced in Section 7.1, in which we allow the system to exchange particles with a much larger reservoir.

(a) Write down a formula for the grand partition function (Z) of a weakly interacting gas in thermal and diffusive equilibrium with a reservoir at fixed T andµ. Express Z as a sum over all possible particle numbers N, with each term involving the ordinary partition function Z(N).

(b) Use equations 8.6 and 8.20 to express Z(N) as a sum of diagrams, then carry out the sum over N, diagram by diagram. Express the result as a sum of similar diagrams, but with a new rule 1 that associates the expression (>./vQ) J d3ri with each dot, where >. = e13µ,. Now, with the awkward factors of N(N - 1) · · · taken care of, you should find that the sum of all diagrams organizes itself into exponential form, resulting in the formula

Note that the exponent contains all connected diagrams, including those that can be disconnected by removal of a single line.

(c) Using the properties of the grand partition function (see Problem 7.7), find diagrammatic expressions for the average number of particles and the pressure of this gas.

(d) Keeping only the first diagram in each sum, express N(µ) and P(µ) in terms of an integral of the Mayer /-function. Eliminate µ to obtain the same result for the pressure (and the second virial coefficient) as derived in the text.

(e) Repeat part (d) keeping the three-dot diagrams as well, to obtain an expression for the third virial coefficient in terms of an integral of /-functions. You should find that the A-shaped diagram cancels, leaving only the triangle diagram to contribute to C(T).

In Problem 8.15 you manually computed the energy of a particular state of a 4 x 4 square lattice. Repeat that computation, but this time apply periodic boundary conditions.

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