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Chemistry 838 Assignment: Yc XX
Chemistry 838 Assignment: Yc XX
Chemistry 838 Assignment: Yc XX
) is provided the
Question 3. n-heptane has a large number of degrees of freedom that correspond to rotations
about C-C bonds. This molecule is shown below, with rotatable bonds of interest to this question
labeled 1 through 4.
CH3
2
3
4
CH2 1 CH2
CH2
CH2
CH2
CH3
The energy of the system as a can be described, in kJ/mol, in terms of these torsions as:
where i is the torsion angle of bond i in radians, and is defined by the relative locations of the
carbon atoms defining the torsion angle. For example, 1 = 0 when the carbon atoms in the
leftmost methyl group and central methylene group are eclipsed when looking down bond 1.
The energy function described above will have several local minima and one global minimum.
With this in mind:
a. Use the energy function above to determine the set of torsions at which the system is at the
global minimum. You dont need a code for this, just look at how the energy varies for each
torsion and you can figure it out.
b. Write an optimization code for this system that uses the Newton-Raphson method. Use this
code, and at least four properly selected points on the energy surface, to show how the NewtonRaphson method will lead you to the nearest local minimum. To illustrate this effect, provide the
values of the torsions that you used at the start of the optimization, the set of torsions reached
when the optimization was complete, and the energy of the optimized structure.
c. Write a simulated annealing code to locate minima for this system using the energy function
above. Accept all steps that take the current structure to a lower energy structure. Accept steps
that take the current structure to a higher energy structure using a Maxwell-Boltzmann factor:
Enew
E
P = exp current
RT
where R is the ideal gas constant in SI units, and T is the temperature in Kelvin. Run a series of
simulations using T = 1, 10, 100, and 1000 K, with all simulations starting from some common
point on the energy surface that does not correspond to the energy well containing the global
minimum.
a. Report how many steps it took in each simulation for the system to reach the global minimum.
Does the relationship between the number of steps and the temperature make sense to you and
why?
b. Explore whether the system moves away from the global minimum once it is located. Report
how many steps it takes for the system to reach a new minimum on the energy surface after it
first reaches the global minimum. Does the relationship between the number of steps and the
temperature make sense to you and why?
c. Modify your annealing code to start with a temperature of 1000 K and decrease it to lower
temperatures over time. Explore and report how changing the temperature affects the speed with
which the global minimum is located and the speed with which the system moves away from the
global minimum to other minima.