Matlab Lennard Jones potential

조회 수: 6 (최근 30일)
Diederik Portheine
Diederik Portheine 2016년 6월 21일
댓글: Noé Diffels 2021년 5월 20일
Can someone help me with my matlab problem. I need to do 6 tasks and i could only do task 1.
Could someone please help me.
Task 2
(a) Model the motion of two hydrogen atoms in the mutual LJ-potential as given by Eq. 1 using the previously fitted values for and σ. Calculate the force from the potential and solve the equation of motion using the MATLAB ode45 solver with 500 points equidistantly spaced in the interval t ∈ [0, 1 · 10−14] seconds (look in project 6 for more details on how to do this). Perform the same analysis for the harmonic oscillator approximation close to the equilibrium. Plot the position of the atom in the LJ and harmonic oscillator in a first subplot and its velocity in a second subplot.
(b) Calculate the speed from the simulated motion x(t) for both the LJ and harmonic potential using a numerical differentiation of the position x(t) based on the two-point center difference approximation. Use vectorized code for calculating the velocity. Compare your results to the velocity you get from the ode45 solver by plotting that solution in the same subplot.
(c) Calculate a numerical approximation of the second order derivative f 00(x) based on the application of the forward difference. Determine for both the LJ and the harmonic potential the acceleration from the position x(t) using this second order derivative. Use vectorized code for calculating the acceleration and make sure that the units are correct. Plot the acceleration for the LJ potential and the harmonic oscillator approximation in a third subplot.
(d) Vary the initial starting position of the particle. Start close to equilibrium position and gradually move away. Explain the different behavior of the particle in both the LJ and harmonic potential.
  댓글 수: 3
Steven Lord
Steven Lord 2016년 6월 21일
Show what you've tried and ask a specific question about where you've encountered difficulty and someone may offer some suggestions.
Noé Diffels
Noé Diffels 2021년 5월 20일
Have you ever finished this project ? :D

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