Introduction to Computational
Modeling
7.5 ECTS
Ladokcode: 42RI07
The exam is given to: Students in the MSc program Resource Recovery ExamCode:
Date of exam: 2018-03-14 Time: 09:00 – 13:00 Means of assistance: Calculator. Total amount of point on exam: 80 Requirements for grading: 0-34: F
35-39: Fx 40-49: E 50-57: D 58-69: C 70-75: B 76-80: A Additional information:
Next re-exam date: Aug 2018 (re-exam)
The marking period is, for the most part, 15 working days, plus up to 5 working days for administration. Important! Do not forget to write the ExamCode on each paper you hand in.
Good Luck!
Examiner: Phone number:
1 1) [5p] Write down Gibb’s phase rule
a) Define each of the parameters in the rule. (2p)
b) Determine the number of degrees of freedom in equilibrium if we are at the eutectic point in a simple two-component phase diagram. (3p)
2) [4p] Which are the major limitations in the databases when calculating the global equilibrium? (3 examples)
3) [5p] In thermodynamic modelling the results are often presented in a or as a phase diagram. Describe thoroughly what a phase diagram is.
4) [14p] A phase diagram with one component in different phases.
a) What is the name of the upper curve which the arrow is pointing to? (2p) b) What is the name of the dashed line? (2p)
c) What is the composition on the spot marked with a star ( )? (4p)
d) What is the composition in the marked spot on the dashed line (X)? (6p)
T a) Ta Vapor X Vapor+ Liquid Tb Liquid 0 0.25 0.5 0.75 1
2
5) [6p] Mark and name the minima you find in the curve!
6) [7p] When performing molecular simulations you often employ “periodic boundary conditions” (PBC).
a) What do you want to achieve by that? (what property of the system do want to
reproduce? – describe!) (3)
b) Describe how PBC works (4)
7) [14 p] We have talked about two main methods for molecular/atomistic simulations.
a) Name them! (2)
b) Which of them would you use to model phase equilibria? Why? (6)
c) Which of them would you use to model diffusion? Why? (6)
8) [10 p] In molecular simulations one wishes to reproduce macroscopic thermodynamic properties.
a) What property is used to define the temperature in a molecular dynamics
simulation? (1)
b) How is temperature measured? (2)
c) How is the temperature controlled? (3)
d) How do you control pressure? (4)
9) [15 p] To make a molecular/atomistic simulation you normally need to define a potential function.
a) What is that? Describe! (3)
b) Give four examples of terms that can be included and show the functional form
