Question

Notify Me Bookmark

(a) The graph shows part of a Potential Energy Surface (PES) for a molecule for a given degree of freedom. (i) Identify points A, B, C, D, and E as local maximum, local minimum, global maximum or global minimum, justifying each assignment. (ii) Given a start point of S, explain what the process of optimisation will do and how it will explore the PES. (iii) Explain briefly with reference to the points on the PES above how molecular dynamics is able to explore more of the PES.

(a) The graph shows part of a Potential Energy Surface (PES) for a molecule for a given degree of freedom. (i) Identify points A, B, C, D, and E as local maximum, local minimum, global maximum or global minimum, justifying each assignment. (ii) Given a start point of S, explain what the process of optimisation will do and how it will explore the PES. (iii) Explain briefly with reference to the points on the PES above how molecular dynamics is able to explore more of the PES.

Image text
(a) The graph shows part of a Potential Energy Surface (PES) for a molecule for a given degree of freedom. (i) Identify points A , B , C , D , and E as local maximum, local minimum, global maximum or global minimum, justifying each assignment. (ii) Given a start point of S , explain what the process of optimisation will do and how it will explore the PES. (iii) Explain briefly with reference to the points on the PES above how molecular dynamics is able to explore more of the PES.

Detailed Answer

0 0

Please enter your email here. You will get email when this question is answered by our tutor.

Doubtrix Logo

Problem is not yet solved!

Click on Notify me to get email when question is answered.

Join Doubtrix with 7-days free trial

  • Icon Correct & Verified Answers
  • Icon No AI-Generated Answers
  • Icon Video Solution for Difficult Questions
  • Icon Work With Experts to Reach at Correct Answers
Notify me Login Sign Up

Similar/Related Questions

The graph shows part of a Potential Energy Surface (PES) for a molecule for a given degree of freedom. a) Identify points A, B, C, D, and E as local maximum, local minimum, global maximum or global minimum, justifying each assignment. b) Given a start point of S, explain what the process of optimisation will do and how it will explore the PES. c) Explain with reference to the points on the PES above how molecular dynamics is able to explore more of the PES. d) Monte Carlo is able to explore the whole PES. How does it achieve this? e) Which technique is the most likely to find the global minimum starting from point S and how can you confirm that you have found the global minimum?
Solution
0 0

Task 4 Digital Circuits Fig. 4.1 Fig. 4.2 Given are the CMOS gates according to Fig. 4.1 und Fig. 4.2. a) For the gate from Fig. 4.1 determine the output logic values of Y for all possible input logic values A, B, and C and enter them into a truth table. For some logic states you will not be able to determine the output logic value. Denote these states with Y = Z and explain why a definite value for Y cannot be given. b) Now consider the circuit in Fig. 4.2. Determine the output logic values of Y for all possible input logic values A, B, C, and D and enter them into a truth table. c) Draw the circuit diagram of a level-sensitive D-latch and an edge-triggered master-slave Dflipflop. Given is a sequential circuit according to Fig. 4.3. The edge-triggered registers exhibit the following specifications: setup-time tsetup = 200 ps, hold-time thold = 100 ps, propagation delay tpcq = 50 ps, and contamination delay tccq = 50 ps. The maximum clock frequency is 1 GHz. Fig. 4.3 d) Determine the minimal contamination delay tcd for the combinational logic. e) Determine the maximum propagation delay tpd for the combinational logic.
Solution
0 0

The physics associated with statics has considerable applications in engineering. As a mechanical engineer working for a tow-truck manufacturer, you have been asked to evaluate the purchase of a new line of towing cable. The supplier claims that, although its cables are not as strong as its competitors (maximum tension capability of 9110 lb), the cost savings make it a good investment. A schematic of the towing configuration is shown. The car weighs 6479 lb, which is as large as the company expects their tow trucks to service. The overall length L of the car is 10.1 ft, and the distance d between the midpoints of the front and back tires is 9.09 ft. The bottom of the car's frame is a height hf = 0.370 above the ground, and the car's center of mass is a height hCM = 1.50 above the bottom of the car's frame. The angle ϕ between the midpoint of the tires and the tow cable is 50.0∘. Assume the CM of the car is positioned exactly halfway across its length, the geometry of the wheels and front/rear of the car is symmetrical, and that the coefficient of friction between the road and tires is sufficient to maintain no acceleration in the system. Calculate the tension T in the cable just as the front of the car begins to lift off the ground. Assume that the front end rises at a constant velocity. T = lb Based on your results, what would you advise your company? The cable they are offering is more than adequate. The cost savings make this a worthwhile investment. The cable they are offering is too weak to use. I would decline the purchase.
Solution
0 0