Type A
|
Code |
Competences Specific | | A1.2 |
A1.2. Carrying out exhaustive bibliographic searches in highly specialized areas of nanoscience, materials and product and process design. |
| A1.4 |
A1.4. Conceiving, designing, constructing, reformulating and maintaining equipment, applications and efficient designs for experimental and numerical simulation studies in chemical technology. |
| A1.5 |
A1.5. Formulate, develop and apply materials, products and mechanisms that use nanostructures. |
| A1.6 |
A1.6. Analyse, identify and evaluate the data obtained from experiments and databases in the field of nanoscience, materials and chemical technology. |
Type B
|
Code |
Competences Transversal | | B1.1 |
B1.1. Communicating and discussing proposals and conclusions in specialized and non-specialized multilingual forums in a clear and unambiguous manner. |
Type C
|
Code |
Competences Nuclear | | C1.1 |
Have an intermediate mastery of a foreign language, preferably English |
Type A
|
Code |
Learning outcomes |
| A1.2 |
A1.2 Can use computer simulation to check the theoretical fundamentals explained in the classroom.
| | A1.4 |
A1.4 Have a good command of molecular dynamics.
| | A1.5 |
A1.5 Can use Monte Carlo simulation.
| | A1.6 |
A1.6 Are familiar with tools for modelling the macroscopic behaviour of systems of interest in chemical engineering from the microscopic point of view.
|
Type B
|
Code |
Learning outcomes |
| B1.1 |
B1.1 Can intervene effectively and transmit relevant information.
B1.1 Plan their communication: generate ideas, seek information, select and order information, make schemes, decide on the audience and the aims of the communication, etc.
B1.1 Prepare and deliver structured presentations, complying with the requirements.
B1.1 Draft documents with the appropriate format, content, structure, language accuracy, and register, and can illustrate concepts using the correct conventions: format, headings, footnotes, captions, etc.
B1.1 Use language that is appropriate to the situation.
B1.1 Are aware of the strategies that can be used in oral presentations (audiovisual support, eye contact, voice, gesture, timing, etc.).
|
Type C
|
Code |
Learning outcomes |
| C1.1 |
Express opinions on abstract or cultural topics in a limited fashion.
Explain and justify briefly their opinions and projects.
Understand instructions about classes or tasks assigned by the teaching staff.
Understand routine information and articles.
Understand the general meaning of texts that have non-routine information in a familiar subject area.
Write letters or take notes about foreseeable, familiar matters.
|
Topic |
Sub-topic |
1. Thermodynamic postulates
|
|
2. Classical mechanics and quantum mechanics. Statistical Mechanics
|
Boltzmann Distribution Law
The ideal gas
The non-ideal gas
The liquid state |
3. Molecular dynamics
|
Integration of the equations of motion
Estimation of statistical information |
4. The Monte Carlo technique.
|
Importance sampling
Metropolis algorithm
Basic Monte Carlo algorithm
Trial moves |
5. Monte Carlo simulation in different ensembles
|
Microcanonical
Isothermal-isobaric
Grand canonical |
Methodologies :: Tests |
|
Competences |
(*) Class hours
|
Hours outside the classroom
|
(**) Total hours |
Introductory activities |
|
1 |
1 |
2 |
Lecture |
|
16 |
32 |
48 |
Problem solving, exercises in the classroom |
|
10 |
20 |
30 |
Practical cases/ case studies in the classroom |
|
24 |
24 |
48 |
Personal attention |
|
1 |
1 |
2 |
|
Extended-answer tests |
|
4 |
8 |
12 |
Oral tests |
|
4 |
4 |
8 |
|
(*) On e-learning, hours of virtual attendance of the teacher. (**) The information in the planning table is for guidance only and does not take into account the heterogeneity of the students. |
Methodologies
|
Description |
Introductory activities |
An overview of the course |
Lecture |
Lectures on the course material based on material from the recommended books |
Problem solving, exercises in the classroom |
exercises in order to gain a better understanding of the material given in the lectures |
Practical cases/ case studies in the classroom |
molecular simulation case studies to be solved during the laboratory sessions |
Personal attention |
personal questions and doubts to be resolved on an individual basis |
Description |
Individual Tutorials: during office hours |
Methodologies |
Competences
|
Description |
Weight |
|
|
|
|
Problem solving, exercises in the classroom |
|
Exercises to be handed based on work done both inside and outside of class |
20 |
Practical cases/ case studies in the classroom |
|
Written reports based on simulation exercises carried out in the computer laboratory |
30 |
Oral tests |
|
A selected recent research article where Statistical Thermodyamics is used for a relevant Chemical Engineering problem will be presented in front of the class during a short talk |
20 |
Extended-answer tests |
|
A written exam of the entire course content |
30 |
Others |
|
|
|
|
Other comments and second exam session |
During any test or exam, mobile telephone, tablets and other electronic devices not explicitly authorised should be turned off and kept out of sight. In the case that the student does not pass the first call, a second call is available. In the second call some or all of the assessment elements from the first can be used in the case that they help to pass the subject; the other elements will be repeated with the same weights as in the first call. |
Basic |
D. Frenkel and B. Smit, Understanding Molecular Simulation, Academic Press,
B Widom, Statistical Mechanics: A Concise Introduction for Chemists, Cambridge University Press,
|
|
Complementary |
D. A. McQuarrie, Statistical Thermodynamics, University Science Books,
J-P. Hansen and I.R. McDonald, Theory of Simple Liquids, Academia Press,
D. Chandler, Introduction to Modern Statistical Mechanics, Oxford University Press,
P. Ungerer, B.Tavitian and A. Boutin, Applications of Molecular Simulation in the Oil and Gas Industry. Monte Carlo Methods, Editions Technip,
M. P. Allen and D.J. Tildesley, Computer Simulation of Liquids, Oxford Science Publications,
|
|
(*)The teaching guide is the document in which the URV publishes the information about all its courses. It is a public document and cannot be modified. Only in exceptional cases can it be revised by the competent agent or duly revised so that it is in line with current legislation. |
|