| Competences |
| Type A | Code | Competences Specific |
| A2 | A1.2. Carrying out exhaustive bibliographic searches in highly specialized areas of nanoscience, materials and product and process design. | |
| A4 | A1.4. Conceiving, designing, constructing, reformulating and maintaining equipment, applications and efficient designs for experimental and numerical simulation studies in chemical technology. | |
| A5 | A1.5. Formulate, develop and apply materials, products and mechanisms that use nanostructures. | |
| A6 | 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 |
| B9 | B1.1. Communicating and discussing proposals and conclusions in specialized and non-specialized multilingual forums in a clear and unambiguous manner. | |
| B14 | B3.1. Collaborative teamwork, with responsibility shared among multidisciplinary, multilingual and multicultural teams. | |
| B17 | B5.1. Working autonomously whilst remaining responsible and using initiative, in a research and innovative context. | |
| B19 | B5.3. Applying critical, logical and creative thought in a research and innovative context. | |
| Type C | Code | Competences Nuclear |
| C1 | Have an intermediate mastery of a foreign language, preferably English | |
| C2 | Be advanced users of the information and communication technologies |
| Learning outcomes |
| Type A | Code | Learning outcomes |
| A2 |
A1.2 Can use computer simulation to check the theoretical fundamentals explained in the classroom. | |
| A4 |
A1.4 Have a good command of molecular dynamics. | |
| A5 |
A1.5 Can use Monte Carlo simulation. | |
| A6 |
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 |
| B9 |
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.). | |
| B14 |
B3.1 Accept and comply with the rules of the group. B3.1 Take active part in planning the team’s work, distributing tasks and respecting deadlines. B3.1 Contribute to the positive management of any differences, disagreements and conflicts that arise in the team. B3.1 Make their personal contribution in the time expected and with the resources available. B3.1 Take active part and share information, knowledge and experiences. B3.1 Take into account the points of view of others and give constructive feedback. | |
| B17 |
B5.1 Analyse their own limitations and potential for undertaking a particular task. B5.1 Decide how to manage and organize the work and time required to carry out a task from the basis of a general plan. B5.1 Decide how to manage and organize the work and time. B5.1 Reflect on their learning process and learning needs. | |
| B19 |
B5.3 Follow a logical method for identifying the causes of a problem. | |
| Type C | Code | Learning outcomes |
| C1 |
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. | |
| C2 |
Understand basic computer hardware. Understand the operating system as a hardware manager and the software as a working tool. Use software for off-line communication: word processors, spreadsheets and digital presentations. Use software for on-line communication: interactive tools (web, moodle, blogs, etc.), e-mail, forums, chat rooms, video conferences, collaborative work tools, etc. |
| Contents |
| Topic | Sub-topic |
| 1. Thermodynamic Postulates | |
| 2. Classical mechanics and quantum mechanics. Statistical Mechanics | |
| 3. The Monte Carlo technique. | Importance sampling Metropolis algorithm Basic Monte Carlo algorithm Trial moves |
| 4. Monte Carlo simulation in different ensembles | Microcanconical Isothermal-isobaric Grand canonical |
| 4. Molecular dynamics | Intergration of the equations of motion Estimation of statistical information |
| Planning |
| Methodologies :: Tests | ||||||||||
| Competences | (*) Class hours |
Hours outside the classroom |
(**) Total hours | |||||||
| Introductory activities |
|
1 | 1 | 2 | ||||||
| Lecture |
|
17 | 34 | 51 | ||||||
| Problem solving, classroom exercises |
|
10 | 20 | 30 | ||||||
| Practicums/Case studies |
|
30 | 30 | 60 | ||||||
| Personal tuition |
|
1 | 1 | 2 | ||||||
| Oral tests |
|
1 | 4 | 5 | ||||||
| (*) 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, classroom exercises | exercises in order to gain a better understanding of the material given in the lectures |
| Practicums/Case studies | molecular simulation case studies to be solved during the laboratory sessions |
| Personal tuition | personal questions and doubts to be resolved on an individual basis |
| Personalized attention |
| Description |
| Individual Tutorials: during office hours |
| Assessment |
| Methodologies | Competences | Description | Weight | ||||||
| Lecture |
|
A written exam of the entire course content | 30 | ||||||
| Problem solving, classroom exercises |
|
Exercises to be handed based on work done both inside and outside of class | 20 | ||||||
| Practicums/Case studies |
|
Individual written reports based on simulation exercises carried out in the computer laboratory | 30 | ||||||
| Oral tests |
|
A selected recent research article where molecular simulation is used for a relevant Chemical Engineering problem will be presented in front of the class during a short oral presentation | 20 | ||||||
| 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. |
|||
| Sources of information |
| 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, |
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| Recommendations |
(*)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.