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Dades generals

Curs acadèmic:
2021
Descripció:
Fenòmens de transport i de superfície. Cinètica química: cinètica formal i cinètica molecular. Mecanismes. Catàlisi.
Crèdits ECTS:
3

Grups

Grup BT

Durada:
Semestral, 1r semestre
Professorat:
MIGUEL DURAN PORTAS
Idioma de les classes:
Anglès (100%)

Competències

  • Capacitat per analitzar críticament a partir de la recollida d'informació i la interpretació de dades , situacions complexes i dissenyar estratègies creatives i innovadores per resoldre-les
  • Saber comunicar-se oralment i per escrit en l'àmbit científic i professional , utilitzant les llengües pròpies i l'anglès
  • Treballar en equip contribuint a l'elaboració de projectes específics i multidisciplinaris
  • Relacionar les propietats macroscòpiques de la matèria amb les característiques i estructura de les molècules individuals incloent biomolècules i macromolècules ( naturals i sintètiques )
  • Aplicar els principis i teories de la reactivitat química a l'estudi dels compostos orgànics i inorgànics i al desenvolupament dels processos

Continguts

1. Chemcial kinetics

          1.1. Reaction rates

          1.2. Rate equation and rate constant

          1.3. Dependence of rate constant on temperature

          1.4. Determination of rate equation

          1.5. Transport phenomena

2. Complex reactions

          2.1. Reversible reactions

          2.2. Parallel reactions

          2.3. Consecutive reactions

          2.4. Stationary state approximation and introduction to transition state theory

          2.5. Equilibrium approximation

          2.6. Chain reactions

          2.7. Heterogeneous and homogeneous catalysis

3. Numerical integration of complex reactions

          3.1. Euler method

          3.2. Runge–Kutta method

          3.3. Modern computational methods

          3.4. Computer programming and Chemical Kinetics: Python packages

4. Classical collision theory

          4.1. Collision frequency

          4.2. Energy requirements

          4.3. Steric requirements

5. Potential energy surfaces (PES) and introduction to Transition State Theory

          5.1. Born-Oppenheimer approximation

          5.2. Reaction profile, stationary points, reaction path

          5.3. Locating stationary points in PES

          5.4. Transition State Theory and determination of rate constants

Activitats

Tipus d’activitat Hores amb professor Hores sense professor Hores virtuals amb professor Total
Altres 1,00 3,00 0 4,00
Debat 7,00 8,00 0 15,00
Prova d'avaluació 6,00 13,00 0 19,00
Sessió expositiva 12,00 0 0 12,00
Sessió participativa 7,00 8,00 0 15,00
Treball en equip 1,00 7,00 0 8,00
Tutories de grup 2,00 0 0 2,00
Total 36,00 39,00 0 75

Bibliografia

  • Berry, R. Stephen (2002 ). Physical and chemical kinetics (2nd ed.). New York [etc.]: Oxford University Press. Catàleg
  • Billing, Gert D (cop. 1996 ). Introduction to molecular dynamics and chemical kinetics . New York [etc.]: Wiley. Catàleg
  • González Trevijano, Pedro José (1991 ). Cinética y dinámica molecular química . Madrid: EUDEMA. Catàleg
  • Houston, Paul L (cop. 2001 ). Chemical kinetics and reaction dynamics . Boston [etc.]: Mcgraw-Hill. Catàleg
  • Laidler, Keith James (1987 ). Chemical kinetics (3rd ed.). New York: Harper Collins Publishers. Catàleg
  • Logan, S. R (cop. 2000 ). Fundamentos de cinética química . Madrid: Addison Wesley Iberoamericana. Catàleg
  • Levine, Raphael D (1987 ). Molecular reaction dynamics and chemical reactivity . New York [etc.]: Oxford University Press. Catàleg
  • Steinfeld, Jeffrey I (cop. 1999 ). Chemical kinetics and dynamics (2nd ed). Upper Saddle River: Prentice Hall. Catàleg
  • Charles J. Weiss (2021). A Creative Commons Textbook for Teaching Scientific Computing to Chemistry Students with Python and Jupyter Notebooks. Recuperat , a https://pubs.acs.org/doi/10.1021/acs.jchemed.0c01071
  • Atkins, P. W.. (2014). Atkins' physical chemistry (10th ed.). New York: Oxford University Press. Catàleg

Avaluació i qualificació

Activitats d'avaluació:

Descripció de l'activitat Avaluació de l'activitat % Recuperable
Group activity: oral communication of a particular subject on chemical kinetics applied to biotechnology Assessment will include content, presentation format, oral communication, and also teamwork. 10 No
Contribution to open knowledge in Chemical Kinetics Students will be grouped and assigned a task to improve Open Knowledge on Chemical Kinetics (Wikipedia articles in English). Specific tasks will be asseded based on the quantity and quality of changes introduced in Wikipedia articles. 5 No
First exam 75% Theory + 25% Problems 42,5
Second exam 75% Theory + 25% Problems 42,5

Qualificació

For continued evaluation students, examinations will consist of a written activity (or online activity) where theoretical and practical concepts will be assessed, with a percentatge of 75% and 25% of the grade, approximately.

In mid-semester, there will be a first examination, which will account for 42,5% of the final grade. That part may be taken as well in a remedial exam.

Once classes have finished, there will be a second examination (could be taken as well in a remedial examn), accounting for a further 42,5% of the final grade.

Students will have to carry out a group task (in English), to be presented orally in public (either in the classroom or online). That task will account for a 10% of the final grade. However, for students having chosen a single evaluation that activity will not be considered towards the final grade. In any case, it will be compulsory.

For students having not chosen a single evaluation, their will be an assignment on Wikipedia editing (in English) on Chemical Kinetics concepts. This activity will account for a 5% of the final grade.

For students having chosen a single evaluation, there will be a single examination (with the possibility of a remedial examination), to evaluate theoretical and practical concepts, with a 75:25 ratio, approximately.

All examinations, tasks, and communication in this course will be held in English.

Criteris específics de la nota «No Presentat»:
For those students having chosen a continued evaluation, they will be considered a no-show if they have neither attended any of the examinations nor have participated in the other two evaluation activities. For single-evaluation students, a no-show will be considered if they have not taken the global examination.

Avaluació única:
Students having chosen a single evaluation will have a global examination on theoretical and practical concepts of the course, accounting for 100% of the final grade. A remedial examination will be offered. In any case, the oral communication exercise in English will be compulsory, with an assigned group, even though it will not be evaluated towards the final grade.

Requisits mínims per aprovar:
Students having chosen a continued evaluation, they will pass the course if they have obtained a minimum grade of 5.0 after summing up all different, evaluable activities. For those students having chosen a single evaluation, a minium of 5.0 will be required in the evaluation activity.

Tutoria

Tutoring may be personal or groupal, in general by proper appointment. Meetings may be held at the isntructor's office or online.

Comunicacio i interacció amb l'estudiantat

Communication and interaction with students will be held always in English. Moodle platform's News Forum will be used, along with e-mail or other suitable ways of online communication.

Observacions

Students are encouraged to participate actively in all teaching activities. Concepts and competencies to be acquired to fulfill the minimum requirements to pass this course will be much easier to gain if involvement in this course starts from the very beginning.

Students are also encouraged to schedule appointments for tutoring to solve any doubts or state any comments about the development of this course, including non-academic aspects.

We encourage students especially to participate actively in theoretical and practical classes, asking about unclear concepts, or commenting on improving the development of the course.

Please note that English will be used throughout this course.

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Modificació del disseny

Modificació de les activitats:
Note: "blended" stand here for a half-presential approach to teaching and learning.

Blended scenario: expositive classes will be online and recorded. Classes invoving concept learning will be split into two in-classroom groups. A summary of concepts explained in expositive classes will be written.

UdG closure scenario: expositive classes will be online and recorded. Clases involving concept learnign and problems will be split into two online groups. A summary of concepts explained in expositive classes will be written. Students will receive further support material

Vulnerable or temporarily confined students: information will be provided through the Moodle platform, along with additional recorded videos. For blended and closure scenarios, students will also access recordings of expositive and problem classes. Furthermore, in the case of UdG closure scenario, those students will be able to participate in all online sessions.

Modificació de l'avaluació:
Blended scenario: evaluation activitiets (oral presentation and exams) will be in-classroom, always following proper safety measures. The Wikipedia activity will be online.

UdG closure activity: evaluation activities (oral presentation and exams) will be carried out online using the proper way (Moodle, Google Meet, Microsoft Teams, etc.). The Wikipedia activity will be also carried out online.

As far as vulnerable/temporarily confined students, evaluation activities (oral presentation and exams) will be carried out online using the proper way (Moodle, Google Meet, Microsoft Teams, etc.). The Wikipedia activity will be also carried out online.

Tutoria i comunicació:
Blended scenario: tutoring sessions will consist of scheduled meetings. Students will have to send an e-mail or other proper method to schedule a meeting. Tutoring may be carried out either in-office or online by means of usual virtual procedures.

UdG closure scenario: tutoring sessions will consist of scheduled meetings. Students will have to send an e-mail or other proper method to schedule a meeting. Tutoring sessions will be held online by means of usual virtual procedures.

Vulnerable/temporarily confined students: tutoring sessions will consist of scheduled meetings. Students will have to send an e-mail or other proper method to schedule a meeting. Tutoring sessions will be held online by means of usual virtual procedures.

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