Access profile

Given the multidisciplinary nature of the scientific field of the programme, there are a wide range of degrees that qualify applicants for admission. The most suitable applicants to the doctoral programme in Computational and Applied Physics will, in the near future, be those with scientific and technological profiles who have completed the master’s programme in Computational and Applied Physics or a master’s-level programme in a similar scientific field. In addition to this academic background, certain personal characteristics are also considered important, such as interest in the research projects being carried out in the programme, critical and analytical capacities, having initiative, being consistent and persistent with work, being able to work in a team and being able to communicate properly both in writing and orally.

Output profile

Doctoral candidates who complete a doctoral degree will have acquired the following competencies, which are needed to carry out quality research (Royal Decree 99/2011, of 28 January, which regulates official doctoral studies):

a) A systematic understanding of the field of study and a mastery of the research skills and methods related to the field.
b) An ability to conceive, design or create, put into practice and adopt a substantial process of research or creation.
c) An ability to contribute to pushing back the frontiers of knowledge through original research.
d) A capacity for critical analysis and an ability to assess and summarise new and complex ideas.
e) An ability to communicate with the academic and scientific community and with society in general as regards their fields of knowledge in the manner and languages that are typical of the international scientific community to which they belong.
f) An ability to foster scientific, technological, social, artistic and cultural progress in academic and professional contexts within a knowledge-based society.

The award of a doctoral degree must equip the graduate for work in a variety of settings, especially those requiring creativity and innovation. Doctoral graduates must have at least acquired the personal skills needed to:

a) Develop in contexts in which there is little specific information.
b) Find the key questions that must be answered to solve a complex problem.
c) Design, create, develop and undertake original, innovative projects in their field.
d) Work as part of a team and independently in an international or multidisciplinary context.
e) Integrate knowledge, deal with complexity and make judgements with limited information.
f) Offer criticism on and intellectually defend solutions.

Finally, with respect to competencies, doctoral students must:
a) have acquired advanced knowledge at the frontier of their discipline and demonstrated, in the context of internationally recognised scientific research, a deep, detailed and well-grounded understanding of theoretical and practical issues and scientific methodology in one or more research fields;
b) have made an original and significant contribution to scientific research in their field of expertise that has been recognised as such by the international scientific community;
c) have demonstrated that they are capable of designing a research project that serves as a framework for carrying out a critical analysis and assessment of imprecise situations, in which they are able to apply their contributions, expertise and working method to synthesise new and complex ideas that yield a deeper knowledge of the research context in which they work;
d) have developed sufficient autonomy to set up, manage and lead innovative research teams and projects and scientific collaborations (both national and international) within their subject area, in multidisciplinary contexts and, where appropriate, with a substantial element of knowledge transfer;
e) have demonstrated that they are able to carry out their research activity in a socially responsible manner and with scientific integrity;
f) have demonstrated, within their specific scientific context, that they are able to make cultural, social or technological advances and promote innovation in all areas within a knowledge-based society;
g) have demonstrated that they are able to participate in scientific discussions at the international level in their field of expertise and disseminate the results of their research activity to audiences of all kinds.

Number of places

15

Duration of studies and dedication regime

Duration
The maximum period of study for full-time doctoral studies is three years, counted from the date of admission to the programme to the date of submission of the doctoral thesis. The academic committee of the doctoral programme may authorise a doctoral candidate to pursue doctoral studies on a part-time basis. In this case, the maximum period of study is five years, counting from the date of admission to the programme to the date of submission of the doctoral thesis. For calculating these periods, the date of admission is considered to be the date of the first enrolment for tutorials, and the date of submission the moment in which the Doctoral School officially deposits the doctoral thesis.

For full-time doctoral candidates, the minimum period of study is two years, counted from the date of an applicant's admission to the programme until the date on which the doctoral thesis is deposited; for part-time doctoral candidates it is four years. When there are justified grounds for doing so, and the thesis supervisor and academic tutor have given their authorisation, doctoral candidates may request that the academic committee of their doctoral programme exempt them from the minimum period of study requirement.

The calculation of periods of study will not include periods of absence due to illness, pregnancy or any other reason provided for in the regulations in force. Students who find themselves in any of these circumstances must notify the academic committee of the doctoral programme, which, where appropriate, must inform the Doctoral School. Doctoral candidates may also temporarily withdraw from the programme for up to one year, and this period may be extended for an additional year. Doctoral candidates who wish to interrupt their studies must submit a justified request to the academic committee of the doctoral programme, which will decide whether or not to approve the request. Each programme will establish conditions for readmission to doctoral studies.

Extension
If full-time doctoral candidates have not applied to deposit their thesis by the end of the three-year period of study, the academic committee of the programme may authorise an extension of up to one year. In exceptional circumstances, a further one-year extension may be granted, subject to the conditions established by the corresponding doctoral programme. In the case of part-time doctoral candidates, an extension of two years may be authorised. In both cases, in exceptional circumstances a further one-year extension may be granted by the Doctoral School's Standing Committee, upon the submission of a reasoned application by the academic committee of the doctoral programme.

Dismissal from the doctoral programme
A doctoral candidate may be dismissed from a doctoral programme for the following reasons:

• The doctoral candidate submitting a justified application to withdraw from the programme.
• The maximum period of study and of extensions thereof ending.
• The doctoral candidate not having enrolled every academic year (unless he or she has been authorised to temporarily withdraw).
• The doctoral candidate failing two consecutive assessments.
• The doctoral candidate having disciplinary proceedings filed against him or her that rule that he or she must be dismissed from the UPC.

Dismissal from the programme implies that doctoral candidates cannot continue studying at the UPC and the closing of their academic record. This notwithstanding, they may apply to the academic committee of the programme for readmission and the committee must reevaluate them in accordance with the criteria established in the regulations.

Enrollment aid

Organization

• Lopez Codina, Daniel

• Batiste Boleda, Oriol
• Guardia Manuel, Elvira
• Masoller, Cristina
• Mazzanti Castrillejo, Ferran
• Ortega Fernandez, Ana Maria
• Pineda Soler, Eloi
• Sánchez Baena, Juan
• Torres Gil, Santiago
• Vazquez Arenas, Beni

• Department of Physics (PROMOTORA)

doctorat.fa@upc.edu

Access profile

Given the multidisciplinary nature of the scientific field of the programme, there are a wide range of degrees that qualify applicants for admission. The most suitable applicants to the doctoral programme in Computational and Applied Physics will, in the near future, be those with scientific and technological profiles who have completed the master’s programme in Computational and Applied Physics or a master’s-level programme in a similar scientific field. In addition to this academic background, certain personal characteristics are also considered important, such as interest in the research projects being carried out in the programme, critical and analytical capacities, having initiative, being consistent and persistent with work, being able to work in a team and being able to communicate properly both in writing and orally.

Access requirements

Applicants must hold a Spanish bachelor’s degree or equivalent and a Spanish master’s degree or equivalent, provided they have completed a minimum of 300 ECTS credits on the two degrees (Royal Decree 43/2015, of 2 February)

In addition, the following may apply:

• Holders of an official degree awarded by a university in Spain or any other country in the European Higher Education Area, pursuant to the provisions of Article 16 of Royal Decree 1393/2007, of 29 October, which establishes official university course regulations, who have completed a minimum of 300 ECTS credits on official university degrees, of which at least 60 must be at the master's degree level.
• Holders of an official Spanish bachelor’s degree comprising at least 300 credits, as provided for by EU regulations. Holder of degrees of this kind must complete bridging courses unless the curriculum of the bachelor’s degree in question included research training credits equivalent in value to those which would be earned on a master's degree.
• Holders of an official university qualification who, having passed the entrance examination for specialised medical training, have completed at least two years of a training course leading to an official degree in a health-sciences specialisation.
• Holders of a degree issued under a foreign education system. In these cases, homologation is not required, but the UPC must verify that the degree certifies a level of training equivalent to an official Spanish master's degree and qualifies the holder for admission to doctoral studies in the country where it was issued. Admission on this basis does not imply homologation of the foreign degree or its recognition for any purpose other than admission to doctoral studies.
• Holders of a Spanish doctoral qualification issued under previous university regulations.

Note 1: Doctoral studies entrance regulations for holders of an undergraduate degree awarded before the introduction of the EHEA (CG 47/02 2014)

Note 2: Governing Council Decision 64/2014, which approves the procedure and criteria for assessing the fulfilment of academic admission requirements for doctoral studies by holders of non-homologated foreign degrees (CG 25/03 2014)

Admission criteria and merits assessment

Training complements

The academic committee for the programme may require that doctoral students pass specific bridging courses. In this case, the committee will monitor the bridging courses and set up appropriate criteria to limit their length.

The courses could involve training in research or transversal education, but in no case will candidates be required to enrol in 60 or more ECTS credits (according to the academic regulations for doctoral studies, bridging courses could include transversal education, but there are plans to change to this so that these bridging courses exclusively provide research credits, especially in cases involving 300-ECTS-credit doctoral programmes).

Depending on the activities completed by the candidates, the programme’s Academic Committee may propose measures, in addition to those established by current regulations, that would disassociate candidates who do not meet the established requisites.

The doctoral programme may require potential candidates to complete certain bridging courses in order to better adapt their profiles to the programme’s requirements regarding the knowledge necessary to properly complete the doctoral studies.

The quantity of bridging courses required will depend on the education and training that students accredit having achieved, but candidates could be required to complete 10 to 30 additional ECTS credits at the master’s level. The decision regarding which master’s courses students will have to take to complete the bridging courses will be made jointly by the programme’s Academic Committee and the student’s tutor. In any case, the aim of the courses will always be to fill in the gaps that students are seen to have in their academic transcripts.

Enrolment period for new doctoral students

Students enrolling in the doctoral programme for the first time must do so by the deadline specified in the admission decision.
Unless otherwise expressly indicated, enrolments corresponding to admission decisions issued from the second half of April on must be completed within the ordinary enrolment period for the current academic year.

More information at the registration section for new doctoral students

Enrolment period

Ordinary period for second and successive enrolments: first half of October.

More information at the general registration section

Procedure for the preparation and defense of the research plan

Doctoral candidates must submit a research plan, which will be included in their doctoral student activity report, before the end of the first year. The plan may be improved over the course of the doctoral degree. It must be endorsed by the tutor and the supervisor, and it must include the method that is to be followed and the aims of the research.

At least one of these annual assessments will include a public presentation and defence of the research plan and work done before a committee composed of three doctoral degree holders, which will be conducted in the manner determined by each academic committee. The examination committee awards a Pass or Fail mark. A Pass mark is a prerequisite for continuing on the doctoral programme. Doctoral candidates awarded a Fail mark must submit a new research plan for assessment by the academic committee of the doctoral programme within six months.

The committee assesses the research plan every year, in addition to all of the other activities in the doctoral student activity report. Doctoral candidates who are awarded two consecutive Fail marks for the research plan will be obliged to definitely withdraw from the programme.

If they change the subject of their thesis, they must submit a new research plan.

Formation activities

1. Activity: Tutorial.

Description: Counselling, assistance, supervision and follow-up regarding the candidate’s activities.

Type of activity: compulsory.

Number of hours: 288.

2. Activity: Mobility.

Description: Stays in foreign centres to carry out research activities and/or participate in conferences directly related with the candidate’s thesis or with another topic of interest to the candidate’s education.

Type of activity: optional.

Number of hours: 480.

3. Activity: Assessment based on follow-up with the Doctoral Student Activity Report and the research plan.

Description: Annual assessment report on the candidates by the Academic Committee.

Type of activity: compulsory.

Number of hours: 4.

4. Activity: Training in information skills.

Description: Learn to identify when and why information is needed, where to find it and how to ethically evaluate, use and communicate that information.

Type of activity: optional.

Number of hours: 1,5.

5. Activity: Research methodologies.

Description:Provide conceptual and methodological research tools for qualitative and quantitative research.

Type of activity: optional.

Number of hours: 12.

6. Activity: Innovation and creativity.

Description: Introduction to models of creativity that have been developed in a wide range of disciplines, including marketing, advertising and neurolinguistic programming, all applied to the development of personal and professional projects.

Type of activity: optional.

Number of hours: 8.

7. Activity: Language and communication skills.

Description: Acquire a set of knowledge, capacities and attitudes needed to interpret and produce messages and communicate effectively in a wide range of contexts.

Type of activity: optional.

Number of hours: 18.

8. Activity: Courses and seminars.

Description: Attend courses, conferences and seminars.

Type of activity: optional.

Number of hours: 30.

9. Activity: Publications.

Description: Prepare publications and go through the revision process.

Type of activity: optional.

Number of hours: 250.

Procedure for assignment of tutor and thesis director

The academic committee of the doctoral programme assigns a thesis supervisor to each doctoral candidate when they are admitted or enrol for the first time, taking account of the thesis supervision commitment referred to in the admission decision.

The thesis supervisor will ensure that training activities carried out by the doctoral candidate are coherent and suitable, and that the topic of the candidate’s doctoral thesis will have an impact and make a novel contribution to knowledge in the relevant field. The thesis supervisor will also guide the doctoral candidate in planning the thesis and, if necessary, tailoring it to any other projects or activities undertaken. The thesis supervisor will generally be a UPC professor or researcher who holds a doctoral degree and has documented research experience. This includes PhD-holding staff at associated schools (as determined by the Governing Council) and UPC-affiliated research institutes (in accordance with corresponding collaboration and affiliation agreements). When thesis supervisors are UPC staff members, they also act as the doctoral candidate’s tutor.

PhD holders who do not meet these criteria (as a result of their contractual relationship or the nature of the institution to which they are attached) must be approved by the UPC Doctoral School's Standing Committee in order to participate in a doctoral programme as researchers with documented research experience.

The academic committee of the doctoral programme may approve the appointment of a PhD-holding expert who is not a UPC staff member as a candidate’s thesis supervisor. In such cases, the prior authorisation of the UPC Doctoral School's Standing Committee is required. A UPC staff member who holds a doctoral degree and has documented research experience must also be proposed to act as a co-supervisor, or as the doctoral candidate’s tutor if one has not been assigned.

A thesis supervisor may step down from this role if there are justified reasons (recognised as valid by the committee) for doing so. If this occurs, the academic committee of the doctoral programme will assign the doctoral candidate a new thesis supervisor.

Provided there are justified reasons for doing so, and after hearing any relevant input from the doctoral candidate, the academic committee of the doctoral programme may assign a new thesis supervisor at any time during the period of doctoral study.

If there are academic reasons for doing so (an interdisciplinary topic, joint or international programmes, etc.) and the academic committee of the programme gives its approval, an additional thesis supervisor may be assigned. Supervisors and co-supervisors have the same responsibilities and academic recognition.

The maximum number of supervisors of a doctoral thesis is two: a supervisor and a co-supervisor.

For theses carried out under a cotutelle agreement or as part of an Industrial Doctorate, if necessary and if the agreement foresees it this maximum number of supervisors may not apply. This notwithstanding, the maximum number of supervisors belonging to the UPC is two.

More information at the PhD theses section

Permanence

The academic committee of the programme may authorise an extension of up to one year for full-time doctoral candidates who have not applied to deposit their thesis by the end of the three-year period of study, in the terms outlined in the Academic Regulations for Doctoral Studies of the Universitat Politècnica de Catalunya. In the case of part-time candidates, an extension of two years may be authorised. In both cases, in exceptional circumstances a further one-year extension may be granted by the Doctoral School's Standing Committee, upon the submission of a reasoned application by the academic committee of the doctoral programme.

A doctoral candidate may be dismissed from a doctoral programme for the following reasons:

• The doctoral candidate submitting a justified application to withdraw from the programme.
• The maximum period of study and of extensions thereof ending.
• The doctoral candidate not having enrolled every academic year (unless he or she has been authorised to temporarily withdraw).
• The doctoral candidate failing two consecutive assessments.
• The doctoral candidate having disciplinary proceedings filed against him or her that rule that he or she must be dismissed from the UPC.

Dismissal from the programme implies that doctoral candidates cannot continue studying at the UPC and the closing of their academic record. This notwithstanding, they may apply to the academic committee of the programme for readmission and the committee must reevaluate them in accordance with the criteria established in the regulations.

International Mention

The doctoral degree certificate may include International Doctorate mention. In this case, the doctoral candidate must meet the following requirements:

a) During the period of study leading to the award of the doctoral degree, the doctoral candidate must have spent at least three months at a respected higher education institution or research centre outside Spain to complete courses or do research work. The stays and activities carried out must be endorsed by the thesis supervisor and authorised by the academic committee of the programme. The candidate must provide a certifying document issued by the person responsible for the research group of the body or bodies where the stay or activity was completed. This information will be added to the doctoral student’s activity report.
b) Part of the thesis (at least the summary and conclusions) must be written and presented in one of the languages commonly used for science communication in the relevant field of knowledge, which must not be an official language of Spain. This rule does not apply to stays and reports in Spanish or to experts from Spanish-speaking countries.
c) At least two PhD-holding experts belonging to a higher education institution or research centre outside Spain must have issued officially certified reports on the thesis.
d) The thesis examination committee must have included at least one PhD-holding expert from a higher education or research institution outside Spain who was not responsible for the candidate’s stay abroad (point a) above).
e) The thesis defence must have taken place on UPC premises or, in the case of joint programmes, at the location specified in the collaboration agreement.

List of authorized thesis for defense

Last update: 16/10/2021 04:47:07.

List of lodged theses

Last update: 16/10/2021 04:30:36.

List of defended theses by year

• AZNAR LUQUE, ARACELI: Barocaloric effects at first-order phase transitions
  
  Author: AZNAR LUQUE, ARACELI
  Thesis file: (contact the Doctoral School to confirm you have a valid doctoral degree and to get the link to the thesis)
  Programme: DOCTORAL DEGREE IN COMPUTATIONAL AND APPLIED PHYSICS
  Department: Department of Applied Physics (FA)
  Mode: Temporary seizure
  Reading date: 15/04/2021
  Thesis director: LLOVERAS MUNTANE, POL MARCEL | TAMARIT MUR, JOSE LUIS
  

  Committee:
       PRESIDENT: VIVES SANTA EULÀLIA, EDUARD
       SECRETARI: MACOVEZ, ROBERTO
       VOCAL: GONZALEZ SILVEIRA, MARTA
  Thesis abstract: Current refrigeration devices, based on vapour-compression cycles, employ refrigerants such as HFCs, which exhibit a global warming potential a thousand times higher than the one produced by CO2,. Furthermore, the increasing middle class, associated with their refrigeration needs, urges for research in new environmentally friendly refrigerant alternatives.Solid-state caloric effects have been proposed as potential alternatives to replace the vapour-compression refrigeration technologies. They may become giant under the cyclic application and removal of an external field which induces changes in entropy and temperature associated with the occurrence of a first-order phase transition. In this work we specifically focus on caloric effects driven by means of hydrostatic pressure (barocaloric effects, BCEs), which allow us to operate with powder compounds, avoiding fatigue upon cycling. Additionally, a wide variety of materials can be used with BC purposes, due to the possibility of working with powdered samples and to the emergence of BCE associated with any transition volume change.In this dissertation we carried out the study of the BC performance of a series of compounds belonging to four different material families: Plastic crystals (PC), hybrid organic-inorganic perovskites (HOIPs), magnetic alloys and a superionic conductor. The election of these materials is not arbitrary, but relies on several features which anticipate good BCEs, such as large transition entropy changes, pressure sensitivity of the transition temperature and small thermal hysteresis. The small hysteresis avoids losses related with the refrigeration cycle and ensures smaller pressures under which reversibility is observed (which at the same time enable smaller applied work to the refrigerant). Finally, other properties must also be taken into account when designing a refrigeration device: Density, thermal conductivity and costs of production. BCEs are determined by means of a combination of quasi-direct and indirect methods. Firstly, we conduct measurements of atmospheric pressure and high-pressure calorimetry (DSC and DTA, respectively), along with experiments of X-ray diffraction and dilatometry. Then, the isobaric entropy curves are constructed, from which by means of curves subtraction the BCEs can be obtained. Additionally, special attention has been put on reversibility, since cyclability is mandatory for a real refrigeration device. Among the family of PC, derivatives from adamantane (1- and 2-adamantanol) and neopentane (neopentylglycol, neopentyl alcohol, pentaglycerine, tris(hydroxymethyl)aminomethane and 2-amino-2-methyl-1,3-propanediol) have been studied. Results for reversible isothermal entropy changes reach colossal values between 300-500 JK-1kg-1 and 150-500 JK-1kg-1 for neopentane and adamantane derivatives, respectively. These values are associated with adiabatic temperature changes among 10-20 K for pressure changes of ~2.5 kbar.The studied HOIPs ([TMA](Mn(N3)3) and [TMA]2(NaFe(N3)6)) exhibit giant values of ~100 J K-1 kg-1 with temperature changes between 15-20 K for pressure changes of ~2 kbar. It is important to highlight the small pressure required in order to obtain reversibility for these compounds, which is about only ~0.1 kbar.Magnetic alloys MnCoGeB0.03, Mn3NiN, Mn3(Zn0.45In0.55)N and Ni50Mn31.5Ti18.5 have been analysed. Nonetheless, only MnCoGeB0.03 and Mn3(Zn0.45In0.55)N show reversibility. They exhibit ~25 J K-1 kg-1 and 4-10 K under pressure changes of ~3 kbar.Finally, AgI, the only superionic conductor studied in this dissertation, reaches ~50 J K-1 kg-1 and ~10 K under pressure changes of 2 kbar. These results become the most outstanding presented in this thesis when normalized by volume.Finally, several figures of merit are presented, in which the studied materials are put into comparison with each other and with other already reported compounds.
  

• BELTRÁN GONZÁLEZ, MARTÍ: Analysis and degradation mechanisms of enamels, grisailles and silver stains on Modernist stained glass.
  
  Author: BELTRÁN GONZÁLEZ, MARTÍ
  Thesis link: http://hdl.handle.net/10803/671478
  Programme: DOCTORAL DEGREE IN COMPUTATIONAL AND APPLIED PHYSICS
  Department: Department of Physics (FIS)
  Mode: Normal
  Reading date: 22/01/2021
  Thesis director: PRADELL CARA, TRINITAT
  

  Committee:
       PRESIDENT: GARCIA ARANDA, MIGUEL ANGEL
       SECRETARI: MOLERA I MARIMÓN, JUDIT
       VOCAL: VILARIGUES, MARCIA
  Thesis abstract: Materials and methods used in the production of modernist (late 19th and early 20th century) stained glass from the city of Barcelona with special regards to the degradation mechanisms of enamels, grisailles and silver stains have been studied. Coloured enamels from the raw materials used in the Rigalt, Granell & cia modernist workshops from Barcelona were produced and compared to those found in the buildings and belonging to the private collection of J.M. Bonet workshop to explore the reason for the reduced stability of the blue and green enamels. The chemical composition has been determined (and pigments identified) by means of Laser Ablation Inductively-Coupled Plasma Mass Spectrometry (LA-ICP-MS), X-Ray Diffraction (XRD) and UV-Vis-NIR spectroscopy, and the thermal properties of the enamels measured by Differential Scanning Calorimetry (DSC) and Hot Stage Microscopy (HSM). The enamels are made of a lead-zinc borosilicate glass characterised by its low sintering temperatures and high stability against chemical corrosion, in particular to water corrosion. However, the relatively narrow range of firing temperatures necessary for correct adherence of the enamels to the contemporary glass base may have required the addition of a high lead borosilicate flux, which would have increased the lead content of the enamel, decreasing the firing temperature but also its stability. The historical enamels show a lead, boron and zinc depleted silica rich amorphous glass, with precipitated lead and calcium sulphates or carbonates, characteristic of extensive atmospheric corrosion. The blue and green enamels show a heterogeneous layered microstructure more prone to degradation which is augmented by a greater heating and thermal stress affectation produced by the enhanced Infrared absorbance of blue tetrahedral cobalt colour centres and copper ions dissolved in the glass and, in particular, of the cobalt spinel particles
  

• CALVO MINGUILLÓN, AUSIAS MARCH: Force fields parametrization of lon-water interactions from density funcional theory based molecular dynamic simulations.
  
  Author: CALVO MINGUILLÓN, AUSIAS MARCH
  Thesis link: http://hdl.handle.net/10803/672310
  Programme: DOCTORAL DEGREE IN COMPUTATIONAL AND APPLIED PHYSICS
  Department: Department of Physics (FIS)
  Mode: Normal
  Reading date: 09/07/2021
  Thesis director: GUARDIA MANUEL, ELVIRA
  

  Committee:
       PRESIDENT: MADURGA DÍEZ, SERGIO
       SECRETARI: MARTÍ RABASSA, JORDI
       VOCAL: CALERO BORRALLO, CARLOS
  Thesis abstract: The underlying topic of this thesis is the study of the application of the Force Matching (FM) algorithm to parameterize ion-water Force Fields using ab-initio simulations as reference. In order to do so three different main steps have been followed:(I) The results of a set of Car-Parrinello Molecular Dynamics (CPMD) simulations consistent of one ion and 96 water molecules have been analyzed and described to be used as reference for the FM algorithm and for the subsequent assessment of the obtained results. Four monovalent anions (fluoride, chloride, bromide and iodine), three monovalent cations (lithium, sodium and potassium) and two divalent cations (magnesium and calcium) have been used. For each simulation both, structural and dynamical properties, such as the ion-water Radial Distribution Functions (RDF), the coordination numbers, the residence time, the ion self-diffusion coefficient have been computed. The dynamics of the solvation shell molecules has also been analyzed.(II) To try to reduce the effects of the dimensionality reduction when moving from Density Functional Theory simulations to classical ones the use of polarization is one of the first techniques that is usually considered. In order to move a step forward in this direction the use of damping functions in conjunction with Polarizable Point Dipoles has been tested. For the chloride ion two different screening functions, Gaussian and exponential, were tested with three different values of ion polarizability of 2.25 ų, 4.00 ų and 5.48 ų and were then compared to the use of an undamped polarizability of 3.25 ų and to the results from the CPMD simulations. Both damping functions performed well when compared to the CPMD results and allow a better reproduction of dynamical properties of the ion and of its solvation shell at a negligible computational cost.(III) The main part of this thesis has consisted in testing and evaluating the performance of a wide set of ion-water interaction schemes in order to validate their capacity to reproduce the ab-initio results by means of the FM process. All the fitted force fields are of the form of a Lennard Jones potential. Three different water models have been mainly used. The well known SPC/E and RPOL models and a set of SPC-like water models previously developed in our group using the FM process referenced in this work as SPC-FM. Two different dispersion damping functions have been used: the Tang-Toennies function and a Fermi like one. Finally, the scaling of the ion charges and the use of weights during the matching process has been tested as well. The resulting fitted potentials have been used in a series of classical Molecular Dynamics simulations of ion-water systems at the same conditions as those of the CPMD simulations. Despite having a wide range of physical properties computed from the reference CPMD simulations, to keep the comparison simple enough, the quality of the force matching potentials has been assessed by comparing the resulting ion-water forces and the ion-oxygen and ion-hydrogen RDFs of the fitted potentials to those of reference. For each ion the best combination of water model, damping, scaling and force weight has been determined.
  

• CASTRILLON CAMACHO, ARJUNA: Estudio de las propiedades fisicas en regiones chocadas en nebulosas planetarias.
  
  Author: CASTRILLON CAMACHO, ARJUNA
  Thesis link: http://hdl.handle.net/10803/672152
  Programme: DOCTORAL DEGREE IN COMPUTATIONAL AND APPLIED PHYSICS
  Department: Department of Physics (FIS)
  Mode: Normal
  Reading date: 12/05/2021
  Thesis director: JOSE PONT, JORDI | GARCÍA SENZ, DOMINGO
  

  Committee:
       PRESIDENT: DOMINGUEZ AGUILERA, MARIA INMACULADA
       SECRETARI: SALA CLADELLAS, GLÒRIA
       VOCAL: TRIGO RODRIGUEZ, JOSEP MARIA
  Thesis abstract: Planetary nebulae play a very important role in the chemical evolution of galaxies since they are responsible for returning nuclear-processed material to the interstellar medium. Observations of planetary nebulae are used to determine the chemical abundances present in the interstellar medium and in all galaxies.In this study, the properties and characteristics of the small-scale structures present in planetary nebulae are analyzed. The aim of this work is to understand the evolutionary fate of low and intermediate mass stars. Specifically, this work focuses on the study of episodes known as "jets", which are ejected by the central star of the planetary nebula. The presence of collimated bipolar fluxes and point-symmetry morphologies are commonly observed in planetary nebulae, but the physics of such structures is not yet well understood. With this thesis we want to determine the observational properties of some structures present in planetary nebulae, known as FLIER's/LlS (Fast Low Ionization Emission Regions [FLIERsl and Low Ionization Structures [LIS]).In a first phase, the morphology of a sample of planetary nebulae selected from the HST (Hubble Space Telescope) database is analyzed by applying anisotropic wavelet analysis. Through this analysis, we determined: first, the spatial distribution of the structures of interest (FLIERs/LlS) and their characteristic sizes; second, spectroscopic data with two-dimensional coverage of our sample are obtained. With these data, we can draw maps of physical conditions, such as the excitation and the ionization structure in bow shocks. Through these maps we can show the effects of photoionization due to heating caused by the central star in the areas known as irradiated shocks.All the analyses carried out on the planetary nebulae considered in this work yield conclusive results on the presence of microstructures. The abrupt changes evidenced in the ratios studied (10 Ill]/Ha, [N Il]/Ha) are a clear indication of the presence of microstructures in the regions of irradiated shocks. From the wavelet analysis, the presence of "knots", "jets", "jet-like" and filaments is evidenced in each of the nebulae considered. Additionally, the one-dimensional profiles present a slight spatial shift in each of the spectral lines considered (10 Ill], [N Il], and Ha), which indicates that the structures are symmetrically located with respect to the central star.From the analysis of the protoplanetary nebula CR 618, the movements of the lobes measured in two different time periods are quantified. From this, the parameters of the simulation using the hydrodynamic code created by Raga (2000) are set. We obtained encouraging results in the study of this nebula, allowing us to give an explanation to the proper motions and the morphology of the lobes from the well-collimated bipolar ejection and the precession in the axis of their flow.
  

• CIKOJEVI¿, VIKTOR: Ab-initio quantum Monte Carlo study of ultracold atomic mixtures
  
  Author: CIKOJEVI¿, VIKTOR
  Thesis link: http://hdl.handle.net/10803/672119
  Programme: DOCTORAL DEGREE IN COMPUTATIONAL AND APPLIED PHYSICS
  Department: Department of Physics (FIS)
  Mode: Change of supervisor
  Reading date: 20/04/2021
  Thesis director: BORONAT MEDICO, JORDI | VRANJES MARKIC, LEANDRA
  

  Committee:
       PRESIDENT: BULJAN, HRVOJE
       SECRETARI: MASSIGNAN, PIETRO ALBERTO
       VOCAL: SANTOS SANCHEZ, LUIS
  Thesis abstract: The properties of mixtures of Bose-Einstein condensates at T=0 have been investigated using quantum Monte Carlo (QMC) methods and Density Functional Theory (DFT) with the aim of understanding physics beyond the mean-field theory in Bose-Bose mixtures. In particular, quantum liquid droplets with attractive intraspecies and repulsive interspecies attraction were studied, for which we observed significant contributions beyond Lee Huang Yang (LHY) theory that affect the energy, saturation density, and surface tension. The critical atom number in droplets in free space for total number of atoms N between N=30 and N=2000 was obtained. Results of the surface tension for three values of the attractive interspecies interactions are presented. For a homogeneous system, extensive calculations of the equations of state were performed and we report the influence of finite-range effects in beyond-Bogoliubov theory. In systems interacting with a small (large) effective range, we observe repulsive (attractive) beyond-LHY contributions to the energy. For the droplets in a mixture of 39K atoms, which were observed experimentally for the first time, the calculations of equations of state were performed. Combining QMC-built functionals with DFT, the discrepancy in the estimation of critical atom number between the mean-field theory and experimental results was explained by the proper inclusion of the effective range in inter-particle interaction models. The influence of finite-range effects on breathing and quadrupole modes in 39K quantum droplets was investigated. We predicted a significant deviation in the excitation frequencies when entering a more correlated regime. Finally, the phase diagram of repulsive Bose-Bose mixtures in a spherical harmonic trap using Quantum Monte Carlo calculations was studied. Density profiles were obtained reported and we found the occurrence of three phases: separation of condensates in two blobs, fully mixed and shell-separated phase. A comparison with the Gross-Pitaevskii solutions showed a large deviation in the regime of large mass imbalance and strong interactions. We showed the universality in the density profiles with respect to the s-wave scattering length and found numerical evidence for Gross-Pitaevskii scaling present beyond the regime of applicability of Gross-Pitaevskii equations.
  

• GEBBIA MONTAÑES, JONATHAN FERNANDO: Propiedades vitreas emergentes en cristales moleculares
  
  Author: GEBBIA MONTAÑES, JONATHAN FERNANDO
  Thesis file: (contact the Doctoral School to confirm you have a valid doctoral degree and to get the link to the thesis)
  Programme: DOCTORAL DEGREE IN COMPUTATIONAL AND APPLIED PHYSICS
  Department: Department of Physics (FIS)
  Mode: Normal
  Reading date: 06/09/2021
  Thesis director: TAMARIT MUR, JOSE LUIS | ROMANINI, MICHELA
  

  Committee:
       PRESIDENT: JIMÉNEZ RIOBÓO, RAFAEL JOSE
       SECRETARI: RODRIGUEZ TINOCO, CRISTIAN
       VOCAL: PINEDA SOLER, ELOY
  Thesis abstract: One of the most complex and unsolved problems in physics is the glass transition problem, in which the resulting state, the glass, exhibits unique and anomalous properties. During the transition, a kinetic freezing phenomenon occurs, in which a state of equilibrium of a many-body disordered system transforms into a non-equilibrium state, with similar mechanical properties to a crystalline salid. The case of the structural glass represents the paradigmatic of these systems. This state is achieved when a molecular or atomic liquid is supercooled below the crystallization temperature and to temperatures so low that, the viscosity and characteristic relaxation times diverge (a similar divergence can be reached also by over-pressurizing the liquid). However, liquids are not the only systems to produce glassy states. In fact, any disordered system that exhibits sorne interna! dynamics can in principie be supercooled to a non-ergodic state with "frozen" disorder. The resulting phase is considered as a glassy-like state, by its very non-ergodic nature. Ali these systems exhibit a set of anomalous features compared to those of crystalline solids. These anomalies, up to now universal to for glasses, include the wellcknown boson peak, visible in the low-temperature specific heat (and also in low-energy vibrational density of states), a linear temperature dependence below 1-2 K in the specific heat, and a drastic drop of the thermal conductivity below 100 K with respect to their crystalline counterpart. In spite of the attempts of the last 50 years to find a universal explanation for these anomalous glassy features, their fundamental origin is still a matter of debate.In this thesis we have focused on the study of these anomalies in molecular glasses obtained from translationally ordered and orientationally disordered phases, in which the dynamics of molecular reorientations can be frozen under certain conditions, for example, by fast cooling. The resulting glassy state is, then, an orientational glass. The orientationaly disordered systems presented in this work are actually crystalline phases of rigid molecules. The corresponding lattice symmetries impose restrictions to molecular orientations wich determine a statistical and controlled disorder in the system. These cases have been chosen due to the high reduction of com plexity of the resulting glass com pared to structural glas ses, due to the existence of translational arder. We propase that the study of these peculiar systems with restricted disorder can shed light onto the origin of low-temperature specific heat anomalies (and low-energy density of states anomalies) and on the relevance of the disorder on these physical magnitudes. The materials chosen for this study are mainly insulating molecular systems such as: the halomethane family CBr$_n$Cl$_{4-n}$ with n=0,1,2, two adamantane derivatives, 2-adamantanone and 1-fluoro-adamantane, and three sollds formed by planar moleculés, thiophene (pristine and deuterated), parachloronitrobenzene, and pentachloronitrobenzene. A common conclusion could be drawn for in all these systems: the presence of low-energy optical excitations in which rigid molecules exhibit rotational-translational motions coupled to propagating acoustic waves. This phenomenon induces an excess of vibrational states that gives rise to the boson peak, regardless of the ordered or disordered nature of th¿¿ phase studied Furthermore, we discuss the anarmonicity of these vibrational modes and their influence on the boson peak and the anomaly visible below 1-2 K in the specific heat.
  

• XIE, CHENYANG: Corrosion studies on Cu-based alloys.
  
  Author: XIE, CHENYANG
  Thesis link: http://hdl.handle.net/10803/671526
  Programme: DOCTORAL DEGREE IN COMPUTATIONAL AND APPLIED PHYSICS
  Department: Department of Physics (FIS)
  Mode: Change of supervisor
  Reading date: 08/01/2021
  Thesis director: RENNER, FRANK U. | CRESPO ARTIAGA, DANIEL
  

  Committee:
       PRESIDENT: MILOSEV, INGRID
       SECRETARI: ROJAS GREGORIO, JOSE IGNACIO
       VOCAL: LOSADA-PEREZ, PATRICIA
       VOCAL: TAHERI, PEYMAN
       VOCAL: DUARTE CORREA, MARIA JAZMIN
  Thesis abstract: Cu-based alloys are widely applied in corrosive environments. The improvement of the alloys' corrosion resistance will significantly reduce energy consumption and overexploitation of resources. To increase the resistance of copper as less corrosion resistant alloy component, nine imidazole-based compounds with different functional groups were tested as potential corrosion inhibitors. Imidazole derivatives were chosen as a potential inhibitor for copper alloys due to its diverse performance on pure Cu. Besides, CuZn alloys, CuZr crystalline and amorphous alloys, and their pure metals were tested to explore the correlations between inhibition, structure and atomic species. The determination of the performance of corrosion inhibitors on metals is a complex problem due to the mixed influence of surface condition, inhibitor-surface interaction and environmental conditions.For CuZn alloys, the a-Cu phase Cu70Zn30 alloy and non-a-Cu phase Cu30Zn70 alloy were tested. CuZr alloys are the basis of a family of metallic glasses with large glass forming ability and remarkable mechanical properties. The corrosion response of as-produced crystalline and amorphous CuxZr(100-x )alloys (x = 40, 50, 64 at. %) was tested. All alloys were immersed in 3 wt.% NaCl aqueous solution without and with 1mM inhibitor concentration. Potentiodynamic polarization measurements, electrochemical impedance spectroscopy and long-term immersion tests followed by microscopy analysis and Raman spectroscopic analysis were carried out. Comparative analysis of pure Cu and Cu70Zn30 alloy shows that the same inhibitors are effective in both alloys. A similar behavior is found with pure Zn and Cu30Zn70 alloy. However, the inhibition power shows a different value, which should be attributed to the healing effect. Defects present in most of the polished samples accelerate the pitting on these locations. The healing effect will lead to a patch on those positions, which will slow down the local attacks.All the tested CuZr amorphous alloys exhibit a much better corrosion resistance than their crystalline counterparts in the presence and absence of inhibitors. The main factor controlling the corrosion resistance of the alloys appears to be the Zr-rich (or at least equiatomic) amorphous structure, the effect of the inhibitors being secondary. Results therefore show a complex relationship between inhibitor performance, microstructure and composition of CuZr alloys. SH-ImiH-4Ph shows potential to become a global a-Cu phase alloy inhibitor and SH-BimH-5NH2 shows potential for Zn-based and CuZr alloys. Electrochemical measurements, especially long-term measurements, display a significant correlation to immersion tests. The conducted research offers some understanding on the corrosion mechanism and resistance after inhibitor application. Previous surface oxidation, defects on the surface, and inhibitor functional group are found to be the most significant factors that influence inhibition. The healing effect is also responsible for the improved efficiency of some inhibitors.
  

Last update: 16/10/2021 05:11:51.

Research groups

• (MC)2-UPC-Computational continuum mechanics
• AIEM-Architecture, energy and environment
• ANCORA-Analisi i control del ritme cardiac
• ANT-Advanced Nuclear Technologies Research Group
• BIOCOM-SC-Computational Biology and Complex Systems Group
• CEBIM-Molecular Biotechnology Centre
• CEMAD-Electrical Characterisation of Materials and Devices
• CPSV-Centre of Land Policy and Valuations
• CREB-Biomedical Engineering Research Centre
• CRnE-Barcelona Research Center in Multiscale Science and Engineering
• CTE-CRAE-Space Science and Technology Research Group
• CTTC - UPC-Heat and Mass Transfer Technological Center
• DF-Dinamica de Fluids: formacio d'estructures i aplicacions geofisiques
• DILAB-Dielectrics materials physic laboratory
• DONLL-Nonlinear dynamics, nonlinear optics and lasers
• DRM-Dosimetry and Medical Radiation Physics
• GAA-Astronomy and Astrophysics Group
• gAGE-Research Group of Astronomy and Geomatics
• GCM-Group of Characterization of Materials
• GICITED-Interdisciplinary Group on Building Scienceand and Technology
• GIES-Geophysics and Earthquake Engineering
• GMNE-Numerical Methods in Engineering Group
• ICARUS-Intelligent Communications and Avionics for Robust Unmanned Aerial Systems
• INSIDE-Innovation in Systems for Engineering Design and Training
• InSup-Surface Interaction in Bioengineering and Materials Science Research Group
• L'AIRE-Laboratory of Aeronautical and Industrial Research and Studies
• LAB-Laboratory of Applied Bioacoustics
• LACAN - UPC-Numerical Methods for Applied Sciences and Engineering
• LiTA-Architectural Innovation and Technology Laboratory
• NEMEN-Nanoengineering of Materials Applied to Energy
• RMEE-Strength of Materials and Structural Engineering Research Group
• RSLAB-Remote Sensing Lab
• SARTI-Technological Development Center for Remote Acquisition and Data Processing System
• SIMCON-First-principles approaches to condensed matter physics: quantum effects and complexity
• STH-Sustainability, Technology and Humanism
• TUAREG-Turbulence and Aerodynamics in Mechanical and Aerospace Engineering Research Group

Teachers

• Alarcon Jordan, Marta
• Alonso Maleta, Arantxa
• Alonso Muñoz, Sergio
• Alvarez Lacalle, Enric
• Anento Moreno, Napoleon
• Auguet Sangra, Carlota E.
• Batiste Boleda, Oriol
• Belana Punseti, Juan
• Benadero Garcia-Morato, Luis
• Boronat Medico, Jordi
• Botey Cumella, Muriel
• Bravo Guil, Eduardo
• Calvete Manrique, Daniel
• Canales Gabriel, Manel
• Cañadas Lorenzo, Juan Carlos
• Casas Castillo, M. del Carmen
• Casulleras Ambros, Joaquim
• Cojocaru, Crina
• Crespo Artiaga, Daniel
• Diego Vives, Jose Antonio
• Echebarria Dominguez, Blas
• Falques Serra, Albert
• Fayos Valles, Francisco
• Ferrer Anglada, Nuria
• Font Garcia, Josep Lluis
• Garcia Garcia, Jose Eduardo
• Garcia Ojalvo, Jordi
• Garcia Senz, Domingo
• Gil Pons, Pilar
• Giro Roca, Antoni
• Gomis Arbones, Vicente
• Gonzalez Cinca, Ricard
• Guardia Manuel, Elvira
• Herrero Simon, Ramon
• Isalgue Buxeda, Antonio
• Jose Pont, Jordi
• Lacasta Palacio, Ana Maria
• Lana Pons, Francisco Javier
• Lloveras Muntane, Pol
• Lopez Codina, Daniel
• Lopez Perez, David O.
• Macovez, Roberto
• Marques Truyol, Francisco
• Marti Rabassa, Jordi
• Martinez Santafe, Maria Dolors
• Martorell Pena, Jordi
• Masoller, Cristina
• Mazzanti Castrillejo, Ferran
• Mercader Calvo, Isabel
• Meseguer Serrano, Alvaro
• Mudarra Lopez, Miguel
• Net Marce, Marta
• Pardo Soto, Luis Carlos
• Pastor Satorras, Romualdo
• Peñaranda Ayllon, Angelina
• Pineda Soler, Eloi
• Pino Gonzalez, David
• Pons Rivero, Antonio Javier
• Pradell Cara, Trinitat
• Prats Soler, Clara
• Ramirez de la Piscina Millan, Laureano
• Redondo Apraiz, Jose Manuel
• Rey Oriol, Rosendo
• Ribas Prats, Cesca
• Rodriguez Cantalapiedra, Inmaculada
• Rodriguez Perez, Ivette Maria
• Rodriguez Sola, Raul
• Roset Calzada, Jaime
• Sala Cladellas, Gloria
• Salud Puig, Josep
• Sanchez Umbria, Juan Jose
• Sellares Gonzalez, Jordi
• Serra de Larrocha, Carina
• Serra Tort, Anna
• Serrat Jurado, Carles
• Sese Castel, Gemma
• Soria Guerrero, Manel
• Staliunas, Kestutis
• Talavera Sanchez, Pere
• Tamarit Mur, Josep Lluis
• Torrent Serra, Carme
• Torres Gil, Santiago
• Trull Silvestre, Jose Francisco
• Trullas Simo, Joaquim
• Valls Ribas, Quim
• Vilaseca Alavedra, Ramon