Automatic evaluation and data generation for analytical chemistry instrumental analysis exercises

In general, laboratory activities are costly in terms of time, space, and money. As such, the ability to provide realistically simulated laboratory data that enables students to practice data analysis techniques as a complementary activity would be expected to reduce these costs while opening up very interesting possibilities. In the present work, a novel methodology is presented for design of analytical chemistry instrumental analysis exercises that can be automatically personalized for each student and the results evaluated immediately. The proposed system provides each student with a different set of experimental data generated randomly while satisfying a set of constraints, rather than using data obtained from actual laboratory work. This allows the instructor to provide students with a set of practical problems to complement their regular laboratory work along with the corresponding feedback provided by the system's automatic evaluation process. To this end, the Goodle Grading Management System (GMS), an innovative web-based educational tool for automating the collection and assessment of practical exercises for engineering and scientific courses, was developed. The proposed methodology takes full advantage of the Goodle GMS fusion code architecture. The design of a particular exercise is provided ad hoc by the instructor and requires basic Matlab knowledge. The system has been employed with satisfactory results in several university courses. To demonstrate the automatic evaluation process, three exercises are presented in detail. The first exercise involves a linear regression analysis of data and the calculation of the quality parameters of an instrumental analysis method. The second and third exercises address two different comparison tests, a comparison test of the mean and a t-paired test.

GLOBAL AND LOCAL REACTIVITY DESCRIPTORS FOR PICLORAM HERBICIDE: A THEORETICAL QUANTUM STUDY

In this work, we studied the reactivity of picloram in the aqueous phase at the B3LYP/6-311++G(2d,2p) and MP2/6-311++G(2d,2p) levels of theory through global and local reactivity descriptors. The results obtained at the MP2 level indicate that the cationic form of picloram exhibits the highest hardness while the anionic form is the most nucleophilic. From the Fukui function values, the most reactive site for electrophilic and free radical attacks are on the nitrogen in the pyridine ring. The more reactive sites for nucleophilic attacks are located on the nitrogen atom of the amide group and on the carbon atoms located at positions 2 and 3 in the pyridine ring.

AVOIDING FIRST-YEAR UNIVERSITY CHEMISTRY TEXTBOOKS’ MISREPRESENTATIONS IN THE TEACHING OF SPONTANEOUS REACTIONS

This paper summarizes the misrepresentations related to Gibbs energy in general chemistry textbooks. These misrepresentations arise from a problem in the terminology textbooks use. Thus, after reviewing the proper definition of each of the terms analyzed, we present two problems to exemplify the correct treatment of the quantities involved, which may help in the discussion and clarification of the misleading conventions and assumptions reported in this study.

INNOVATIVE USE OF A TABLET DEVICE TO DELIVER INSTRUCTION IN UNDERGRADUATE CHEMISTRY LECTURES

This report describes a simple, inexpensive and highly effective instructional model based on the use of a tablet device to enable the real-time projection of the instructor's digitally handwritten annotations to teach chemistry in undergraduate courses. The projection of digital handwriting allows the instructor to build, present and adapt the class contents in a dynamic fashion and to save anything that is annotated or displayed on the screen for subsequent sharing with students after each session. This method avoids the loss of continuity and information that often occurs when instructors switch between electronic slides and white/chalk board during lessons. Students acknowledged that this methodology allows them to follow the instructor's cognitive process and the progressive development of contents during lectures as the most valuable aspect of the implemented instructional model.

WOMAN IN CHEMISTRY. JANE MARCET, A RELEVANT FIGURE IN CHEMISTRY EDUCATION

A historiographical study of Jane Marcet’s role in spreading chemistry knowledge to a wider audience in the 19th century is presented here. Her efforts to spread scientific knowledge were crucial to sharing the most important theories of chemistry among different audiences, particularly women and young people. Through her book, “Conversations on Chemistry,” which was published in several editions from 1806 to 1853, she contributed significantly to chemistry education. Despite controversy over the large number of editions, this text is a strong witness to the active participation of women in science. Her scientific rigor and contribution to narrative strategies in chemistry pedagogy have given Jane Marcet consideration not only as an important woman in the scientific community of England during the first half of the 19th century but also as a central figure in the early development of chemistry diffusion and education.

Solving Schrödinger equation for two dimensional potentials using supersymmetry

The formalism of supersymmetric Quantum Mechanics can be extended to arbitrary dimensions. We introduce this formalism and explore its utility to solve the Schrödinger equation for a bidimensinal potential. This potential can be applied in several systems in physical and chemistry context , for instance, it can be used to study benzene molecule.

Time-Resolved Photoluminescence in Antimonide and Dilute Nitride Quantum Well Structures

This Master's thesis is devoted to semiconductor samples study using time-resolved photoluminescence. This method allows investigating recombination in semiconductor samples in order to develop quality of optoelectronic device. An additional goal was the method accommodation for low-energy-gap materials. The first chapter gives a brief intercourse into the basis of semiconductor physics. The key features of the investigated structures are noted. The usage area of the results covers saturable semiconductor absorber mirrors, disk lasers and vertical-external-cavity surface-emittinglasers. The experiment set-up is described in the second chapter. It is based on up-conversion procedure using a nonlinear crystal and involving the photoluminescent emission and the gate pulses. The limitation of the method was estimated. The first series of studied samples were grown at various temperatures and they suffered rapid thermal annealing. Further, a latticematched and metamorphically grown samples were compared. Time-resolved photoluminescence method was adapted for wavelengths up to 1.5 µm. The results allowed to specify the optimal substrate temperature for MBE process. It was found that the lattice-matched sample and the metamorphically grown sample had similar characteristics.

Non-Markovianity and Quantum Correlations in Qubit-Systems

In this Thesis I discuss the exact dynamics of simple non-Markovian systems. I focus on fundamental questions at the core of non-Markovian theory and investigate the dynamics of quantum correlations under non-Markovian decoherence. In the first context I present the connection between two different non-Markovian approaches, and compare two distinct definitions of non-Markovianity. The general aim is to characterize in exemplary cases which part of the environment is responsible for the feedback of information typical of non- Markovian dynamics. I also show how such a feedback of information is not always described by certain types of master equations commonly used to tackle non-Markovian dynamics. In the second context I characterize the dynamics of two qubits in a common non-Markovian reservoir, and introduce a new dynamical effect in a wellknown model, i.e., two qubits under depolarizing channels. In the first model the exact solution of the dynamics is found, and the entanglement behavior is extensively studied. The non-Markovianity of the reservoir and reservoirmediated-interaction between the qubits cause non-trivial dynamical features. The dynamical interplay between different types of correlations is also investigated. In the second model the study of quantum and classical correlations demonstrates the existence of a new effect: the sudden transition between classical and quantum decoherence. This phenomenon involves the complete preservation of the initial quantum correlations for long intervals of time of the order of the relaxation time of the system.

Influence of topography and surface chemistry on the wetting properties of TiO2-based ceramic coatings

Vätning av fasta ytor är ett viktigt fenomen i såväl naturen som i en lång rad av industriella tillämpningar. Det är allmänt känt att vätningen av en fast yta styrs av ytans kemi samt struktur. Målsättningen med avhandlingen var att studera hur kemisk heterogenitet och ytråhet på nanometernivå påverkar vätningsegenskaperna hos en fast yta. Ytorna som studerades var titandioxid-baserade kerama ytor som framställdes med hjälp av en sol-gel process. Vätningstudierna utfördes genom kontaktvinkelmätningar, vilket innebär att man mäter vinkeln som vätska/luft-gränsskiktet hos en vätskedroppe bildar mot en fast yta. Ytråheten hos materialen studerades främst genom atomkraftsmikroskopi (AFM). I AFM detekteras ytans struktur av en mycket skarp nål som skannar ytan. Resultaten i avhandlingen kunde framgångsrikt modelleras med existerande teorier för vätning av heterogena ytor.

Dialogue in the crisis of representation : realism and antirealism in the context of the conversation between theologians and quantum physicists in Göttingen 1949-1961

The aim of this study is to analyse the content of the interdisciplinary conversations in Göttingen between 1949 and 1961. The task is to compare models for describing reality presented by quantum physicists and theologians. Descriptions of reality indifferent disciplines are conditioned by the development of the concept of reality in philosophy, physics and theology. Our basic problem is stated in the question: How is it possible for the intramental image to match the external object?Cartesian knowledge presupposes clear and distinct ideas in the mind prior to observation resulting in a true correspondence between the observed object and the cogitative observing subject. The Kantian synthesis between rationalism and empiricism emphasises an extended character of representation. The human mind is not a passive receiver of external information, but is actively construing intramental representations of external reality in the epistemological process. Heidegger's aim was to reach a more primordial mode of understanding reality than what is possible in the Cartesian Subject-Object distinction. In Heidegger's philosophy, ontology as being-in-the-world is prior to knowledge concerning being. Ontology can be grasped only in the totality of being (Dasein), not only as an object of reflection and perception. According to Bohr, quantum mechanics introduces an irreducible loss in representation, which classically understood is a deficiency in knowledge. The conflicting aspects (particle and wave pictures) in our comprehension of physical reality, cannot be completely accommodated into an entire and coherent model of reality. What Bohr rejects is not realism, but the classical Einsteinian version of it. By the use of complementary descriptions, Bohr tries to save a fundamentally realistic position. The fundamental question in Barthian theology is the problem of God as an object of theological discourse. Dialectics is Barth¿s way to express knowledge of God avoiding a speculative theology and a human-centred religious self-consciousness. In Barthian theology, the human capacity for knowledge, independently of revelation, is insufficient to comprehend the being of God. Our knowledge of God is real knowledge in revelation and our words are made to correspond with the divine reality in an analogy of faith. The point of the Bultmannian demythologising programme was to claim the real existence of God beyond our faculties. We cannot simply define God as a human ideal of existence or a focus of values. The theological programme of Bultmann emphasised the notion that we can talk meaningfully of God only insofar as we have existential experience of his intervention. Common to all these twentieth century philosophical, physical and theological positions, is a form of anti-Cartesianism. Consequently, in regard to their epistemology, they can be labelled antirealist. This common insight also made it possible to find a common meeting point between the different disciplines. In this study, the different standpoints from all three areas and the conversations in Göttingen are analysed in the frameworkof realism/antirealism. One of the first tasks in the Göttingen conversations was to analyse the nature of the likeness between the complementary structures inquantum physics introduced by Niels Bohr and the dialectical forms in the Barthian doctrine of God. The reaction against epistemological Cartesianism, metaphysics of substance and deterministic description of reality was the common point of departure for theologians and physicists in the Göttingen discussions. In his complementarity, Bohr anticipated the crossing of traditional epistemic boundaries and the generalisation of epistemological strategies by introducing interpretative procedures across various disciplines.

Non-Markovian Dynamics in Continuous Variable Quantum Systems

The present manuscript represents the completion of a research path carried forward during my doctoral studies in the University of Turku. It contains information regarding my scientific contribution to the field of open quantum systems, accomplished in collaboration with other scientists. The main subject investigated in the thesis is the non-Markovian dynamics of open quantum systems with focus on continuous variable quantum channels, e.g. quantum Brownian motion models. Non-Markovianity is here interpreted as a manifestation of the existence of a flow of information exchanged by the system and environment during the dynamical evolution. While in Markovian systems the flow is unidirectional, i.e. from the system to the environment, in non-Markovian systems there are time windows in which the flow is reversed and the quantum state of the system may regain coherence and correlations previously lost. Signatures of a non-Markovian behavior have been studied in connection with the dynamics of quantum correlations like entanglement or quantum discord. Moreover, in the attempt to recognisee non-Markovianity as a resource for quantum technologies, it is proposed, for the first time, to consider its effects in practical quantum key distribution protocols. It has been proven that security of coherent state protocols can be enhanced using non-Markovian properties of the transmission channels. The thesis is divided in two parts: in the first part I introduce the reader to the world of continuous variable open quantum systems and non-Markovian dynamics. The second part instead consists of a collection of five publications inherent to the topic.

Episodes in carbohydrate chemistry : from β-linked mannosides to glycoconjugates

Carbohydrates are one of the most abundant classes of biomolecules on earth. In the initial stages of research on carbohydrates much effort was focused on investigation and determination of the structural aspects and complex nature of individual monosaccharides. Later on, development of protective group strategies and methods for oligosaccharide synthesis became the main topics of research. Today, the methodologies developed early on are being utilized in the production of carbohydrates for biological screening events. This multidisciplinary approach has generated the new discipline of glycobiology which focuses on research related to the appearance and biological significance of carbohydrates. In more detail, studies in glycobiology have revealed the essential roles of carbohydrates in cell-cell interactions, biological recognition events, protein folding, cell growth and tumor cell metastasis. As a result of these studies, carbohydrate derived diagnostic and therapeutic agents are likely to be of growing interest in the future. In this doctoral thesis, a journey through the fundamentals of carbohydrate synthesis is presented. The research conducted on this journey was neither limited to the study of any particular phenomena nor to the addressing of a single synthetic challenge. Instead, the focus was deliberately shifted from time to time in order to broaden the scope of the thesis, to continue the learning process and to explore new areas of carbohydrate research. Throughout the work, several previously reported synthetic protocols, especially procedures related to glycosylation reactions and protective group manipulations, were evaluated, modified and utilized or rejected. The synthetic molecules targeted within this thesis were either required for biological evaluations or utilized to study phenomena occuring in larger molecules. In addition, much effort was invested in the complete structural characterization of the synthesized compounds by a combination of NMR spectroscopic techniques and spectral simulations with the PERCH-software. This thesis provides the basics of working with carbohydrate chemistry. In more detail, synthetic strategies and experimental procedures for many different reactions and guidelines for the NMR-spectroscopic characterization of oligosaccharides and glycoconjugates are provided. Therefore, the thesis should prove valuable to researchers starting their own journeys in the ever expanding field of carbohydrate chemistry.