Une étude théorique ab initio des structures électroniques des molécules Diatomiques polaires BN, SiN et LaH dans la représentation 2s+1Λ(+/-)Ont été effectués par la méthode du champ auto-cohérent de l'espace Actif complet (CASSCF), suivie par l'interaction de la configuration multiréférence (MRSDCI). La correction de Davidson, notée (MRSDCI+ Q), a ensuite été appliquée pour rendre compte de clusters ou agrégats quadruples non liés. L'ensemble de l'espace de configuration de CASSCF a été utilisé comme référence dans le calcul MRCI, qui a été effectués en utilisant le programme de calcul de chimie physique MOLPRO et en tirant parti de l'interface graphique Gabedit. Quarante-deux de plus bas états électroniques dans la représentation 2s+1Λ(+/-)au-dessous de 95000 cm-1 ont été étudiés de la molécule BN. Alors que vingt-huit états électroniques dans les représentations 2s+1Λ(+/-) jusqu'à 70000 cm-1 de la molécule de SiN ont été étudiés. D'autre part, les vingt-quatre bas états électroniques de LaH dans les représentations 2s+1Λ(+/-) au-dessous de 70000 cm-1 ont été étudiées par deux méthodes différentes et en prenant en considération l'effet des spin-orbite de la molécule LaH et nous avons observé la division énergétique des huit états électroniques. Les courbes d'énergie potentielle ont été construites avec la fréquence co-harmonique ωe, la distance internucléaire de l'équilibre re, les constantes de rotation Be. L'énergie électronique par rapport à l'état fondamentale Te a été calculé pour les états électroniques considérés comme des BN, SiN et la molécule LaH respectivement. En utilisant l'approche des fonctions canoniques, les valeurs propres Ev, les constantes rotationnelles Bv, la constante de distorsion centrifuge Dv et les abscisses des points de retournement Rmin and Rmax ont été calculés pour les états électroniques au niveau de vibration v=51 pour LaH molécule. Dix-huit et neuf états électroniques ont été étudiées pour la molécule BN et SiN respectivement. Pour LaH, vingt-trois états électroniques de la molécule LaH et l'effet de spin-orbite de molécule LaH sont donnés ici pour la première fois. La comparaison avec les données expérimentales et théoriques pour la plupart des constantes calculées démontre une très bonne précision. Enfin, ces résultats devraient ainsi mener à des études expérimentales plus poussées pour ces molécules. Nos résultats ont été publiés dans le Canadian Journal of Chemistry, Journal of Quantitative Spectroscopy and Radiative Transfer, nous avons deux autres articles en préparation à soumettre. / In the present work a theoretical investigation of the lowest molecular states of BN, SiN and LaH molecule, in the representation 2s+1Λ(+/-), has been performed via complete active space self-consistent field method (CASSCF) followed by multireference single and double configuration interaction method (MRSDCI). The Davidson correction noted as (MRSDCI+Q) was then invoked in order to account for unlinked quadruple clusters. The entire CASSCF configuration space was used as a reference in the MRCI calculation which has been performed via the computational chemistry program MOLPRO and by taking advantage of the graphical user interface Gabedit. Forty-two singlet, triplet, and quintet lowest electronic states in the 2s+1Λ(+/-) representation below 95000 cm-1 have been investigated of the molecule BN. While twenty-eight electronic states in the representation2s+1Λ(+/-)up to 70000 cm-1 of the SiN molecule have been investigated.On the other hand the Twenty four low-lying electronic states of LaH in the representation 2s+1Λ(+/-) below 35000 cm-1 have been studied by two different methods and by taking into consideration the spin orbit effect of the molecule LaH we give in the energy splitting of the eight electronic states. The potential energy curves (PECs) together with the harmonic frequency ωe, the equilibrium internuclear distance re, the rotational constants Be and the electronic energy with respect to the ground state Te have been calculated for the considered electronic states of BN, SiN and LaH molecule respectively. Using the canonical functions approach, the eigenvalues Ev, the rotational constants Bv ,the centrifugal distortion constants Dv and the abscissas of the turning points Rmin and Rmax have been calculated for electronic states up to the vibrational level v =51 for LaH molecule.Eighteen and Nine electronic states have been investigated here for the first time for the molecules of BN and SiN respectively, while for LaH, news results are performed for twenty three electronic states of LaH molecule and the spin-orbit effect of LaH molecule is given here for the first time. A comparison with experimental and theoretical data for most of the calculated constants demonstrated a very good accuracy. Finally, we expect that the results of our work should invoke further experimental investigations for these molecules. Our results have been published in Canadian journal of chemistry, Journal of Quantitative Spectroscopy and Radiative Transfer and we have two other papers in preparation to submit.

The subject of this dissertation is a theoretical and experimental study of electromagnetic and acoustic emission generated in the course of crack formation in solid dielectric materials. Theoretical part of this work is focused on the electromagnetic emission method, because it is related to a number of unsolved problems in the field of generated emission signals measurement, as well as in the field of the correct interpretation of obtained experimental data. Consequently, issues of emission signals detection by capacitance sensors and the transformation of crack primary parameters on the measured variables within the proposed transfer system have been dealt with. The results in this area were an extension of application range of the electromagnetic emission method on composite materials (especially on fiber reinforced polymer composites), identification and evaluation of the most significant emission sources in investigated composites and developing a methodology for evaluating of the crack primary parameters based on the measured emission signals waveforms in time and frequency domain. The experimental part of this dissertation was focused on a complex methodology for emission signals (including data from additional sensors) continual recording, processing and evaluation and for monitoring the response of stressed material to an applied mechanical load in real-time. Partial results from different research areas were also implemented into this methodology. This included the detection of emission signals, design and implementation of the appropriate measuring apparatus, analysis of measured signals in the time and frequency domain and advanced methods for processing and evaluation of measured data.

In the first part of the thesis, the molecular structure and electronic properties of phospholipids at the single molecule level and also for a monolayer structure are investigated via ab initio calculations under different degrees of hydration. The focus of the study is on phosphatidylcholines, in particular dipalmitoylphosphatidylcholine (DPPC), which are the most abundant phospholipids in biological membranes. Upon hydration, the phospholipid shape into a sickle-like structure. The hydration dramatically alters the surface potential, dipole and quadrupole moments of the lipids, and probably guides the interactions of the lipids with other molecules and the communication between cells. The vibrational spectrum of DPPC and DPPC-water complexes are completely assigned and it is shown that water hydrating the lipid head groups enables efficient energy transfer across membrane leaflets on sub-picosecond time scales. Moreover, the vibrational modes and lifetimes of pure and hydrated DPPC lipids, at human body temperature, are estimated by performing ab initio molecular dynamics simulations. The vibrational modes of the water molecules close to the head group of DPPC are active in the frequency range between 0.5 - 55 THz, with a peak at 2.80 THz in the energy spectrum. The computed lifetimes for the high-frequency modes agree well with recent data measured at room temperature, where high-order phonon scattering is not negligible. The structure and auto-ionization of water at the water-phospholipid interface are investigated by ab initio molecular dynamics and ab initio Monte Carlo simulations using local density approximation and generalized gradient approximation for the exchange-correlation energy functional. Depending on the lipid head group, strongly enhanced ionization is observed, leading to dissociation of several water molecules into H+ and OH- per lipid. The results can shed light on the phenomena of the high proton conductivity along membranes that has been reported experimentally. In the second part of the thesis, Monte Carlo simulations of the lipid bilayer, on the basis of a coarse grained model, are performed to gain insight into the mechanical properties of planar lipid bilayers. By using a rescaling method, the Poisson's ratio is calculated for different phases. Additional information on the bending rigidity, determined from height fluctuations on the basis of the Helfrich Hamiltonian, allows for calculation of the Young's modulus for each phase. In addition, the free energy barrier for lipid flip-flop process in the fluid and gel phases are estimated. The main rate-limiting step to complete a flip-flop process is related to a free energy barrier that has to be crossed in order to reach the center of the bilayer. The free energy cost for performing a lipid flip-flop in the gel phase is found to be five times greater than in the fluid phase, demonstrating the rarity of such events in the gel phase. Moreover, an energy barrier is estimated for formation of transient water pores that often precedes lipid translocation events and accounts for the rate-limiting step of these pore-associated lipid translocation processes.

Antenna implants are used to establish a telemetry link to enable wireless data transfer, suitable for telemedicine and other medical applications. Inbody environments with water-based tissues lead to severe power absorption, making signal strength and radiation efficiency challenging yet central performance aspects of antenna implants. Fundamental performance limits exist regarding radiation efficiency; however, these limits consider theoretically ideal Hertzian dipoles. A semi-analytical model is used to evaluate the feasibility of previously determined fundamental bounds and the optimal dipole solution, both with respect to physical necessities of finite material conductivity and antenna size. This study uses a spherical model to represent a simplified in-body environment with various phantom compositions. Furthermore, the study focuses on implants operating within the Medical Implant Communication System (MICS) frequency band, but models and methods are not restricted to the considered frequency. The work contributes to the field of implantable antennas in several aspects; evaluating the feasibility of fundamental bounds, establishing more realistic performance limits, and determining the optimal dipole solution with respect to radiation efficiency. Other findings are presented in related areas, particularly concerning conductor loss and evaluation of the impedance for antennas inside a high-loss phantom. Moreover, the work presents a suggested method to measure electrically small magnetic dipole antennas. Methods and models are documented in a substantial theoretical derivation, and findings are verified using independent methods. Neglecting necessary antenna aspects like finite size and conductivity can lead to faulty conclusions on implant performance. Providing a more realistic performance target helps predict the performance of realistic antenna designs. Ultimately, increased knowledge of implanted antennas simplifies the design process to achieve high-performance implants. / Antennimplant används för att etablera en telemetrilänk som möjliggör trådlös dataöverföring, exempelvis användbart inom telemedicin och andra medicinska tillämpningar. Vattenbaserade kroppsmiljöer resulterar i kraftig absorption, vilket implicerar att signalstyrka samt strålningseffektivit blir utmanande men även centrala prestanda egenskaper för antennimplnatat. Det existerar fundamentala prestandabegränsningar för strålningseffektivitet, men dessa gränser är etablerade med hänsyn till teoretiskt ideala elementära dipoler. En semi-analytisk modell används för att utvärdera rimligheten av tidigare begränsningar samt den optimala dipolen, bägge med hänsyn till nödvändiga aspekter som ändlig konduktivitet och antennstorlek. Denna studie använder en sfärisk modell för att representera en simplifierad kroppslig miljö med olika vävnadskompositioner. Studien fokuserar på antennimplantat inom frekvensbandet dedikerat för Medical Implant Communication System (MICS) enheter, men modeller och metoder är typiskt inte begränsade inom omnämnt band. Arbetet bidrar till området för implanterbara antenner i flera aspekter; att utvärdera rimligheten av fundamentala gränser, fastställa mer realistiska prestandagränser samt bestämma den optimala dipolen med avseende på strålningseffektivitet. Andra resultat presenteras inom relaterade aspekter som metallförlust och utvärdering av en antenns last eller ingångs impedans inuti sfäriska och kroppsliga miljöer. Dessutom presenteras en metod för att mäta elektriskt små magnetiska dipoler. Metoder och modeller är dokumenterade eller demonstrerade via härledning, och centrala resultat har verifieras med oberoende metoder. Att förbise nödvändiga aspekter som ändlig storlek och konduktivitet kan leda till felaktiga slutsatser gällande prestanda. Däremot, att fastställa en mer realistisk gräns bidrar till att förutsäga prestandan i realistiska tillämpningar. I slutändan så resulterar ökad kunskap i en simplifierad designprocess som underlättar i strävan till att uppnå högpresterande antennimplantat.