This project considers the diffusion of water molecules through a cellular medium in which the cells are modeled by square compartments placed symmetrically in a square domain. We assume the diffusion process is governed by the 2D diffusion equations and the solution is provided by implementing the Crank-Nicolson scheme. These results are verified and illustrated to agree well with the finite element method using the Comsol Multiphysics package. The model is used to compute the values of the apparent diffusion coefficient, (ADC) which is a measure that is derived from diffusion weighted MRI data and can be used to identify, e.g., regions of ischemia in the brain. With our model, it is possible to examine how the value of the apparent diffusion coefficient is affected whenever the extracellular space is varied. We observe that the average distance that the water molecules travel in a definite time is highly dependent on the geometrical properties of the cellular media. / UOIT

In this study, molecular dynamics (MD) simulations was employed to investigate (5,5), (10,10) single-walled nanocoils and (5,5)@(10,10) double-walled carbon nanocoils. The study can be arranged into two parts¡G In part I: Investigate the mechanical properties of (5,5), (10,10) single-walled nanocoils and (5,5)@(10,10) double-walled carbon nanocoils. The second reactive empirical bond order (REBO) potential was employed to model the interaction between carbon atoms. The contours of atomic slip vector and sequential slip vector were used to investigate the structural variations at different strains during the tension process. The yielding stress, maximum tensile strength, and Young¡¦s modulus were determined from the tensile stress-strain profiles. The results show that the nanocoils have superelastic characteristics to the carbon nanotube in the same tube diameter. In part II: Investigate the diffusion behavior of water molecules confined inside narrow (5,5) and (10,10) carbon nanocoils under different tensile strains. The condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) potential was employed to model the interaction between carbon-carbon atoms¡Acarbon atoms-water molecules and water-water molecules. To analysis the kinetic behavior of water molecules in two carbon nanocoils, the diffusion coefficients, square displacement (SD) and mean square displacement (MSD) of water molecules were calculated. The results show that diffusion coefficient of water will increase with the strains of carbon nanocoils. However, the diffusion coefficient has a significant decrease in a large strain due to the structural deformation of carbon nanocoils. The diffusion behaviors of water inside the (5,5) and (10,10) carbon nanotubes were also investigated to compare the results in (5,5) and (10,10) carbon nanotubes. Our results indicate that two carbon nanocoils have a lower diffusion coefficient of water than that of carbon nanotubes because the geometry of carbon nanocoil is easily to block up the diffusion of water molecules.

To describe the diffusion of atoms in the crystal lattice of a metal, we use the statistical model, which was previously well tested for the description of thermionic emission [1]. Atoms in the crystal lattice of a metal are held by large attractive forces, therefore the potential energy of moving, i.e. diffusing atoms is greater than the potential energy of the atoms of the crystal lattice by the value of u — the activation energy of the diffusion process.

Degradace půdy zasolováním, zvyšující se teplota a následný úbytek mnonžství srážek v posledních letech vedou k rozšiřování aridních a semi-aridních oblastí (v současnosti pokrývají třetinu pevniny Země). Navíc představují globální environmentální problémy, které, pokud se nebudou správně řešit, můžou vést k vážné celosvětové krizi. V této diplomové práci jsme propojili tato témata a zaměřili se na lepší porozumění role sodných kationtů na vazbu vody v půdní organické hmotě v aridních a semi-aridních podmínkách. Náš cíl byl prozkoumat proces vzniku a stabilitu vodních molekulových můstků a vodních-kationických můstků v půdní organické hmotě, sílu vazby a množství vázáné vody v půdě za využití diferenční kompenzační kalorimetrie. Nasycení sodnými kationty bylo studováno ve dvou koncentračních oblastech. Na simulaci přirozených podmínek v půdách bylo použito nasycení vazebných míst sodnými kationty do 100% a nasycení nad 100% reprezentovalo vysoce zasolené půdy. Výsledky potvrdily význam schopnosti půdy získávat vodu ze vzdušné vlhkosti, podíl vody v půdě vzrůstal s relativní vlhkostí. Vyšší podíl vody v půdě pak způsoboval snížení síly vazebných interakcí, což bylo interpretováno jako fakt, že rovnováha mezi půdní a vzdušnou vlhkostí vede k optimální vlhkost půdy. Přítomnost sodných kationtů ve vzorcích do nasycení 100% měla na množství vody zanedbatelný vliv, ale v přesycených vzorcích umožňovala navázání většího množství vody. V přesycených vzorcích bylo také pozorováno zvýšení síly vazebných interakcí mezi půdou a vodou, což vede k její větší zádrži. Molekulové můstky byli stabilnější ve vzorcích, které obsahovaly Na+. Nejvyšší stabilita byla pozorována u 10% nasycených vzorcích, další zvyšování Na-saturace pak již vedlo k snižování stability molekulových můstků. Hlavním výstupem práce je, že tvorba vodních-kationických můstků stabilizuje půdní strukturu a že má vlyv na sílu a množství vody vázané v půdě, což představuje klíčové aspekty kvality půdy. Je potřebný rozsáhlejší výskum tohoto tématu, aby získané výsledky pomohli optimalizovat půdní manažment v aridních oblastech a také v ostatních oblastech, kde dochází k degradaci půdy.

Peatlands are considered to be valuable ecosystems on the Planet and play an important role in many processes globally likewise and in the landscape. They are important for maintaining a global biodiversity, play an important role in landscape hydrology and can be a source of drinking water. They can help minimize floods and contribute to climate change mitigation. The peat bogs are one of the largest terrestrial carbon reservoirs. They have been storing carbon for centuries. Many of peat functions are affected due to human activities. It can result into release of greenhouse gases into atmosphere and the excretion of organic carbon into watercourses. The subject of the thesis is understanding of the mechanisms of water binding in peat and exploring possible dependencies within the depth profile of the peatlands using thermal analytical methods, more preciously using thermogravimetry (TG) and differential scanning calorimetry (DSC). The stability of water molecule bridge (WaMB) was investigated. It was found out that the minimum temperature required for WaMB abatement decrease and the whole structure becomes less stable with increasing peat layer depth. Water release processes were evaluated with the meaning of the TGA measurements. A decreasing trend in the degradation of thermolabile substances and an increasing trend in thermostable substances within the peat profile were observed.

Platinum nanoparticles pose a risk to environmental compartments. The aim of this diploma thesis is to conduct research on the influence of platinum nanoparticles in a wide range of concentrations on soil properties at different humidities. Specifically, it is about influencing the stability of water molecular bridges, the content of aliphatic crystallites, the retention capacity of water in the soil and the strength of water binding. Furthermore, the amount of nanoparticles sorbed on the soil was also measured. These indicators give us more information about the influence of platinum nanoparticles on evapotranspiration and soil deterioration. Methods of thermal analysis (differential scanning calorimetry) and optical methods (atomic absorption spectrometry) were used for these researches. The theoretical part of the work is devoted to a comprehensive introduction to platinum and its nanoparticles, as well as aqueous molecular bridges. It has been found that 200 nm platinum nanoparticles affect the strength of aqueous molecular bridges, have no effect on aliphatic crystallite content, have minimal effect on soil water retention, and that the water bond strength decreases due to platinum nanoparticles at high relative humidity. With 200 nm platinum nanoparticles, complete adsorption to soil occurs over the entire concentration range. With 3 nm nanoparticles, the soil is supersaturated at higher concentrations and larger amounts are not adsorbed. The results show that the larger the size of the platinum nanoparticles, the lower the negative effect on evapotranspiration and soil function itself.

No description available.

[pt] Este estudo trata de processos da fragmentação molecular de água no estado gasoso pelo impacto de feixes energéticos de fótons, H+ e Li3+. As seções de choque absolutas de ionização foram obtidas para os feixes de Li3+, H+ e de fótons. As seções de choque do canal de captura eletrônica, obtidas para o feixe de Li3+, foram investigadas visando determinar as diferenças na fragmentação molecular induzidas pelo processo de transfêrencia de carga ao projétil. O intervalo de energia utilizado nas medidas com o feixe de Li3+ foi de 750 a 5800 keV, enquanto para o feixe de prótons foi selecionada a regiao de energia entre 300 até 2000 keV, mantendo uma faixa de velocidades similar. No caso dos fótons, as fragmentações foram medidas no intervalo de energia de 38 a 170 eV. Para a obtenção dos valores de seção de choque de ionização e de captura, foi aplicado um método para a correção do número de eventos simples (íon + neutro) e pares iônicos. A partir desse método foi possível avaliar a influência desta correção nos valores de seção de choque de ionização. A partir dos valores de frações de fragmentação por impacto de prótons foram desenvolvidas curvas teóricas de seção de choque para produção dos pares iônicos H++OH+ e H++O+. Os resultados obtidos de seção de choque de ionização de pares iônicos foram determinados a partir de resultados teóricos de seções de choque de produção dos fragmentos OH+, O+ e H+ disponíveis na literatura. Os resultados foram comparados e concordam com os valores experimentais para impacto de prótons, obtidos neste trabalho, e com dados para impacto de elétrons disponíveis na literatura. / [en] This study aims to contribute for the understanding of the water molecule multiple ionization by impact of photons, protons and Li3+ ions. The technique selected for such research is Time-of-Flight Spectroscopy of the ions produced as a consequence of the molecular dissociation. Absolute and partial ionization cross sections are obtained for impact with each of these three projectiles. For Li3+ beam, absolute and partial capture cross sections are also obtained. The energy range employed was 38-170 eV for photons beams, 300-2000 keV for H+ beams and 750 up to 5800 keV for Li3+ beams. Corrections for ionization cross section determination are usually necessary. Methods for this were developed and applied to the current data. Values for these corrections are presented and discussed. The obtained results are compared with literature data, exhibiting unexpected features. As an example, the production rates of OH+ and H+ fragments by two beams (photons and electrons) having a very different nature are very similar behavior. The data from the water molecule fragmentation by H+ beam enabled the determination of fragmentation factors. The knowledge of these factors made possible to calculate, using a method developed in this work and also theoretical data from literature based on production data of OH+, O+ and H+, new theoretical curves concerning pair production (H+ + OH+ and H+O+).

Les détails du mécanisme d’une réaction acidobasique sont encore nébuleux au sein de la communauté scientifique. Les résultats présentés dans cet ouvrage suggèrent un modèle mécanistique général basé sur la théorie de l’état de transition pour une réaction acidobasique en milieu aqueux. Ce modèle est proposé après l’analyse méticuleuse de 56 simulations mettant en avant-plan une réaction de transfert de proton entre le phénol et l’acétate dans l’eau. Cette réaction passe par différents nombres d’acteurs, incluant l’acide, la base et le nombre de molécules d’eau impliquées dans le transfert. Ce modèle général regroupe de nombreux mécanismes par lesquels le transfert de proton survient. Il s’agit notamment de procédés impliquant différents nombres de molécules d’eau intermédiaires (1, 2, 3, 4 ou 5), mais aussi des cas où l’acide entre en contact direct avec la base et des cas où la déprotonation de l’acide semble indépendante de la base. Cette proposition présente aussi une nouvelle définition quantitative des mécanismes concerté et séquentiel jusqu’ici différenciés qualitativement dans la littérature. / The details of the acid-base reaction mechanism are still rather vague among the scientific community. The results shown in this document suggest a general mechanism predicated on the transition state theory for the acid-base reaction in an aqueous environment. This model is offered after a meticulous analysis of 56 computational simulations presenting a proton transfer reaction between a phenol derivative and the acetate ion in water. The number of actors greatly varies from one reaction to another, including the acid, the base and the numerous water molecules engaged in the transfer. This general model encompasses many sub-mechanisms leading to the proton transfer completion. Mostly, the processes involve different amounts of bridging water molecules (1, 2, 3, 4 or 5). Yet, it also showcases scenarios where the acid interacts directly with the base and some situations where the acid deprotonation seems to behave independently from the base. This proposal further offers a new, quantitative distinction between the concerted and sequential mechanisms rather than the until-now qualitative description in the literature.