This work provides an insight into how the molecular interactions influence macroscale properties of two materials: swelling clay and oil shale. Swelling clays cause enormous damage to infrastructure: buildings, roads, and bridges. Understanding the mechanisms are essential to prevent the detrimental effects and use of these clays for engineering applications. Our group studied the effect of fluid polarity on sodium montmorillonite (Na-MMT) swelling clay mineral using molecular modeling and experiments for bridging the molecular level behavior with the microstructure, swelling pressure, permeability, and compressibility. Various polar fluids (Dielectric Constant 110 to 20) found in landfill leachates are used. Our molecular dynamics (MD) simulations show that the nonbonded interactions of Na-MMT with polar fluids are higher than with low and medium polar fluids. These results are consistent with the results from Fourier transform infrared (FTIR) spectroscopy experiments. The polarity of the fluids and the fluid content influence the interlayer spacing, interlayer modulus, nonbonded interactions, and conformation as well as the shear strength parameters, the angle of internal friction (φ) and cohesion (c). Furthermore, the unconfined compressive strength experiments are used to evaluate the undrained cohesion at various swelling level. The nanomechanical properties, the modulus of elasticity (E) and hardness (H), of the undisturbed dry and saturated Na-MMT at various level of swelling are evaluated using nanoindentation experiments for the first time. The undrained cohesion, modulus of elasticity, and hardness decrease with increase in swelling level. Swelling controls the microstructure of Na-MMT clay, and the clay particles breakdown into smaller sizes with increase in swelling level. The Green River Formation located in the United States is the richest oil shale deposit in the world. Oil shale contains clay minerals, bitumen, and kerogen—a precursor to crude oil. A three-dimensional (3D) kerogen model is built from seven fragments, and the interactions of kerogen with Na-MMT is investigated using MD simulations to understand how the kerogen is bound to the clay mineral. The nonbonded interactions between Na-MMT and kerogen as well as among kerogen fragments are found. This work seeks to develop new methods to extract kerogen economically and efficiently. / Department of Energy (DoE) / Mountain Plains Consortium (MPC) / North Dakota Established Program to Stimulate Competitive Research (ND EPSCoR)

1 Abstract Charles University, Faculty of Pharmacy in Hradci Králové Department of: Department of Pharmaceutical Technology Supervisor: Doc. PharmDr. Zdeňka Šklubalová, Ph. D. Consultant PharmDr. Karel Palát, CSc., Mgr. Žofie Trpělková Student: Martina Litošová Title of Thesis: Homogenization of powder blends using a Turbula mixer. In this experimental work, the influencing of the homogeneity of the powder mixture of acetylsalicylic acid (ASA) and microcrystalline cellulose (Avicel PH102) due to the rotational speed of the mixing container in a range of 23−101 rpm, and the mixing time was studied using the Turbula shaker mixer. Within time interval 2-62 minutes, the content of ASA in samples was measured by near-infrared spectrometry. The expression of standard deviation was used to evaluate the homogeneity of samples. The best results were detected at a rotational speed of 34 rpm within time interval of 14−30 min.

Charles University, Faculty of Pharmacy in Hradci Králové Department of: Pharmaceutical technology Supervisor: doc. PharmDr. Zdeňka Šklubalová, Ph.D. Consultant: Mgr. Žofie Trpělková Student: Aneta Mrázková Title of Thesis: The study of influence of the measurement method on static angle of repose of free-flowable excipients. Good flow and consolidation properties of powders represent significant characteristics of pharmaceutical excipients They are important for manufacturing of powders into solid dosage forms. Flow behavior of 6 free flowing excipients was evaluated in this diploma thesis. The main target was a study of the influence of the masurement method and the orifice size of a conical hopper on static angle of repose (AOR). The automatic tester and the prototype for measuring AOR having orifice sizes in a range of 6-15 mm were used for the measurement. A significant difference between the results of these two methods (P <0.01) was observed. The decrease in AOR was detected when increased the orifice diameter, the effect was significant (P <0.01) only in automatic tester for two out of six measured powders. Surprisingly, the significant influence of the orifice size on AOR was registered for a sweetener Palatinose with protype equipment.

Studies completed recently have shown that desorption of methane results in a change in the matrix volume of coal thus altering the permeability of, and production rates from, coalbed methane (CBM) reservoirs. An accurate estimation of different coal compressibilities is, therefore, critical in CBM operations in order to model and project gas production rates. Furthermore, a comprehensive knowledge of the dynamic permeability helps in understanding the unique feature of CBM production, an initial negative gas decline rate. In this study, different coal compressibility models were developed based on the assumption that the deformation of a depleting coalbed is limited to the vertical direction, that is, the reservoir is under uniaxial strain conditions. Simultaneously, experimental work was carried out replicating these conditions. The results showed that the matrix volumetric strain typically follows the Langmuir-type relationship. The agreement between the experimental results and those obtained using the proposed model was good. The proposed volumetric strain model successfully isolated the sorption-induced strain from the strain resulting from mechanical compression. It, therefore, provides a technique to integrate the sorption-induced strain alone into different analytical permeability models. The permeability variation of coal with a decrease in pore pressure under replicated in situ stress/strain conditions was measured. The results showed that decreasing pore pressure resulted in a significant decrease in horizontal stress and increased permeability. The permeability increased non-linearly with decreasing pore pressure, with a small increase in the high pressure range, increasing progressively as the pressure dropped below a certain value. The experimental results were also used to test the proposed coupled sorption-induced strain model and several analytical permeability models. One of the commonly used models overestimated the permeability increase between 200 and 900 psi. The other two models were able to predict the permeability trend with constant cleat compressibility although the values used for the two models were different. Finally, the coupled strain and permeability models were employed to validate the field observed permeability increase data. The results indicated that the coupled models can predict the permeability trend with accuracy as long as the input parameters used are reasonable. The technique can thus serve as a particularly powerful tool for new CBM regions with limited production data since it only requires the basic adsorption data and mechanical properties and both are typically available. However, the physical meaning of the cleat compressibility term used in the permeability models needs to be clarified to ensure that its effect is not counted twice.

Results are shown on page 47 in a table. / Master of Science

Conclusions (1) Water 1s a knock suppressor. (2) Water does not act as an anti-detonant by slowing down the rate of flame propagation, but merely removes a portion of the heat of combustion. (3) Increasing the compression ratio requires a decrease in spark advance. / Master of Science

The predictive design of fuel injection hardware used for active combustion control is not well established in the gas turbine industry. The primary reason for this is that the underlying mechanisms governing the flow rate authority downstream of the nozzle are not well understood. A detailed investigation of two liquid fuel flow modulation configurations is performed in this thesis: a piston and a throttle-valve configuration. The two systems were successfully built with piezoelectric actuation to drive the prime movers proportionally up to 800 Hz. Discussed in this thesis are the important constituents of the fuel injection system that affect heat release authority: the method of fuel modulation, uncoupled dynamics of several components, and the compressibility of air trapped in the fuel line. Additionally, a novel technique to model these systems by way of one-dimensional, linear transmission line acoustic models was developed to successfully characterize the principle of operation of the two systems. Through these models, insight was gained on the modes through which modulation authority was dissipated and on methods through which successful amplitude scaling would be possible. At high amplitudes, it was found that the models were able to successfully predict the actual performance reasonably well for the piston device. A proportional phase shifting controller was used to test the authority on a 40-kW rig with natural longitudinal modes. Results show that, under limited operating conditions, the sound pressure level at the limit cycle frequency was reduced by about 26 dB and the broadband energy was reduced by 23 dB. Attenuation of the fuel pulse at several combustor settings was due to fluctuating vorticity and temporal droplet distribution effects. / Master of Science

M.S.

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