In gas-solid fluidized beds, the generation of electrostatic charges due to continuous contacts between fluidizing particles, and the particles and the fluidization vessel wall, is unavoidable. Industrial operations, such as the production of polyethylene, are susceptible to significant operational challenges caused by electrostatics including reactor wall fouling, a problem known as “sheeting”. The formation of particle sheets can require shutdown periods for clean-up which results in significant economic losses. To gain a better understanding of the underlying mechanisms of electrostatic charging in gas-solid fluidized beds, in an attempt to eliminate or minimize this problem, a pilot-scale pressurized gas-solid fluidization system was designed and built, housing an online electrostatic charge measurement technique consisting of two Faraday cups. The system permits the study of the degree of particle wall fouling at pressures and temperatures up to 2600 kPa and 100°C, respectively, and gas velocities up to 1 m/s (covering a range including turbulent flow regime). The system also allowed, for the first time, the measurement of the fluidizing particles’ mass, net charge and size distribution in various regions of the bed, especially those related to the wall coating under the industrially relevant operating conditions of high pressures and gas velocities. Experimental trials were carried out using polyethylene resin received from commercial reactors to investigate the influence of pressure and gas velocity on the bed hydrodynamics and in turn, the degree of bed electrification. Mechanisms for particle charging, migration and adherence to the column wall were proposed. The size distribution of the gas bubbles shifted towards smaller bubbles as the operating pressure was raised. Thus, higher pressures lead to greater mixing within the bulk of the bed and resulted in a higher degree of particle wall fouling. Moreover, the extent of wall fouling increased linearly with the increase in gas velocity and as the bed transitioned to turbulent regime, due to the increase in particle-wall contacts. Bipolar charging was observed especially within the wall coating with smaller particles being negatively charged. Overall, particle-wall contacts generated negatively charged particles resulting in a net negative charge in the bed, whereas particle-particle contacts generated positively and negatively charged particles resulting in no net charge when entrainment was negligible. The formation of the wall layer and its extent was influenced by the gravitational and drag forces balancing the image force and Coulomb forces (created by the net charge of the bed and the metallic column wall as the attraction between oppositely charged particles).

The use of ferroelectric negative capacitance (NC) has been proposed as a promising way to reduce the power dissipation in nanoscale devices [1]. According to single-domain (SD) Landau theory, a hysteresis-free NC state in a ferroelectric might be stabilized in the presence of depolarization fields below a certain critical film thickness tF, SD. However, it is well-known that depolarization fields will cause the formation of domains in ferroelectrics to reduce the depolarization energy [2], which is rarely considered in the literature on NC [3]. The improvident use of SD Landau theory to model NC devices seems to be the main reason for the large discrepancy between experimental data and the current theory [4]. Here, we will show by simulation how anti-parallel domain formation can strongly limit the stability of the NC state in a metal-ferroelectric-insulator-metal (MFIM) structure, which is schematically shown in Fig. 1.

<p>Multiple industry applications, including combustion, flow control, and medicine, have leveraged nanosecond pulsed plasma (NPP) discharges to create plasma generated reactive species (PGRS). The PGRS are essential to induce plasma-assisted mechanisms, but the rate of generation and permanence of these species remains complex. Many of the mechanisms surrounding plasma discharge have been discovered through experiments, but a consistent challenge of time scales limits the plasma measurements. Thus, a well-constructed model with experimental research will help elucidate complex plasma physics. The motivation of this work is to construct a feasible physical model within the additional numerical times scale limitations and computational resources. This thesis summarizes the development of a one-moment fluid model for NPP discharges, which are applied due to their efficacy in generating ionized and excited species from vacuum to atmospheric pressure. </p><p>From a pulsed power perspective, the influence of pulse parameters, such as electric field intensity, pulse shape and repetition rate, are critical; however, the effects of these parameters on PGRS remain incompletely characterized. Here, we assess the influence of pulse conditions on the electric field and PGRS computationally by coupling a quasi-one-dimensional model for a parallel plate geometry, with a Boltzmann solver (BOLSIG+) used to improve plasma species characterization. We first consider a low-pressure gas discharge (3 Torr) using a five-species model for argon. <a>We then extend to a 23 species model with a reduced set of reactions for air chemistry remaining at low pressure.</a> The foundations of a single NPP is first discussed to build upon the analysis of repeating pulses. Because many applications use multiple electric pulses (EPs) the need to examine EP parameters is necessary to optimize ionization and PGRS formation. </p><p>The major goal of this study is to understand how the delivered EP parameters scale with the generated species in the plasma. Beginning with a similar scaling study done by Paschen we examine the effects of scaling pressure and gap length when the product remains constant for the two models. This then leads to our study on the relationship of pulsed power for different voltages and pulse widths of EPs. By fixing the energy delivered to the gap for a single pulse we determine that the electron and ion number densities both increased with decreasing pulse duration; however, the rate of this increase of number densities appeared to reach a limit for 3 ns. These results suggest the feasibly of achieving comparable outputs using less expensive pulse generators with higher pulse duration and lower peak voltage. Lastly, we study these outcomes when increasing the number of pulses and discuss the effects of pulse repetition and the electron temperature.</p><p>Future work will extend this parametric study to different geometries (i.e. pin-to-plate, and pin-to pin) and ultimately incorporate this model into a high-fidelity computational fluid dynamics (CFD) model that may be compared to spectroscopic results under quiescent and flowing conditions will be discussed.<br></p>

<p>Mass spectrometry, the science and technology of ions, owes much of its current popularity to the development of electrospray ionization. The development of electrospray ionization, along with its low flow-rate analog nanoelectrospray ionization, has increased the chemical space that can be investigated using mass spectrometers by orders of magnitude. While the interfacial chemistry of charged microdroplets that are generated by nanoelectrospray has been studied in detail, the physics of their motion, particularly in the presence of an applied field at ambient pressures, remains relatively unexplored. In this dissertation, an increase in ion currents detected by a commercial triple quadrupole mass spectrometer is used to demonstrate that: (i) the orthogonal injection of counterions into an electrode assembly can compensate for space charge effects and enhance the sampling of charged microdroplets from a nanoelectrospray focused electrostatically under ambient conditions into the mass spectrometer; and (ii) the ease of ion evaporation from charged microdroplets may be elucidated for small molecules based on their relative transmission through an electrode assembly for the simultaneous ambient electrostatic focusing of two nanoelectrosprays. In each case, the development is characterized by using ion trajectory calculations in conjunction with experiments, using homebuilt devices designed and fabricated in-house as rapid prototypes via 3D printing. In the open air, charged microdroplets have low kinetic energies with a narrow energy spread. Despite these limitations, this dissertation demonstrates, through the electrostatic manipulation of charged microdroplets produced via nanoelectrospray ionization, that a better understanding of the physics of moving charges in the open air can be used to increase the sensitivity of atmospheric pressure ionization.</p>

No description available.

<p dir="ltr">The Ebola virus (EBOV) is a filamentous RNA virus which causes severe hemorrhagic fever. It is one of the most dangerous known pathogens with a high fatality rate. Multiple outbreaks of EBOV have occurred since the 1970s with the most widespread outbreak starting in December 2013. This outbreak continued through May of 2016 and had a fatality rate of approximately 50%. EBOV outbreaks are recurrent because the virus is still present in animal reservoirs. Despite multiple EBOV outbreaks we still lack a clear understanding of how new viral particles are formed and spread through virus assembly and release. Given the widespread global travel, EBOV now poses a threat to the entire world. EBOV encodes for the matrix protein, VP40, which is one of the most conserved viral proteins. VP40 can form different structures leading to different functions of the protein in different stages of the EBOV life cycle. The VP40 dimer traffics to the inner leaflet of the plasma membrane to facilitate assembly and budding. The VP40 octameric ring has been implicated in transcriptional regulation. This thesis focuses on understanding in further detail the determinates of VP40 plasma membrane assembly and exit from an infected cell.</p><p dir="ltr">The assembly and trafficking of VP40 to the plasma membrane requires a network of protein-protein and lipid-protein interactions (PPIs and LPIs). Studying these interfaces is important for understanding how VP40 structure and function regulates trafficking and assembly and can shed light on therapeutic strategies to target EBOV. The alteration of host cell Ca²⁺ levels is one of the strategies that viruses use to perturb the host cell signaling transduction mechanism in their favor. Evidence has emerged demonstrating that Ca²⁺ is important for the assembly and budding of EBOV in a VP40-dependent manner. The relationship between intracellular Ca²⁺ levels and EBOV matrix protein VP40 function is still unknown. In this work we utilize biophysical techniques to study the role of LPIs and intracellular Ca²⁺ on VP40 dynamics at the plasma membrane and key residues for assembly and budding. This work highlights the sensitivity of slight electrostatic changes on the VP40 surface for assembly and budding and a critical interaction between Ca²⁺ and the VP40 dimer that are important for lipid binding at the plasma membrane.</p>

Atomistic modeling and simulation methods enable a modern molecular approach to bio-medical research. Issues addressed range from structure-function relationships to structure-based drug design. The ability of these methods to address biologically relevant problems is largely determined by their accurate treatment of electrostatic interactions in the target biomolecular structure. In practical molecular simulations, the electrostatic charge density of molecules is approximated by an arrangement of fractional "point charges" throughout the molecule. While chemically intuitive and straightforward in technical implementation, models based exclusively on atom-centered charge placement, a major workhorse of the biomolecular simulations, do not necessarily provide a sufficiently detailed description of the molecular electrostatic potentials for small systems, and can become prohibitively expensive for large systems with thousands to millions of atoms. In this work, we propose a rigorous and generally applicable approach, Optimal Point Charge Approximation (OPCA), for approximating electrostatic charge distributions of biomolecules with a small number of point charges to best represent the underlying electrostatic potential, regardless of the distance to the charge distribution. OPCA places a given number of point charges so that the lowest order multipole moments of the reference charge distribution are optimally reproduced. We provide a general framework for calculating OPCAs to any order, and introduce closed-form analytical expressions for the 1-charge, 2-charge and 3-charge OPCA. We demonstrate the advantage of OPCA by applying it to a wide range of biomolecules of varied sizes. We use the concept of OPCA to develop a different, novel approach of constructing accurate and simple point charge water models. The proposed approach permits a virtually exhaustive search for optimal model parameters in the sub-space most relevant to electrostatic properties of the water molecule in liquid phase. A novel rigid 4-point Optimal Point Charge (OPC) water model constructed based on the new approach is substantially more accurate than commonly used models in terms of bulk water properties, and delivers critical accuracy improvement in practical atomistic simulations, such as RNA simulations, protein folding, protein-ligand binding and small molecule hydration. We also apply our new approach to construct a 3-point version of the Optimal Point Charge water model, referred to as OPC3. OPCA can be employed to represent large charge distributions with only a few point charges. We use this capability of OPCA to develop a multi-scale, yet fully atomistic, generalized Born approach (GB-HCPO) that can deliver up to 2 orders of magnitude speedup compared to the reference MD simulation. As a practical demonstration, we exploit the new multi-scale approach to gain insight into the structure of million-atom 30-nm chromatin fiber. Our results suggest important structural details consistent with experiment: the linker DNA fills the core region and the H3 histone tails interact with the linker DNA. OPC, OPC3 and GB-HCPO are implemented in AMBER molecular dynamics software package. / Ph. D.

L'objectif de cette thèse a été d'explorer la possibilité d'utiliser la charge électrostatique pour améliorer les conditions de contact glissant sec ou lubrifié (deux huiles avec viscosités différentes et de l’eau distillée) entre matériaux polymériques (PP, PE, PS, ABS et deux types de PVC). Trois nouvelles installations expérimentales ont été conçues et réalisées. La première installation est un tribomètre linéaire qui permet le réglage de quatre variables de contrôle du processus de charge (la force normale, la vitesse, la durée et l’amplitude du mouvement de glissement) et la mesure de trois caractéristiques du régime de frottement (la force tangentielle, la variation de la force normale et le déplacement relatif entre les éprouvettes). La deuxième installation est un dispositif pour mesurer la distribution de la charge électrique de surface et la corréler avec des cartographies de température. Une troisième installation est destinée à l'étude de l’influence de la charge électrique sur l’angle de contact de gouttelettes déposées en surface. Les expériences réalisées ont montré que le niveau de la charge généré par frottement sec dépend du temps de frottement, de l’usure, de la pression de contact et de la rugosité des surfaces. Une charge générée par effet triboélectrique ou par décharge couronne peut augmenter le frottement à sec. En revanche, la présence d’une charge électrique à la surface du polymère améliore le frottement lubrifié. Les mesures d’angles de contact ont mis en évidence que celui-ci dépend de la nature du liquide et du polymère étudiés, ainsi que de l’état de charge électrique des échantillons. / The approach undertaken in this thesis is to explore the possibility of using the electrostatic charge to improve the dry or lubricated (two oils with different viscosity and distilled water) sliding contacts between polymeric materials (PP, PE, PS, and ABS, two types of PVC). Three experimental benches were designed and built. The first installation is a linear tribometer designed to study the sliding contacts between solids with dry or lubricated friction. It allows the adjustment to four control variables of the tribocharging process: normal force, sliding speed, time and stroke, and the measurement of three characteristics of the friction regime: the tangential force, the variation of the normal force and the relative displacement between the specimens. The second installation is a device for measuring the distribution of the surface electrical charge, and for correlating it with the temperature mappings. A third installation is designed to study the influence of the electric charge on the contact angle of droplets deposited on the surface. The experiments showed that the level of the charge generated by dry friction depends on the friction time, the wear, the contact pressure and the roughness. A charge generated by friction or by corona discharge can increase dry friction. On the other hand, the presence of electric charge on the surface of polymers can improve a lubricated contact. The contact angle measurements pointed out the influence of the nature of both solid and liquid materials involved in the contact, as well as of the electric charge of the samples.

Polymer/inorganic nanoparticle hybrid thin films, primarily composed of functional inorganic nanoparticles, are of great interest to researchers because of their interesting electronic, photonic, and optical properties. In the past two decades, layer-by-layer (LbL) assembly has become one of the most powerful techniques to fabricate such hybrid thin films. This method offers an easy, inexpensive, versatile, and robust fabrication technique for multilayer formation, with precisely controllable nanostructure and tunable properties. In this thesis, various ways to control the structure of hybrid thin films, primarily composed of polyelectrolytes and indium tin oxide (ITO), are the main topics of study. ITO is one of the most widely used conductive transparent oxides (TCOs) for applications such as flat panel displays, photovoltaic cells, and functional windows. In this work, polyethyleneimine (PEI) was used to stabilize the ITO suspensions and improve the film buildup rate during the LbL assembly of poly(sodium 4-styrenesulfonate) (PSS) and ITO. The growth rate was doubled due to the stronger interaction forces between the PSS and PEI-modified ITO layer. The assembly of hybrid films was often initiated by a polyelectrolyte precursor layer, and the characteristics of the precursor layer were found to significantly affect the assembly of the hybrid thin films. The LbL assembly of ITO nanoparticles was realized on several substrates, including cellulose fibers, write-on transparencies, silicon wafers, quartz crystals, and glasses. By coating the cellulose fibers with ITO nanoparticles, a new type of conductive paper was manufactured. By LbL assembly of ITO on write-on transparencies, transparent conductive thin films with conductivity of 10⁻⁴ S/cm and transparency of over 80 % in the visible range were also prepared. As a result of this work on the mechanisms and applications of LbL grown films, the understanding of the LbL assembly of polyelectrolytes and inorganic nanoparticles was significantly extended. In addition to working with ITO nanoparticles, this thesis also demonstrated the ability to grow bicomponent [PEI/SiO₂]n thin films. It was further demonstrated that under the right pH conditions, these films can be grown exponentially (e-LbL), resulting in much thicker films, consisting of mostly the inorganic nanoparticles, in much fewer assembly steps than traditional linearly grown films (l-LbL). These results open the door to new research opportunities for achieving structured nanoparticle thin films, whose functionality depends primarily on the properties of the nanoparticles.

Undoped body multi gate (MG) Metal Oxide Semiconductor Field Effect Transistors (MOSFET) are appearing as replacements for single gate bulk MOSFET in forthcoming sub-45nm technology nodes. It is therefore extremely necessary to develop compact models for MG transistors in order to use them in nano-scale integrated circuit design and simulation. There is however a sharp distinction between the electrostatics of traditional bulk transistors and undoped body devices. In bulk transistor, where the substrate is sufficiently doped, the inversion charges are located close to the surface and hence the surface potential solely controls the electrostatic integrity of the device. However, in undoped body devices, gate electric field penetrates the body center, and inversion charge exists throughout the body. In contrast to the bulk transistors, depending on device geometry, the potential of the body center of undoped body devices could be higher than the surface in weak inversion regime and the current flows through the center-part of the device instead of surface. Several crucial parameters (e.g. Sub-threshold slope) sometimes become more dependable on the potential of body center rather than the surface. Hence the body-center potential should also be modeled correctly along with the surface-potential for accurate calculation of inversion charge, threshold voltage and other related parameters of undoped body multi-gate transistors. Although several potential models for MG transistors have been proposed to capture the short channel behavior in the subthreshold regime but most of them are based on the crucial approximation of coverting the 2D Poisson’s equation into Laplace equation. This approximation holds good only at surface but breaks down at body center and in the moderate inversion regime. As a result all the previous models fail to capture the potential of body center Correctly and remain valid only in weak-inversion regime. In this work we have developed semiclassical compact models for potential distribution for double gate (DG) and cylindrical Gate-All-Around (GAA) transistors. The models are based on the analytical solution of 2D Poisson’s equation in the channel region and valid for both: a) weak and strong inversion regimes, b) long channel and short channel transistors, and, c) body surface and center. Using the proposed model, for the first time, it is demonstrated that the body potential versus gate voltage characteristics for the devices having equal channel lengths but different body thicknesses pass through a single common point (termed as crossover point). Using the concept of “crossover point” the effect of body thickness on the threshold voltage of undoped body multi-gate transistors is explained. Based on the proposed body potential model, a new compact model for the subthreshold swing is formulated. Some other parameters e.g. inversion charge, threshold voltage roll-off etc are also studied to demonstrate the impact of body center potential on the electrostatics of multi gate transistor. All the models are validated against professional numerical device simulator.