Numerical analysis of the relation between interactions and structure in a molecular fluid

Coarse graining is a popular technique used in physics to speed up the computer simulation of molecular fluids. An essential part of this technique is a method that solves the inverse problem of determining the interaction potential or its parameters from the given structural data. Due to discrepancies between model and reality, the potential is not unique, such that stability of such method and its convergence to a meaningful solution are issues.rnrnIn this work, we investigate empirically whether coarse graining can be improved by applying the theory of inverse problems from applied mathematics. In particular, we use the singular value analysis to reveal the weak interaction parameters, that have a negligible influence on the structure of the fluid and which cause non-uniqueness of the solution. Further, we apply a regularizing Levenberg-Marquardt method, which is stable against the mentioned discrepancies. Then, we compare it to the existing physical methods - the Iterative Boltzmann Inversion and the Inverse Monte Carlo method, which are fast and well adapted to the problem, but sometimes have convergence problems.rnrnFrom analysis of the Iterative Boltzmann Inversion, we elaborate a meaningful approximation of the structure and use it to derive a modification of the Levenberg-Marquardt method. We engage the latter for reconstruction of the interaction parameters from experimental data for liquid argon and nitrogen. We show that the modified method is stable, convergent and fast. Further, the singular value analysis of the structure and its approximation allows to determine the crucial interaction parameters, that is, to simplify the modeling of interactions. Therefore, our results build a rigorous bridge between the inverse problem from physics and the powerful solution tools from mathematics. rn

Numerical and semi-analytical models of sliding masses: application to the 1783 Scilla tsunamigenic landslide

The Scilla rock avalanche occurred on 6 February 1783 along the coast of the Calabria region (southern Italy), close to the Messina Strait. It was triggered by a mainshock of the Terremoto delle Calabrie seismic sequence, and it induced a tsunami wave responsible for more than 1500 casualties along the neighboring Marina Grande beach. The main goal of this work is the application of semi-analtycal and numerical models to simulate this event. The first one is a MATLAB code expressly created for this work that solves the equations of motion for sliding particles on a two-dimensional surface through a fourth-order Runge-Kutta method. The second one is a code developed by the Tsunami Research Team of the Department of Physics and Astronomy (DIFA) of the Bologna University that describes a slide as a chain of blocks able to interact while sliding down over a slope and adopts a Lagrangian point of view. A wide description of landslide phenomena and in particular of landslides induced by earthquakes and with tsunamigenic potential is proposed in the first part of the work. Subsequently, the physical and mathematical background is presented; in particular, a detailed study on derivatives discratization is provided. Later on, a description of the dynamics of a point-mass sliding on a surface is proposed together with several applications of numerical and analytical models over ideal topographies. In the last part, the dynamics of points sliding on a surface and interacting with each other is proposed. Similarly, different application on an ideal topography are shown. Finally, the applications on the 1783 Scilla event are shown and discussed.

Numerical evaluation of material model and thickness effect on LSP induced residual stresses

Laser Shock Peening (LSP) is a technological process used to improve mechanical properties in metallic components. When a short and intense laser pulse irradiates a metallic surface, high pressure plasma is generated on the treated surface; elasto-plastic waves, then, propagate inside the target and create plastic strain. This surface treatment induces a deep compressive residual stresses field on the treated area and through the thickness; such compressive residual stress is expected to increase the fatigue resistance, and reduce the detrimental effects of corrosion and stress corrosion cracking.

Modeling multiple state electrostatically formed nanowire transistors

The present thesis work proposes a new physical equivalent circuit model for a recently proposed semiconductor transistor, a 2-drain MSET (Multiple State Electrostatically Formed Nanowire Transistor). It presents a new software-based experimental setup that has been developed for carrying out numerical simulations on the device and on equivalent circuits. As of 2015, we have already approached the scaling limits of the ubiquitous CMOS technology that has been in the forefront of mainstream technological advancement, so many researchers are exploring different ideas in the realm of electrical devices for logical applications, among them MSET transistors. The idea that underlies MSETs is that a single multiple-terminal device could replace many traditional transistors. In particular a 2-drain MSET is akin to a silicon multiplexer, consisting in a Junction FET with independent gates, but with a split drain, so that a voltage-controlled conductive path can connect either of the drains to the source. The first chapter of this work presents the theory of classical JFETs and its common equivalent circuit models. The physical model and its derivation are presented, the current state of equivalent circuits for the JFET is discussed. A physical model of a JFET with two independent gates has been developed, deriving it from previous results, and is presented at the end of the chapter. A review of the characteristics of MSET device is shown in chapter 2. In this chapter, the proposed physical model and its formulation are presented. A listing for the SPICE model was attached as an appendix at the end of this document. Chapter 3 concerns the results of the numerical simulations on the device. At first the research for a suitable geometry is discussed and then comparisons between results from finite-elements simulations and equivalent circuit runs are made. Where points of challenging divergence were found between the two numerical results, the relevant physical processes are discussed. In the fourth chapter the experimental setup is discussed. The GUI-based environments that allow to explore the four-dimensional solution space and to analyze the physical variables inside the device are described. It is shown how this software project has been structured to overcome technical challenges in structuring multiple simulations in sequence, and to provide for a flexible platform for future research in the field.

Surface cloud radiative forcing from broadband radiation measurements on the Antarctic plateau

Surface based measurements systems play a key role in defining the ground truth for climate modeling and satellite product validation. The Italian-French station of Concordia is operative year round since 2005 at Dome C (75°S, 123°E, 3230 m) on the East Antarctic Plateau. A Baseline Surface Radiation Network (BSRN) site was deployed and became operational since January 2006 to measure downwelling components of the radiation budget, and successively was expanded in April 2007 to measure upwelling radiation. Hence, almost a decade of measurement is now available and suitable to define a statistically significant climatology for the radiation budget of Concordia including eventual trends, by specifically assessing the effects of clouds and water vapor on SW and LW net radiation. A well known and robust clear sky-id algorithm (Long and Ackerman, 2000) has been operationally applied on downwelling SW components to identify cloud free events and to fit a parametric equation to determine clear-sky reference along the Antarctic daylight periods (September to April). A new model for surface broadband albedo has been developed in order to better describe the features the area. Then, a novel clear-sky LW parametrization, based on a-priori assumption about inversion layer structure, combined with daily and annual oscillations of the surface temperature, have been adopted and validated. The longwave based method is successively exploited to extend cloud radiative forcing studies to nighttime period (winter). Results indicated inter-annual and intra-annual warming behaviour, i.e. 13.70 W/m2 on the average, specifically approaching neutral effect in summer, when SW CRF compensates LW CRF, and warming along the rest of the year due prevalentely to CRF induced on the LW component.

Impact of irrigation in the Po valley (Italy) on meteorological parameters through numerical simulation

Recent studies found that soil-atmosphere coupling features, through soil moisture, have been crucial to simulate well heat waves amplitude, duration and intensity. Moreover, it was found that soil moisture depletion both in Winter and Spring anticipates strong heat waves during the Summer. Irrigation in geophysical studies can be intended as an anthropogenic forcing to the soil-moisture, besides changes in land proprieties. In this study, the irrigation was add to a LAM hydrostatic model (BOLAM) and coupled with the soil. The response of the model to irrigation perturbation is analyzed during a dry Summer season. To identify a dry Summer, with overall positive temperature anomalies, an extensive climatological characterization of 2015 was done. The method included a statistical validation on the reference period distribution used to calculate the anomalies. Drought conditions were observed during Summer 2015 and previous seasons, both on the analyzed region and the Alps. Moreover July was characterized as an extreme event for the referred distribution. The numerical simulation consisted on the summer season of 2015 and two run: a control run (CTR), with the soil coupling and a perturbed run (IPR). The perturbation consists on a mask of land use created from the Cropland FAO dataset, where an irrigation water flux of 3 mm/day was applied from 6 A.M. to 9 A.M. every day. The results show that differences between CTR and IPR has a strong daily cycle. The main modifications are on the air masses proprieties, not on to the dynamics. However, changes in the circulation at the boundaries of the Po Valley are observed, and a diagnostic spatial correlation of variable differences shows that soil moisture perturbation explains well the variation observed in the 2 meters height temperature and in the latent heat fluxes.On the other hand, does not explain the spatial shift up and downslope observed during different periods of the day. Given the results, irrigation process affects the atmospheric proprieties on a larger scale than the irrigation, therefore it is important in daily forecast, particularly during hot and dry periods.

Modeling Yield Surfaces of Various Structural Shapes

This study investigates the possibility of custom fitting a widely accepted approximate yield surface equation (Ziemian, 2000) to the theoretical yield surfaces of five different structural shapes, which include wide-flange, solid and hollow rectangular, and solid and hollow circular shapes. To achieve this goal, a theoretically “exact” but overly complex representation of the cross section’s yield surface was initially obtained by using fundamental principles of solid mechanics. A weighted regression analysis was performed with the “exact” yield surface data to obtain the specific coefficients of three terms in the approximate yield surface equation. These coefficients were calculated to determine the “best” yield surface equation for a given cross section geometry. Given that the exact yield surface shall have zero percentage of concavity, this investigation evaluated the resulting coefficient of determination (

Modeling of temperature and turbidity in a natural lake and a reservoir connected by pumped-storage operations

Pumped-storage (PS) systems are used to store electric energy as potential energy for release during peak demand. We investigate the impacts of a planned 1000 MW PS scheme connecting Lago Bianco with Lago di Poschiavo (Switzerland) on temperature and particle mass concentration in both basins. The upper (turbid) basin is a reservoir receiving large amounts of fine particles from the partially glaciated watershed, while the lower basin is a much clearer natural lake. Stratification, temperature and particle concentrations in the two basins were simulated with and without PS for four different hydrological conditions and 27 years of meteorological forcing using the software CE-QUAL-W2. The simulations showed that the PS operations lead to an increase in temperature in both basins during most of the year. The increase is most pronounced (up to 4°C) in the upper hypolimnion of the natural lake toward the end of summer stratification and is partially due to frictional losses in the penstocks, pumps and turbines. The remainder of the warming is from intense coupling to the atmosphere while water resides in the shallower upper reservoir. These impacts are most pronounced during warm and dry years, when the upper reservoir is strongly heated and the effects are least concealed by floods. The exchange of water between the two basins relocates particles from the upper reservoir to the lower lake, where they accumulate during summer in the upper hypolimnion (10 to 20 mg L−1) but also to some extent decrease light availability in the trophic surface layer.

Hemodynamic Modeling of the Intrarenal Circulation

Three dimensional, time dependent numerical simulations of healthy and pathological conditions in a model kidney were performed. Blood flow in a kidney is not commonly investigated by computational approach, in contrast for example, to the flow in a heart. The flow in a kidney is characterized by relatively small Reynolds number (100 < Re < 0.01-laminar regime). The presented results give insight into the structure of such flow, which is hard to measure in vivo. The simulations have suggested that venous thrombosis is more likely than arterial thrombosis-higher shear rate observed. The obtained maximum velocity, as a result of the simulations, agrees with the observed in vivo measurements. The time dependent simulations show separation regimes present in the vicinity of the maximum pressure value. The pathological constriction introduced to the arterial geometry leads to the changes in separation structures. The constriction of a single vessel affects flow in the whole kidney. Pathology results in different flow rate values in healthy and affected branches, as well as, different pulsate cycle characteristic for the whole system.

Gauss-Seidel Estimation of Generalized Linear Mixed Models with Application to Poisson Modeling of Spatially Varying Disease Rates

Generalized linear mixed models (GLMMs) provide an elegant framework for the analysis of correlated data. Due to the non-closed form of the likelihood, GLMMs are often fit by computational procedures like penalized quasi-likelihood (PQL). Special cases of these models are generalized linear models (GLMs), which are often fit using algorithms like iterative weighted least squares (IWLS). High computational costs and memory space constraints often make it difficult to apply these iterative procedures to data sets with very large number of cases. This paper proposes a computationally efficient strategy based on the Gauss-Seidel algorithm that iteratively fits sub-models of the GLMM to subsetted versions of the data. Additional gains in efficiency are achieved for Poisson models, commonly used in disease mapping problems, because of their special collapsibility property which allows data reduction through summaries. Convergence of the proposed iterative procedure is guaranteed for canonical link functions. The strategy is applied to investigate the relationship between ischemic heart disease, socioeconomic status and age/gender category in New South Wales, Australia, based on outcome data consisting of approximately 33 million records. A simulation study demonstrates the algorithm's reliability in analyzing a data set with 12 million records for a (non-collapsible) logistic regression model.

A unified approach to modeling multivariate binary data using copulas over partitions

Many seemingly disparate approaches for marginal modeling have been developed in recent years. We demonstrate that many current approaches for marginal modeling of correlated binary outcomes produce likelihoods that are equivalent to the proposed copula-based models herein. These general copula models of underlying latent threshold random variables yield likelihood based models for marginal fixed effects estimation and interpretation in the analysis of correlated binary data. Moreover, we propose a nomenclature and set of model relationships that substantially elucidates the complex area of marginalized models for binary data. A diverse collection of didactic mathematical and numerical examples are given to illustrate concepts.

An integrated approach for reconstructing surface models of the proximal femur from sparse input data for surgical navigation

A patient-specific surface model of the proximal femur plays an important role in planning and supporting various computer-assisted surgical procedures including total hip replacement, hip resurfacing, and osteotomy of the proximal femur. The common approach to derive 3D models of the proximal femur is to use imaging techniques such as computed tomography (CT) or magnetic resonance imaging (MRI). However, the high logistic effort, the extra radiation (CT-imaging), and the large quantity of data to be acquired and processed make them less functional. In this paper, we present an integrated approach using a multi-level point distribution model (ML-PDM) to reconstruct a patient-specific model of the proximal femur from intra-operatively available sparse data. Results of experiments performed on dry cadaveric bones using dozens of 3D points are presented, as well as experiments using a limited number of 2D X-ray images, which demonstrate promising accuracy of the present approach.

Correspondence establishment in statistical modeling of shapes with arbitrary topology

Correspondence establishment is a key step in statistical shape model building. There are several automated methods for solving this problem in 3D, but they usually can only handle objects with simple topology, like that of a sphere or a disc. We propose an extension to correspondence establishment over a population based on the optimization of the minimal description length function, allowing considering objects with arbitrary topology. Instead of using a fixed structure of kernel placement on a sphere for the systematic manipulation of point landmark positions, we rely on an adaptive, hierarchical organization of surface patches. This hierarchy can be built on surfaces of arbitrary topology and the resulting patches are used as a basis for a consistent, multi-scale modification of the surfaces' parameterization, based on point distribution models. The feasibility of the approach is demonstrated on synthetic models with different topologies.

Dynamic modeling, simulation and control design of a parafoil-payload system for ship launched aerial delivery system (SLADS)

The objective of this research was to develop a high-fidelity dynamic model of a parafoilpayload system with respect to its application for the Ship Launched Aerial Delivery System (SLADS). SLADS is a concept in which cargo can be transfered from ship to shore using a parafoil-payload system. It is accomplished in two phases: An initial towing phase when the glider follows the towing vessel in a passive lift mode and an autonomous gliding phase when the system is guided to the desired point. While many previous researchers have analyzed the parafoil-payload system when it is released from another airborne vehicle, limited work has been done in the area of towing up the system from ground or sea. One of the main contributions of this research was the development of a nonlinear dynamic model of a towed parafoil-payload system. After performing an extensive literature review of the existing methods of modeling a parafoil-payload system, a five degree-of-freedom model was developed. The inertial and geometric properties of the system were investigated to predict accurate results in the simulation environment. Since extensive research has been done in determining the aerodynamic characteristics of a paraglider, an existing aerodynamic model was chosen to incorporate the effects of air flow around the flexible paraglider wing. During the towing phase, it is essential that the parafoil-payload system follow the line of the towing vessel path to prevent an unstable flight condition called ‘lockout’. A detailed study of the causes of lockout, its mathematical representation and the flight conditions and the parameters related to lockout, constitute another contribution of this work. A linearized model of the parafoil-payload system was developed and used to analyze the stability of the system about equilibrium conditions. The relationship between the control surface inputs and the stability was investigated. In addition to stability of flight, one more important objective of SLADS is to tow up the parafoil-payload system as fast as possible. The tension in the tow cable is directly proportional to the rate of ascent of the parafoil-payload system. Lockout instability is more favorable when tow tensions are large. Thus there is a tradeoff between susceptibility to lockout and rapid deployment. Control strategies were also developed for optimal tow up and to maintain stability in the event of disturbances.

Numerical study on the curling and warping of hardened rigid pavement slabs

In-service hardened concrete pavement suffers from environmental loadings caused by curling and warping of the slab. Traditionally, these loadings are computed on the basis of treating the slab as an elastic material, and of evaluating separately the curling and warping components. This dissertation simulates temperature distribution and moisture distribution through the slabs by use of a developed numerical model that couples the heat transfer and moisture transport. The computation of environmental loadings treats the slab as an elastic-viscous material, which considers the relaxation behavior and Pickett effect of the concrete. The heat transfer model considers the impacts of solar radiation, wind speed, air temperature, pavement slab albedo, etc. on the pavement temperature distribution. This dissertation assesses the difference between documented models that aim to predict pavement temperature, highlighting their pros and cons. The moisture transport model is unique for the documented models; it mimics the wetting and drying events occurring at the slab surface. These events are estimated by a proposed statistical algorithm, which is verified by field rainfall data. Analysis of the predicted results examines on the roles of the local air RH (relative humidity), wind speed, rainy pattern in the moisture distribution through the slab. The findings reveal that seasonal air RH plays a decisive role on the slab‘s moisture distribution; but wind speed and its daily variation, daily RH variation, and seasonal rainfall pattern plays only a secondary role. This dissertation sheds light on the computation of environmental loadings that in-service pavement slabs suffer from. Analysis of the computed stresses centers on the stress relaxation near the surface, stress evolution after the curing ends, and the impact of construction season on the stress‘s magnitude. An unexpected finding is that the total environmental loadings at the cyclically-stable state divert from the thermal stresses. At such a state, the total stress at the daytime is roughly equal to the thermal stress; whereas the total stress during the nighttime is far greater than the thermal stress. An explanation for this phenomenon is that during the night hours, the decline of the slab‘s near-surface temperature leads to a drop of the near-surface RH. This RH drop results in contraction therein and develops additional tensile stresses. The dissertation thus argues that estimating the environmental loadings by solely computing the thermally-induced stresses may reach delusive results. It recommends that the total environmental loadings of in-service slabs should be estimated by a sophisticated model coupling both moisture component and temperature component.