Modeling contact formation between atomic-sized gold tips via molecular dynamics

The formation and rupture of atomic-sized contacts is modelled by means of molecular dynamics simulations. Such nano-contacts are realized in scanning tunnelling microscope and mechanically controlled break junction experiments. These instruments routinely measure the conductance across the nano-sized electrodes as they are brought into contact and separated, permitting conductance traces to be recorded that are plots of conductance versus the distance between the electrodes. One interesting feature of the conductance traces is that for some metals and geometric configurations a jump in the value of the conductance is observed right before contact between the electrodes, a phenomenon known as jump-to-contact. This paper considers, from a computational point of view, the dynamics of contact between two gold nano-electrodes. Repeated indentation of the two surfaces on each other is performed in two crystallographic orientations of face-centred cubic gold, namely (001) and (111). Ultimately, the intention is to identify the structures at the atomic level at the moment of first contact between the surfaces, since the value of the conductance is related to the minimum cross-section in the contact region. Conductance values obtained in this way are determined using first principles electronic transport calculations, with atomic configurations taken from the molecular dynamics simulations serving as input structures.

Kinetic Model for Micro Algae Cell Concentration and Size Distribution: Application to Nannochloropsis gaditana

The cell concentration and size distribution of the microalgae Nannochloropsis gaditana were studied over the whole growth process. Various samples were taken during the light and dark periods the algae were exposed to. The distributions obtained exhibited positive skew, and no change in the type of distribution was observed during the growth process. The size distribution shifted to lower diameters in dark periods while in light periods the opposite occurred. The overall trend during the growth process was one where the size distribution shifted to larger cell diameters, with differences between initial and final distributions of individual cycles becoming smaller. A model based on the Logistic model for cell concentration as a function of time in the dark period that also takes into account cell respiration and growth processes during dark and light periods, respectively, was proposed and successfully applied. This model provides a picture that is closer to the real growth and evolution of cultures, and reveals a clear effect of light and dark periods on the different ways in which cell concentration and diameter evolve with time.

Overcoming performance and convergence issues of discrete transform based modeling of crosslinking classical and reversible deactivated radical polymerizations

Population balances of polymer species in terms 'of discrete transforms with respect to counts of groups lead to tractable first order partial differential equations when ali rate constants are independent of chain length and loop formation is negligible [l]. Average molecular weights in the absence ofgelation are long known to be readily found through integration of an initial value problem. The extension to size distribution prediction is also feasible, but its performance is often lower to the one provided by methods based upon real chain length domain [2]. Moreover, the absence ofagood starting procedure and a higher numerical sensitivity hás decisively impaired its application to non-linear reversibly deactivated polymerizations, namely NMRP [3].

Modeling of Self-similar Traffic

Modeling of self-similar traffic is performed for the queuing system of G/M/1/K type using Weibull distribution. To study the self-similar traffic the simulation model is developed by using SIMULINK software package in MATLAB environment. Approximation of self-similar traffic on the basis of spline functions. Modeling self-similar traffic is carried outfor QS of W/M/1/K type using the Weibull distribution. Initial data are: the value of Hurst parameter H=0,65, the shape parameter of the distribution curve α≈0,7 and distribution parameter β≈0,0099. Considering that the self-similar traffic is characterized by the presence of "splashes" and long-termdependence between the moments of requests arrival in this study under given initial data it is reasonable to use linear interpolation splines.

Use of rainfall-simulator data in precipitation-runoff modeling studies /

Mode of access: Internet.

Determining Spatial Distribution and Physical Properties of the Vashon Advance Outwash near Mountlake Terrace, Washington

This study is aimed at determining the spatial distribution, physical properties, and groundwater conditions of the Vashon advance outwash (Qva) in the Mountlake Terrace, WA area. The Qva is correlative with the Esperance Sand, as defined at its type section; however, local variations in the Qva are not well-characterized (Mullineaux, 1965). While the Qva is a dense glacial unit with low compressibility and high frictional shear strength (Gurtowski and Boirum, 1989), the strength of this unit can be reduced when it becomes saturated (Tubbs, 1974). This can lead to caving or flowing in excavations, and on a larger scale, can lead to slope failures and mass-wasting when intersected by steep slopes. By studying the Qva, we can better predict how it will behave under certain conditions, which will be beneficial to geologists, hydrogeologists, engineers, and environmental scientists during site assessments and early phases of project planning. In this study, I use data from 27 geotechnical borings from previous field investigations and C-Tech Corporation’s EnterVol software to create three-dimensional models of the subsurface geology in the study area. These models made it possible to visualize the spatial distribution of the Qva in relation to other geologic units. I also conducted a comparative study between data from the borings and generalized published data on the spatial distribution, relative density, soil classification, grain-size distribution, moisture content, groundwater conditions, and aquifer properties of the Qva. I found that the elevation of the top of the Qva ranges from 247 to 477 ft. I found that the Qva is thickest where the modern topography is high, and is thinnest where the topography is low. The thickness of the Qva ranges from absent to 242 ft. Along the northern, east-west trending transect, the Qva thins to the east as it rises above a ridge composed of Pre- Vashon glacial deposits. Along the southern, east-west trending transect, the Qva pinches out against a ridge composed of pre-Vashon interglacial deposits. Two plausible explanations for this ridge are paleotopography and active faulting associated with the Southern Whidbey Fault Zone. Further investigations should be done using geophysical methods and the modeling methods described in this study to determine the nature of this ridge. The relative density of the Qva in the study area ranges from loose to very dense, with the loose end of the spectrum probably relating to heave in saturated sands. I found subtle correlations between density and depth. Volumetric analysis of the soil groups listed in the boring logs indicate that the Qva in the study area is composed of approximately 9.5% gravel, 89.3% sand, and 1.2% silt and clay. The natural moisture content ranges from 3.0 to 35.4% in select samples from the Qva. The moisture content appears to increase with depth and fines content. The water table in the study area ranges in elevation from 231.9 to 458 ft, based on observations and measurements recorded in the boring logs. The results from rising-head and falling-head slug tests done at a single well in the study area indicate that the geometric mean of hydraulic conductivity is 15.93 ft/d (5.62 x 10-03 cm/s), the storativity is 3.28x10-03, and the estimated transmissivity is 738.58 ft2/d in the vicinity of this observation well. At this location, there was 1.73 ft of seasonal variation in groundwater elevation between August 2014 and March 2015.

An investigation of contaminant distribution in subsurface marine wood waste at Mill-A South Terminal, Port of Everett, Washington

This project investigates the correlation between contaminants and the wood waste present in marine sediments off the shore of the Port of Everett in the former Weyerhaeuser Mill-A pulp mill site. The investigation includes the results of two field studies, which tested contaminant levels in 22 boreholes as well as several surface samples. The contaminants include heavy metals and wood waste byproducts. These results, along with 14 other bore logs, provide the framework for a three-dimensional site model, interpolating the full extent of the depositional units and organic and inorganic chemicals found at Mill-A. The sediments of interest are divided into five depositional units defined by the percent wood content and type of wood: native material (<5% wood), intermediate (<30% wood), sawdust (<30% wood), woodchips (<30% wood), and poorly sorted sands with silt (SM-SP) (0% wood). The contaminants include arsenic, 2,4-dimethylphenol, and total organic carbon. Three-dimensional modeling software, RockWorks, interpolated the discrete borehole data of sediment and contaminants assuming horizontal continuity between sampling locations. The sediment distribution was calculated within concentration ranges for each contaminant of concern. The lowest detection limits, the screening levels, and the cleanup levels defined these ranges. Total organic carbon served as a proxy to estimate the quantity of wood waste in the sediment. As a known byproduct of wood decomposition, 2,4-dimethylphenol was expected to be more prevalent in the depositional units with more wood waste. Finally, arsenic was a proxy for other contaminants to determine if contaminants at Mill-A are dominant in sediments with high percentages of wood waste. The volumetric distribution established that high levels of total organic carbon are present in the sediment with higher percentages of wood waste. This correlation was stronger in the decomposing sawdust-rich sediment than the woodchip-rich sediment. The 2,4-dimethylphenol concentrations above cleanup standards were dominant in the sawdust-rich, intermediate and native sediments. Concentrations of 2,4-dimethylphenol below cleanup levels characterized the native sediment. The distribution of arsenic showed no statistically significant correlation to wood content in sediment. These results do not support the hypothesis of contaminant-rich wood waste, as many of the high concentrations of contaminants were not in the wood-rich sediments. This suggests that the contaminants are more distributed among all depositional units at Mill-A rather than focused within sediments with a high percent of wood waste. Understanding the distribution of potentially toxic compounds with wood waste is important for restoring the Puget Sound waterways to a more habitable environment. Future studies should include new data to validate these results and to limit the uncertainty of the extent of contaminants. Future studies may also find motive in looking for a correlation between contaminants and grain size based on previous studies linking these characteristics. These investigations will benefit the current cleanup effort as well as future cleanup efforts at similarly contaminated waterways.

Environmental controls on zooplankton composition and distribution in Muchalat Inlet, Nootka Sound, B.C., Canada

Senior thesis written for Oceanography 445

Modeling collisional processes in plasmas using discontinuous numerical methods

Thesis (Ph.D.)--University of Washington, 2016-06

Modeling of Distributed Generation under Next Generation Interconnection Requirements

Thesis (Master's)--University of Washington, 2016-06

Ion-trapping, microsomal binding, and unbound drug distribution in the hepatic retention of basic drugs

This study investigated the relative contribution of ion-trapping, microsomal binding, and distribution of unbound drug as determinants in the hepatic retention of basic drugs in the isolated perfused rat liver. The ionophore monensin was used to abolish the vesicular proton gradient and thus allow an estimation of ion-trapping by acidic hepatic vesicles of cationic drugs. In vitro microsomal studies were used to independently estimate microsomal binding and metabolism. Hepatic vesicular ion-trapping, intrinsic elimination clearance, permeability-surface area product, and intracellular binding were derived using a physiologically based pharmacokinetic model. Modeling showed that the ion-trapping was significantly lower after monensin treatment for atenolol and propranolol, but not for antipyrine. However, no changes induced by monensin treatment were observed in intrinsic clearance, permeability, or binding for the three model drugs. Monensin did not affect binding or metabolic activity in vitro for the drugs. The observed ion-trapping was similar to theoretical values estimated using the pHs and fractional volumes of the acidic vesicles and the pK(a) values of drugs. Lipophilicity and pK(a) determined hepatic drug retention: a drug with low pK(a) and low lipophilicity (e.g., antipyrine) distributes as unbound drug, a drug with high pK(a) and low lipophilicity (e.g., atenolol) by ion-trapping, and a drug with a high pK(a) and high lipophilicity (e.g., propranolol) is retained by ion-trapping and intracellular binding. In conclusion, monensin inhibits the ion-trapping of high pK(a) basic drugs, leading to a reduction in hepatic retention but with no effect on hepatic drug extraction.

A preform design method for sheet superplastic bulging with finite element modeling

Superplastic bulging is the most successful application of superplastic forming (SPF) in industry, but the non-uniform wall thickness distribution of parts formed by it is a common technical problem yet to be overcome. Based on a rigid-viscoplastic finite element program developed by the authors, for simulation of the sheet superplastic forming process combined with the prediction of microstructure variations (such as grain growth and cavity growth), a simple and efficient preform design method is proposed and applied to the design of preform mould for manufacturing parts with uniform wall thickness. Examples of formed parts are presented here to demonstrate that the technology can be used to improve the uniformity of wall thickness to meet practical requirements. (C) 2004 Elsevier B.V. All rights reserved.

Non-additivity of attractive potentials in modeling of N-2 and Ar adsorption isotherms on graphitized carbon black and porous carbon by means of density functional theory

We present a new approach accounting for the nonadditivity of attractive parts of solid-fluid and fluidfluid potentials to improve the quality of the description of nitrogen and argon adsorption isotherms on graphitized carbon black in the framework of non-local density functional theory. We show that the strong solid-fluid interaction in the first monolayer decreases the fluid-fluid interaction, which prevents the twodimensional phase transition to occur. This results in smoother isotherm, which agrees much better with experimental data. In the region of multi-layer coverage the conventional non-local density functional theory and grand canonical Monte Carlo simulations are known to over-predict the amount adsorbed against experimental isotherms. Accounting for the non-additivity factor decreases the solid-fluid interaction with the increase of intermolecular interactions in the dense adsorbed fluid, preventing the over-prediction of loading in the region of multi-layer adsorption. Such an improvement of the non-local density functional theory allows us to describe experimental nitrogen and argon isotherms on carbon black quite accurately with mean error of 2.5 to 5.8% instead of 17 to 26% in the conventional technique. With this approach, the local isotherms of model pores can be derived, and consequently a more reliab * le pore size distribution can be obtained. We illustrate this by applying our theory against nitrogen and argon isotherms on a number of activated carbons. The fitting between our model and the data is much better than the conventional NLDFT, suggesting the more reliable PSD obtained with our approach.

Modeling the development of acquired clinical immunity to Plasmodium falciparum malaria

Individuals living in regions where malaria is endemic develop an acquired immunity to malaria which enables them to remain asymptomatic while still carrying parasites. Field studies indicate that cumulative exposure to a variety of diverse Plasmodium parasites is required for the transition from symptomatic to asymptomatic malaria. This study used a simulation model of the within-host dynamics of P. falciparum to investigate the development of acquired clinical immunity under different transmission conditions and levels of parasite diversity. Antibodies developed to P. falciparum erythrocyte membrane protein 1 (PfEMP1), a clonally variant molecule, were assumed to be a key human immunological response to P. falciparum infection, along with responses to clonally conserved but polymorphic antigens. The time to the development of clinical immunity was found to be proportional to parasite diversity and inversely proportional to transmission intensity. The effect of early termination of symptomatic infections by chemotherapy was investigated and found not to inhibit the host's ability to develop acquired immunity. However, the time required to achieve this state was approximately double that compared to when no treatment was administered. This study demonstrates that an immune response primarily targeted against PfEMP1 has the ability to reduce clinical symptoms of infections irrespective of whether treatment is administered, supporting its role in the development of acquired clinical immunity. The results also illustrate a novel use for simulation models of P. falciparum infections, investigation of the influence of intervention strategies on the development of naturally acquired clinical immunity.

Modeling nitrogen adsorption in spherical pores of siliceous materials by density functional theory

Adsorption of nitrogen in spherical pores of FDU-1 silica at 77 K is considered by means of a nonlocal density functional theory (NLDFT) accounting for a disordered structure of pore walls. Pore size distribution analysis of various FDU-1 samples subject to different temperatures of calcination revealed three distinct groups of pores. The principal group of pores is identified as ordered spherical mesopores connected with each other by smaller interconnecting pores and irregular micropores present in the mesopore walls. To account for the entrances (connecting pores) into spherical mesopores, a concept of solid mass distribution with respect to the apparent density was introduced. It is shown that the introduction of the aforementioned distribution was sufficient to quantitatively describe experimental adsorption isotherms over the entire range of relative pressures spanning six decades.