Protein thermostability above 100°C: A key role for ionic interactions

The discovery of hyperthermophilic microorganisms and the analysis of hyperthermostable enzymes has established the fact that multisubunit enzymes can survive for prolonged periods at temperatures above 100°C. We have carried out homology-based modeling and direct structure comparison on the hexameric glutamate dehydrogenases from the hyperthermophiles Pyrococcus furiosus and Thermococcus litoralis whose optimal growth temperatures are 100°C and 88°C, respectively, to determine key stabilizing features. These enzymes, which are 87% homologous, differ 16-fold in thermal stability at 104°C. We observed that an intersubunit ion-pair network was substantially reduced in the less stable enzyme from T. litoralis, and two residues were then altered to restore these interactions. The single mutations both had adverse effects on the thermostability of the protein. However, with both mutations in place, we observed a fourfold improvement of stability at 104°C over the wild-type enzyme. The catalytic properties of the enzymes were unaffected by the mutations. These results suggest that extensive ion-pair networks may provide a general strategy for manipulating enzyme thermostability of multisubunit enzymes. However, this study emphasizes the importance of the exact local environment of a residue in determining its effects on stability.

Global climate change

Most of the last 100,000 years or longer has been characterized by large, abrupt, regional-to-global climate changes. Agriculture and industry have developed during anomalously stable climatic conditions. New, high-resolution analyses of sediment cores using multiproxy and physically based transfer functions allow increasingly confident interpretation of these past changes as having been caused by “band jumps” between modes of operation of the climate system. Recurrence of such band jumps is possible and might be affected by human activities.

Desenvolvimento de um modelo baseado em agentes para investigar a conformação e evolução de padrões populacionais de atividade física no lazer em adultos

Introdução: Grande parte das ações para promover a atividade física no lazer em populações tem apresentado tamanhos de efeito pequenos ou inexistentes, ou resultados inconsistentes. Abordar o problema a partir da perspectiva sistêmica pode ser uma das formas de superar esse descompasso. Objetivo: Desenvolver um modelo baseado em agentes para investigar a conformação e evolução de padrões populacionais de atividade física no lazer em adultos a partir da interação entre atributos psicológicos dos indivíduos e atributos dos ambientes físico construído e social em que vivem. Métodos: O processo de modelagem foi composto por três etapas: elaboração de um mapa conceitual, com base em revisão da literatura e consulta com especialistas; criação e verificação do algoritmo do modelo; e parametrização e análise de consistência e sensibilidade. Os resultados da revisão da literatura foram consolidados e relatados de acordo com os domínios da busca (aspectos psicológicos, ambiente social e ambiente físico construído). Os resultados quantitativos da consulta com os especialistas foram descritos por meio de frequências e o conteúdo das respostas questões abertas foi analisado e compilado pelo autor desta tese. O algoritmo do modelo foi criado no software NetLogo, versão 5.2.1., seguindo-se um protocolo de verificação para garantir que o algoritmo fosse implementado acuradamente. Nas análises de consistência e sensibilidade, utilizaram-se o Teste A de Vargha-Delaney, coeficiente de correlação de postos parcial, boxplots e gráficos de linha e de dispersão. Resultados: Definiram-se como elementos do mapa conceitual a intenção da pessoa, o comportamento de pessoas próximas e da comunidade, e a percepção da qualidade, do acesso e das atividades disponíveis nos locais em que atividade física no lazer pode ser praticada. O modelo representa uma comunidade hipotética contendo dois tipos de agentes: pessoas e locais em que atividade física no lazer pode ser praticada. As pessoas interagem entre si e com o ambiente construído, gerando tendências temporais populacionais de prática de atividade física no lazer e de intenção. As análises de sensibilidade indicaram que as tendências temporais de atividade física no lazer e de intenção são altamente sensíveis à influência do comportamento atual da pessoa sobre a sua intenção futura, ao tamanho do raio de percepção da pessoa e à proporção de locais em que a atividade física no lazer pode ser praticada. Considerações finais: O mapa conceitual e o modelo baseado em agentes se mostraram adequados para investigar a conformação e evolução de padrões populacionais de atividade física no lazer em adultos. A influência do comportamento da pessoa sobre a sua intenção, o tamanho do raio de percepção da pessoa e a proporção de locais em que a atividade física no lazer pode ser praticada são importantes determinantes da conformação e evolução dos padrões populacionais de atividade física no lazer entre adultos no modelo.

Downscaled land surface temperatures obtained by a particle smoothing approach, with links to NetCDF files

This dataset contains continuous time series of land surface temperature (LST) at spatial resolution of 300m around the 12 experimental sites of the PAGE21 project (grant agreement number 282700, funded by the EC seventh Framework Program theme FP7-ENV-2011). This dataset was produced from hourly LST time series at 25km scale, retrieved from SSM/I data (André et al., 2015, doi:10.1016/j.rse.2015.01.028) and downscaled to 300m using a dynamic model and a particle smoothing approach. This methodology is based on two main assumptions. First, LST spatial variability is mostly explained by land cover and soil hydric state. Second, LST is unique for a land cover class within the low resolution pixel. Given these hypotheses, this variable can be estimated using a land cover map and a physically based land surface model constrained with observations using a data assimilation process. This methodology described in Mechri et al. (2014, doi:10.1002/2013JD020354) was applied to the ORCHIDEE land surface model (Krinner et al., 2005, doi:10.1029/2003GB002199) to estimate prior values of each land cover class provided by the ESA CCI-Land Cover product (Bontemps et al., 2013) at 300m resolution . The assimilation process (particle smoother) consists in simulating ensemble of LST time series for each land cover class and for a large number of parameter sets. For each parameter set, the resulting temperatures are aggregated considering the grid fraction of each land cover and compared to the coarse observations. Miniminizing the distance between the aggregated model solutions and the observations allow us to select the simulated LST and the corresponding parameter sets which fit the observations most closely. The retained parameter sets are then duplicated and randomly perturbed before simulating the next time window. At the end, the most likely LST of each land cover class are estimated and used to reconstruct LST maps at 300m resolution using ESA CCI-Land Cover. The resulting temperature maps on which ice pixels were masked, are provided at daily time step during the nine-year analysis period (2000-2009).

A three dimensional numerical investigation of hillslope flow processes

Physically based distributed models of catchment hydrology are likely to be made available as engineering tools in the near future. Although these models are based on theoretically acceptable equations of continuity, there are still limitations in the present modelling strategy. Of interest to this thesis are the current modelling assumptions made concerning the effects of soil spatial variability, including formations producing distinct zones of preferential flow. The thesis contains a review of current physically based modelling strategies and a field based assessment of soil spatial variability. In order to investigate the effects of soil nonuniformity a fully three dimensional model of variability saturated flow in porous media is developed. The model is based on a Galerkin finite element approximation to Richards equation. Accessibility to a vector processor permits numerical solutions on grids containing several thousand node points. The model is applied to a single hillslope segment under various degrees of soil spatial variability. Such variability is introduced by generating random fields of saturated hydraulic conductivity using the turning bands method. Similar experiments are performed under conditions of preferred soil moisture movement. The results show that the influence of soil variability on subsurface flow may be less significant than suggested in the literature, due to the integrating effects of three dimensional flow. Under conditions of widespread infiltration excess runoff, the results indicate a greater significance of soil nonuniformity. The recognition of zones of preferential flow is also shown to be an important factor in accurate rainfall-runoff modelling. Using the results of various fields of soil variability, experiments are carried out to assess the validity of the commonly used concept of `effective parameters'. The results of these experiments suggest that such a concept may be valid in modelling subsurface flow. However, the effective parameter is observed to be event dependent when the dominating mechanism is infiltration excess runoff.

Advances in decision support systems on the endeavour for supply chain optimality

Industry practitioners are seeking to create optimal logistics networks through more efficient decision-making leading to a shift of power from a centralized position to a more decentralized approach. This has led to researchers, exploring with vigor, the application of agent based modeling (ABM) in supply chains and more recently, its impact on decision-making. This paper investigates reasons for the shift to decentralized decision-making and the impact on supply chains. Effective decentralization of decision-making with ABM and hybrid modeling is investigated, observing the methods and potential of achieving optimality.

Parameter optimization for noise and vibration reduction associated with position and speed sensorless control of permanent magnet machines at low speed

With the advantages and popularity of Permanent Magnet (PM) motors due to their high power density, there is an increasing incentive to use them in variety of applications including electric actuation. These applications have strict noise emission standards. The generation of audible noise and associated vibration modes are characteristics of all electric motors, it is especially problematic in low speed sensorless control rotary actuation applications using high frequency voltage injection technique. This dissertation is aimed at solving the problem of optimizing the sensorless control algorithm for low noise and vibration while achieving at least 12 bit absolute accuracy for speed and position control. The low speed sensorless algorithm is simulated using an improved Phase Variable Model, developed and implemented in a hardware-in-the-loop prototyping environment. Two experimental testbeds were developed and built to test and verify the algorithm in real time.^ A neural network based modeling approach was used to predict the audible noise due to the high frequency injected carrier signal. This model was created based on noise measurements in an especially built chamber. The developed noise model is then integrated into the high frequency based sensorless control scheme so that appropriate tradeoffs and mitigation techniques can be devised. This will improve the position estimation and control performance while keeping the noise below a certain level. Genetic algorithms were used for including the noise optimization parameters into the developed control algorithm.^ A novel wavelet based filtering approach was proposed in this dissertation for the sensorless control algorithm at low speed. This novel filter was capable of extracting the position information at low values of injection voltage where conventional filters fail. This filtering approach can be used in practice to reduce the injected voltage in sensorless control algorithm resulting in significant reduction of noise and vibration.^ Online optimization of sensorless position estimation algorithm was performed to reduce vibration and to improve the position estimation performance. The results obtained are important and represent original contributions that can be helpful in choosing optimal parameters for sensorless control algorithm in many practical applications.^

Design optimization of modern machine drive systems for maximum fault tolerant and optimal operation

Modern electric machine drives, particularly three phase permanent magnet machine drive systems represent an indispensable part of high power density products. Such products include; hybrid electric vehicles, large propulsion systems, and automation products. Reliability and cost of these products are directly related to the reliability and cost of these systems. The compatibility of the electric machine and its drive system for optimal cost and operation has been a large challenge in industrial applications. The main objective of this dissertation is to find a design and control scheme for the best compromise between the reliability and optimality of the electric machine-drive system. The effort presented here is motivated by the need to find new techniques to connect the design and control of electric machines and drive systems. ^ A highly accurate and computationally efficient modeling process was developed to monitor the magnetic, thermal, and electrical aspects of the electric machine in its operational environments. The modeling process was also utilized in the design process in form finite element based optimization process. It was also used in hardware in the loop finite element based optimization process. The modeling process was later employed in the design of a very accurate and highly efficient physics-based customized observers that are required for the fault diagnosis as well the sensorless rotor position estimation. Two test setups with different ratings and topologies were numerically and experimentally tested to verify the effectiveness of the proposed techniques. ^ The modeling process was also employed in the real-time demagnetization control of the machine. Various real-time scenarios were successfully verified. It was shown that this process gives the potential to optimally redefine the assumptions in sizing the permanent magnets of the machine and DC bus voltage of the drive for the worst operating conditions. ^ The mathematical development and stability criteria of the physics-based modeling of the machine, design optimization, and the physics-based fault diagnosis and the physics-based sensorless technique are described in detail. ^ To investigate the performance of the developed design test-bed, software and hardware setups were constructed first. Several topologies of the permanent magnet machine were optimized inside the optimization test-bed. To investigate the performance of the developed sensorless control, a test-bed including a 0.25 (kW) surface mounted permanent magnet synchronous machine example was created. The verification of the proposed technique in a range from medium to very low speed, effectively show the intelligent design capability of the proposed system. Additionally, to investigate the performance of the developed fault diagnosis system, a test-bed including a 0.8 (kW) surface mounted permanent magnet synchronous machine example with trapezoidal back electromotive force was created. The results verify the use of the proposed technique under dynamic eccentricity, DC bus voltage variations, and harmonic loading condition make the system an ideal case for propulsion systems.^

Occupational therapists' interests and attitudes toward animal assisted therapy as a treatment modality

One hundred seventy-nine occupational therapists (OTs) responded to a survey regarding their interests and attitudes toward animal assisted therapy as a treatment modality. It was found that most of the practitioners would be interested in learning more about animal assisted therapy and most felt it is a valid treatment modality to be used by occupational therapists. Furthermore, the most common answer to the question "why would you not be interested in participating in an AAT program," was "I feel I don't know enough about it". It was also found that therapists' most commonly selected patient goals for AAT were in the realm of mental health, whereas the least mentioned goals were more physically based goals. Further, a recommendation was made to educate OTs regarding the uses and benefits of AAT through more research, continuing education programs on AAT, publications in professional journals, and media awareness.

Investigating the Tradespace between Increased Automation and Optimal Manning on Aircraft Carrier Decks

With increasing prevalence and capabilities of autonomous systems as part of complex heterogeneous manned-unmanned environments (HMUEs), an important consideration is the impact of the introduction of automation on the optimal assignment of human personnel. The US Navy has implemented optimal staffing techniques before in the 1990's and 2000's with a "minimal staffing" approach. The results were poor, leading to the degradation of Naval preparedness. Clearly, another approach to determining optimal staffing is necessary. To this end, the goal of this research is to develop human performance models for use in determining optimal manning of HMUEs. The human performance models are developed using an agent-based simulation of the aircraft carrier flight deck, a representative safety-critical HMUE. The Personnel Multi-Agent Safety and Control Simulation (PMASCS) simulates and analyzes the effects of introducing generalized maintenance crew skill sets and accelerated failure repair times on the overall performance and safety of the carrier flight deck. A behavioral model of four operator types (ordnance officers, chocks and chains, fueling officers, plane captains, and maintenance operators) is presented here along with an aircraft failure model. The main focus of this work is on the maintenance operators and aircraft failure modeling, since they have a direct impact on total launch time, a primary metric for carrier deck performance. With PMASCS I explore the effects of two variables on total launch time of 22 aircraft: 1) skill level of maintenance operators and 2) aircraft failure repair times while on the catapult (referred to as Phase 4 repair times). It is found that neither introducing a generic skill set to maintenance crews nor introducing a technology to accelerate Phase 4 aircraft repair times improves the average total launch time of 22 aircraft. An optimal manning level of 3 maintenance crews is found under all conditions, the point at which any additional maintenance crews does not reduce the total launch time. An additional discussion is included about how these results change if the operations are relieved of the bottleneck of installing the holdback bar at launch time.

Bridging the Scale Gap from Leaf to Canopy in Biosphere-Atmosphere Gas and Particle Exchanges

Terrestrial ecosystems, occupying more than 25% of the Earth's surface, can serve as

`biological valves' in regulating the anthropogenic emissions of atmospheric aerosol

particles and greenhouse gases (GHGs) as responses to their surrounding environments.

While the signicance of quantifying the exchange rates of GHGs and atmospheric

aerosol particles between the terrestrial biosphere and the atmosphere is

hardly questioned in many scientic elds, the progress in improving model predictability,

data interpretation or the combination of the two remains impeded by

the lack of precise framework elucidating their dynamic transport processes over a

wide range of spatiotemporal scales. The diculty in developing prognostic modeling

tools to quantify the source or sink strength of these atmospheric substances

can be further magnied by the fact that the climate system is also sensitive to the

feedback from terrestrial ecosystems forming the so-called `feedback cycle'. Hence,

the emergent need is to reduce uncertainties when assessing this complex and dynamic

feedback cycle that is necessary to support the decisions of mitigation and

adaptation policies associated with human activities (e.g., anthropogenic emission

controls and land use managements) under current and future climate regimes.

With the goal to improve the predictions for the biosphere-atmosphere exchange

of biologically active gases and atmospheric aerosol particles, the main focus of this

dissertation is on revising and up-scaling the biotic and abiotic transport processes

from leaf to canopy scales. The validity of previous modeling studies in determining

iv

the exchange rate of gases and particles is evaluated with detailed descriptions of their

limitations. Mechanistic-based modeling approaches along with empirical studies

across dierent scales are employed to rene the mathematical descriptions of surface

conductance responsible for gas and particle exchanges as commonly adopted by all

operational models. Specically, how variation in horizontal leaf area density within

the vegetated medium, leaf size and leaf microroughness impact the aerodynamic attributes

and thereby the ultrane particle collection eciency at the leaf/branch scale

is explored using wind tunnel experiments with interpretations by a porous media

model and a scaling analysis. A multi-layered and size-resolved second-order closure

model combined with particle

uxes and concentration measurements within and

above a forest is used to explore the particle transport processes within the canopy

sub-layer and the partitioning of particle deposition onto canopy medium and forest

oor. For gases, a modeling framework accounting for the leaf-level boundary layer

eects on the stomatal pathway for gas exchange is proposed and combined with sap

ux measurements in a wind tunnel to assess how leaf-level transpiration varies with

increasing wind speed. How exogenous environmental conditions and endogenous

soil-root-stem-leaf hydraulic and eco-physiological properties impact the above- and

below-ground water dynamics in the soil-plant system and shape plant responses

to droughts is assessed by a porous media model that accommodates the transient

water

ow within the plant vascular system and is coupled with the aforementioned

leaf-level gas exchange model and soil-root interaction model. It should be noted

that tackling all aspects of potential issues causing uncertainties in forecasting the

feedback cycle between terrestrial ecosystem and the climate is unrealistic in a single

dissertation but further research questions and opportunities based on the foundation

derived from this dissertation are also brie

y discussed.

Coupled diusion and mechanics in battery electrodes

Thesis (Ph.D.)--University of Washington, 2016-08

Mechanizmy wybiórczości środowiskowej u świstunki leśnej Phylloscopus sibilatrix

Wydział Biologii

Using Intelligent Agents to Understand Management Practices and Retail Productivity

Intelligent agents offer a new and exciting way of understanding the world of work. In this paper we apply agent-based modeling and simulation to investigate a set of problems in a retail context. Specifically, we are working to understand the relationship between human resource management practices and retail productivity. Despite the fact we are working within a relatively novel and complex domain, it is clear that intelligent agents could offer potential for fostering sustainable organizational capabilities in the future. The project is still at an early stage. So far we have conducted a case study in a UK department store to collect data and capture impressions about operations and actors within departments. Furthermore, based on our case study we have built and tested our first version of a retail branch simulator which we will present in this paper.

Understanding Retail Productivity by Simulating Management Practices

Intelligent agents offer a new and exciting way of understanding the world of work. In this paper we apply agent-based modeling and simulation to investigate a set of problems in a retail context. Specifically, we are working to understand the relationship between human resource management practices and retail productivity. Despite the fact we are working within a relatively novel and complex domain, it is clear that intelligent agents could offer potential for fostering sustainable organizational capabilities in the future. Our research so far has led us to conduct case study work with a top ten UK retailer, collecting data in four departments in two stores. Based on our case study data we have built and tested a first version of a department store simulator. In this paper we will report on the current development of our simulator which includes new features concerning more realistic data on the pattern of footfall during the day and the week, a more differentiated view of customers, and the evolution of customers over time. This allows us to investigate more complex scenarios and to analyze the impact of various management practices.