Dynamic high-resolution computer simulation of electrophoretic enantiomer separations with neutral cyclodextrins as chiral selectors.

GENTRANS, a comprehensive one-dimensional dynamic simulator for electrophoretic separations and transport, was extended for handling electrokinetic chiral separations with a neutral ligand. The code can be employed to study the 1:1 interaction of monovalent weak and strong acids and bases with a single monovalent weak or strong acid or base additive, including a neutral cyclodextrin, under real experimental conditions. It is a tool to investigate the dynamics of chiral separations and to provide insight into the buffer systems used in chiral capillary zone electrophoresis (CZE) and chiral isotachophoresis. Analyte stacking across conductivity and buffer additive gradients, changes of additive concentration, buffer component concentration, pH, and conductivity across migrating sample zones and peaks, and the formation and migration of system peaks can thereby be investigated in a hitherto inaccessible way. For model systems with charged weak bases and neutral modified β-cyclodextrins at acidic pH, for which complexation constants, ionic mobilities, and mobilities of selector-analyte complexes have been determined by CZE, simulated and experimentally determined electropherograms and isotachopherograms are shown to be in good agreement. Simulation data reveal that CZE separations of cationic enantiomers performed in phosphate buffers at low pH occur behind a fast cationic migrating system peak that has a small impact on the buffer composition under which enantiomeric separation takes place.

Dynamic computer simulation of electrophoretic enantiomer migration order and separation in presence of a neutral cyclodextrin

One-dimensional dynamic computer simulation was employed to investigate the separation and migration order change of ketoconazole enantiomers at low pH in presence of increasing amounts of (2-hydroxypropyl)-β-cyclodextrin (OHP-β-CD). The 1:1 interaction of ketoconazole with the neutral cyclodextrin was simulated under real experimental conditions and by varying input parameters for complex mobilities and complexation constants. Simulation results obtained with experimentally determined apparent ionic mobilities, complex mobilities, and complexation constants were found to compare well with the calculated separation selectivity and experimental data. Simulation data revealed that the migration order of the ketoconazole enantiomers at low (OHP-β-CD) concentrations (i.e. below migration order inversion) is essentially determined by the difference in complexation constants and at high (OHP-β-CD) concentrations (i.e. above migration order inversion) by the difference in complex mobilities. Furthermore, simulations with complex mobilities set to zero provided data that mimic migration order and separation with the chiral selector being immobilized. For the studied CEC configuration, no migration order inversion is predicted and separations are shown to be quicker and electrophoretic transport reduced in comparison to migration in free solution. The presented data illustrate that dynamic computer simulation is a valuable tool to study electrokinetic migration and separations of enantiomers in presence of a complexing agent.

Advances in understanding energy consumption behavior and the governance of its change - Outline of an integrated framework

Transforming today’s energy systems in industrialized countries requires a substantial reduction of the total energy consumption at the individual level. Selected instruments have been found to be effective in changing people’s behavior in single domains. However, the so far weak success story on reducing overall energy consumption indicates that our understanding of the determining factors of individual energy consumption as well as of its change is far from being conclusive. Among others, the scientific state of the art is dominated by analyzing single domains of consumption and by neglecting embodied energy. It also displays strong disciplinary splits and the literature often fails to distinguish between explaining behavior and explaining change of behavior. Moreover, there are knowledge gaps regarding the legitimacy and effectiveness of the governance of individual consumption behavior and its change. Against this backdrop, the aim of this paper is to establish an integrated interdisciplinary framework that offers a systematic basis for linking the different aspects in research on energy related consumption behavior, thus paving the way for establishing a better evidence base to inform societal actions. The framework connects the three relevant analytical aspects of the topic in question: (1) It systematically and conceptually frames the objects, i.e. the energy consumption behavior and its change (explananda); (2) it structures the factors that potentially explain the energy consumption behavior and its change (explanantia); (3) it provides a differentiated understanding of change inducing interventions in terms of governance. Based on the existing states of the art approaches from different disciplines within the social sciences the proposed framework is supposed to guide interdisciplinary empirical research.

Computer simulation of electrophoretic aspects of enantiomer migration and separation in capillary electrochromatography with a neutral selector.

A computer simulation study describing the electrophoretic separation and migration of methadone enantiomers in presence of free and immobilized (2-hydroxypropyl)-β-CD is presented. The 1:1 interaction of methadone with the neutral CD was simulated by using experimentally determined mobilities and complexation constants for the complexes in a low-pH BGE comprising phosphoric acid and KOH. The use of complex mobilities represents free solution conditions with the chiral selector being a buffer additive, whereas complex mobilities set to zero provide data that mimic migration and separation with the chiral selector being immobilized, that is CEC conditions in absence of unspecific interaction between analytes and the chiral stationary phase. Simulation data reveal that separations are quicker, electrophoretic displacement rates are reduced, and sensitivity is enhanced in CEC with on-column detection in comparison to free solution conditions. Simulation is used to study electrophoretic analyte behavior at the interface between sample and the CEC column with the chiral selector (analyte stacking) and at the rear end when analytes leave the environment with complexation (analyte destacking). The latter aspect is relevant for off-column analyte detection in CEC and is described here for the first time via the dynamics of migrating analyte zones. Simulation provides insight into means to counteract analyte dilution at the column end via use of a BGE with higher conductivity. Furthermore, the impact of EOF on analyte migration, separation, and detection for configurations with the selector zone being displaced or remaining immobilized under buffer flow is simulated. In all cases, the data reveal that detection should occur within or immediately after the selector zone.

Impact of Taylor-Aris diffusivity on analyte and system zone dispersion in CZE assessed by computer simulation and experimental validation.

Application of pressure-driven laminar flow has an impact on zone and boundary dispersion in open tubular CE. The GENTRANS dynamic simulator for electrophoresis was extended with Taylor-Aris diffusivity which accounts for dispersion due to the parabolic flow profile associated with pressure-driven flow. Effective diffusivity of analyte and system zones as functions of the capillary diameter and the amount of flow in comparison to molecular diffusion alone were studied for configurations with concomitant action of imposed hydrodynamic flow and electroosmosis. For selected examples under realistic experimental conditions, simulation data are compared with those monitored experimentally using modular CE setups featuring both capacitively coupled contactless conductivity and UV absorbance detection along a 50 μm id fused-silica capillary of 90 cm total length. The data presented indicate that inclusion of flow profile based Taylor-Aris diffusivity provides realistic simulation data for analyte and system peaks, particularly those monitored in CE with conductivity detection.

Cerebellar mechanisms for motor learning: Testing predictions from a large-scale computer simulation

The cerebellum is the major brain structure that contributes to our ability to improve movements through learning and experience. We have combined computer simulations with behavioral and lesion studies to investigate how modification of synaptic strength at two different sites within the cerebellum contributes to a simple form of motor learning—Pavlovian conditioning of the eyelid response. These studies are based on the wealth of knowledge about the intrinsic circuitry and physiology of the cerebellum and the straightforward manner in which this circuitry is engaged during eyelid conditioning. Thus, our simulations are constrained by the well-characterized synaptic organization of the cerebellum and further, the activity of cerebellar inputs during simulated eyelid conditioning is based on existing recording data. These simulations have allowed us to make two important predictions regarding the mechanisms underlying cerebellar function, which we have tested and confirmed with behavioral studies. The first prediction describes the mechanisms by which one of the sites of synaptic modification, the granule to Purkinje cell synapses (gr → Pkj) of the cerebellar cortex, could generate two time-dependent properties of eyelid conditioning—response timing and the ISI function. An empirical test of this prediction using small, electrolytic lesions of the cerebellar cortex revealed the pattern of results predicted by the simulations. The second prediction made by the simulations is that modification of synaptic strength at the other site of plasticity, the mossy fiber to deep nuclei synapses (mf → nuc), is under the control of Purkinje cell activity. The analysis predicts that this property should confer mf → nuc synapses with resistance to extinction. Thus, while extinction processes erase plasticity at the first site, residual plasticity at mf → nuc synapses remains. The residual plasticity at the mf → nuc site confers the cerebellum with the capability for rapid relearning long after the learned behavior has been extinguished. We confirmed this prediction using a lesion technique that reversibly disconnected the cerebellar cortex at various stages during extinction and reacquisition of eyelid responses. The results of these studies represent significant progress toward a complete understanding of how the cerebellum contributes to motor learning. ^

Computer Simulation of Crowd Dynamics and Destructive Crowd Behavior

The social processes that lead to destructive behavior in celebratory crowds can be studied through an agent-based computer simulation. Riots are an increasingly common outcome of sports celebrations, and pose the potential for harm to participants, bystanders, property, and the reputation of the groups with whom participants are associated. Rioting cannot necessarily be attributed to the negative emotions of individuals, such as anger, rage, frustration and despair. For instance, the celebratory behavior (e.g., chanting, cheering, singing) during UConn’s “Spring Weekend” and after the 2004 NCAA Championships resulted in several small fires and overturned cars. Further, not every individual in the area of a riot engages in violence, and those who do, do not do so continuously. Instead, small groups carry out the majority of violent acts in relatively short-lived episodes. Agent-based computer simulations are an ideal method for modeling complex group-level social phenomena, such as celebratory gatherings and riots, which emerge from the interaction of relatively “simple” individuals. By making simple assumptions about individuals’ decision-making and behaviors and allowing actors to affect one another, behavioral patterns emerge that cannot be predicted by the characteristics of individuals. The computer simulation developed here models celebratory riot behavior by repeatedly evaluating a single algorithm for each individual, the inputs of which are affected by the characteristics of nearby actors. Specifically, the simulation assumes that (a) actors possess 1 of 5 distinct social identities (group memberships), (b) actors will congregate with actors who possess the same identity, (c) the degree of social cohesion generated in the social context determines the stability of relationships within groups, and (d) actors’ level of aggression is affected by the aggression of other group members. Not only does this simulation provide a systematic investigation of the effects of the initial distribution of aggression, social identification, and cohesiveness on riot outcomes, but also an analytic tool others may use to investigate, visualize and predict how various individual characteristics affect emergent crowd behavior.

Link between energy consumption per hour of activity and productivity of labour

The data set shows energy consumption per hour of work (in MJ/hour), and labour productivity (in USD/hour) in the PS economic sector (Energy & Mining + Industry + Construction) for the period 1970-2009 and for the following countries: Germany, Spain, USA, Canada, Italy, UK, France, Japan. The intention is to look at the relationship between energy consumption as a driver of improvements in the productivity of labour. This is of particular relevance for the discussion of reducing working time in the context of the 'degrowth' debate, as it is done in the article to which this data is a suplement.

Evaluation of the influence of toll systems on energy consumption and CO2 emissions: A case study of a Spanish highway

This paper studies the energy consumption and subsequent CO2 emissions of road highway transportation under three toll systems in Spain for four categories of vehicles: cars, vans, buses and articulated trucks. The influence of toll systems is tested for a section of AP-41 highway between Toledo and Madrid. One system is free flow, other is traditional stop and go and the last toll system operates with an electronic toll collection (ETC) technology. Energy consumption and CO2 emissions were found to be closely related to vehicle mass, wind exposure, engine efficiency and acceleration rate. These parameters affect, directly or indirectly, the external forces which determine the energy consumption. Reducing the magnitude of these forces through an appropriate toll management is an important way of improving the energy performance of vehicles. The type of toll system used can have a major influence on the energy efficiency of highway transportation and therefore it is necessary to consider free flow.

A simplified energy consumption model for fiber-based Next Generation Access Networks

ICTs account nowadays for 2% of total carbon emissions. However, in a time when strict measures to reduce energyconsumption in all the industrial and services sectors are required, the ICT sector faces an increase in services and bandwidth demand. The deployment of NextGenerationNetworks (NGN) will be the answer to this new demand and specifically, the NextGenerationAccessNetworks (NGANs) will provide higher bandwidth access to users. Several policy and cost analysis are being carried out to understand the risks and opportunities of new deployments, though the question of which is the role of energyconsumption in NGANs seems off the table. Thus, this paper proposes amodel to analyze the energyconsumption of the main fiber-based NGAN architectures, i.e. Fiber To The House (FTTH) in both Passive Optical Network (PON) and Point-to-Point (PtP) variations, and FTTx/VDSL. The aim of this analysis is to provide deeper insight on the impact of new deployments on the energyconsumption of the ICT sector and the effects of energyconsumption on the life-cycle cost of NGANs. The paper presents also an energyconsumption comparison of the presented architectures, particularized in the specific geographic and demographic distribution of users of Spain, but easily extendable to other countries.

Environmental analysis of residential building facades through energy consumption, GHG emissions and costs

This paper provides some results on the potential to minimize environmental impacts in residential buildings life cycle, through façade design strategies, analyzing also their impact on costs from a lifecycle perspective. On one hand, it assesses the environmental damage produced by the materials of the building envelope, and on the other, the benefits they offer in terms of habitability and liveability in the use phase. The analysis includes several design parameters used both for rehabilitation of existing facades, as for new facades, trying to cover various determinants and proposing project alternatives. With this study we intended to contribute to address the energy challenges for the coming years, trying also to propose pathways for innovative solutions for the building envelope.

Safe upper-bounds inference of energy consumption for java bytecode applications

Abstract is not available.

A Simplified Energy Consumption Model for Fibre-Based Next Generation Access Networks

Presentación realizada en el PhD Seminar del ITS 2011 en Budapest. ICTs (Information and Communication Technologies) currently account for 2% of total carbon emissions. However, although modern standards require strict measures to reduce energy consumption across all industrial and services sectors, the ICT sector also faces an increase in services and bandwidth demand. The deployment of Next Generation Networks (NGN) will be the answer to this new demand; more specifically, Next Generation Access Networks (NGANs) will provide higher bandwidth access to users. Several policy and cost analyses are being carried out to understand the risks and opportunities of new deployments, but the question of what role energy consumption plays in NGANs seems off the table. Thus, this paper proposes a model to analyse the energy consumption of the main fibre-based NGAN architectures: Fibre To The House (FTTH), in both Passive Optical Network (PON) and Point-to-Point (PtP) variations, and FTTx/VDSL. The aim of this analysis is to provide deeper insight on the impact of new deployments on the energy consumption of the ICT sector and the effects of energy consumption on the life-cycle cost of NGANs. The paper also presents an energy consumption comparison of the presented architectures, particularised to the specific geographic and demographic distribution of users of Spain but easily extendable to other countries.

Economics and forecast of energy consumption in NGN networks: the case of Spain

Reducing energy consumption is one of the main goals of sustainability planning in most countries. For instance in Europe, the EC established the objectives in the Communication “20 20 by 2020 Europe's climate change opportunity”.

On the economics of energy consumption in 4G networks: the case of Spain

Reducing energy consumption is one of the main challenges in most countries. For example, European Member States agreed to reduce greenhouse gas (GHG) emissions by 20% in 2020 compared to 1990 levels (EC 2008). Considering each sector separately, ICTs account nowadays for 2% of total carbon emissions. This percentage will increase as the demand of communication services and applications steps up. At the same time, the expected evolution of ICT-based developments - smart buildings, smart grids and smart transportation systems among others - could result in the creation of energy-saving opportunities leading to global emission reductions (Labouze et al. 2008), although the amount of these savings is under debate (Falch 2010). The main development required in telecommunication networks ?one of the three major blocks of energy consumption in ICTs together with data centers and consumer equipment (Sutherland 2009) ? is the evolution of existing infrastructures into ultra-broadband networks, the so-called Next Generation Networks (NGN). Fourth generation (4G) mobile communications are the technology of choice to complete -or supplement- the ubiquitous deployment of NGN. The risk and opportunities involved in NGN roll-out are currently in the forefront of the economic and policy debate. However, the issue of which is the role of energy consumption in 4G networks seems absent, despite the fact that the economic impact of energy consumption arises as a key element in the cost analysis of this type of networks. Precisely, the aim of this research is to provide deeper insight on the energy consumption involved in the usage of a 4G network, its relationship with network main design features, and the general economic impact this would have in the capital and operational expenditures related with network deployment and usage.