Prediction of thermodynamic properties for fluid nitrogen with molecular dynamics simulations

Molecular dynamics simulation results in the isochoric isothermal ensemble are reported for a two-center Lennard Jones model of fluid nitrogen characterized by the fixed molecular elongationL = 1 = 0.3292, New values of and were determined by fitting the vapor pressure and the saturated liquid density of the model to experimental data at 94,67 K. The required vapor liquid equilibrium data of the model were taken from a study using the NpT + test particle method. The resulting values are k = 36.32013 K (36.673 K) and = 0.32973 nm (0.33073 nm), with values in parentheses being those obtained previously from a Weeks Chandler Andersen-type perturbation theory. Then pressures and internal energies were calculated by molecular simulations for 110 state points in the temperature range from 72 to 330 K and for densities up to 35 mol · L¹. Comparison of the predictions based on the new parameters with the empirical equation of state of Jacobsen et al. shows good to excellent agreement except in the near-critical region. Moreover. for almost all state points the new parameters yield an improvement over old ones from perturbation theory.     

DuD Recht

DuD Recht

DuD Recht     

Formal testing for separation assurance

In order to address the rapidly increasing load of air traffic operations, innovative algorithms and software systems must be developed for the next generation air traffic control. Extensive verification of such novel algorithms is key for their adoption by industry. Separation assurance algorithms aim at predicting if two aircraft will get closer to each other than a minimum safe distance; if loss of separation is predicted, they also propose a change of course for the aircraft to resolve this potential conflict. In this paper, we report on our work towards developing an advanced testing framework for separation assurance. Our framework supports automated test case generation and testing, and defines test oracles that capture algorithm requirements. We discuss three different approaches to test-case generation, their application to a separation assurance prototype, and their respective strengths and weaknesses. We also present an approach for statistical analysis of the large numbers of test results obtained from our framework.     

Virtual worlds as knowledge management platform – a practice‐perspective

Virtual worlds, as electronic environments where individuals can interact in a realistic manner in form of avatars, are increasingly used by gamers, consumers and employees. Therefore, they provide opportunities for reinventing business processes. Especially, effective knowledge management (KM) requires the use of appropriate information and communication technology (ICT) as well as social interaction. Emerging virtual worlds enable new ways to support knowledge and knowing processes because these virtual environments consider social aspects that are necessary for knowledge creating and knowledge sharing processes. Thus, collaboration in virtual worlds resembles real‐life activities. In this paper, we shed light on the use of Second Life (SL) as a KM platform in a real‐life setting. To explore the potential and current usage of virtual worlds for knowledge and knowing activities, we conducted a qualitative study at IBM. We interviewed IBM employees belonging to a special workgroup called ‘Web 2.0/virtual worlds’ in order to gain experience in generating and exchanging knowledge by virtually collaborating and interacting. Our results show that virtual worlds – if they are able to overcome problems like platform stability, user interface or security issues – bear the potential to serve as a KM platform. They facilitate global and simultaneous interaction, create a common context for collaboration, combine different tools for communication and enhance knowledge and knowing processes.     

Geometric Bone Modeling: From Macro to Micro Structures

There is major interest within the bio-engineering community in developing accurate and non-invasive means for visualizing, modeling and analyzing bone micro-structures. Bones are composed of hierarchical bio-composite materials characterized by complex multi-scale structural geometry. The process of reconstructing a volumetric bone model is usually based upon CT/MRI scanned images. Meshes generated by current commercial CAD systems cannot be used for further modeling or analysis. Moreover, recently develop...     

Boundaries and roles: Positioning and social location in the Virtual Math Teams (VMT) online community

As research in Computer-Supported Collaborative Learning (CSCL) expands its understanding of joint knowledge building, new perspectives on how social reality is constructed become necessary. Our research concentrates on the longitudinal or diachronic trajectories of Virtual Math Teams (VMT) at The Math Forum, an online community supporting mathematical inquiry. We investigate how these virtual teams constitute themselves while engaged in building collaborative knowledge. We describe as well, through the lens of positioning theory, the interactional activities that allow participants to situate themselves, others, and their collective knowledge resources over time. Our analysis suggests that positioning work is central to constructing a sustained problem space and illustrates how the configurations of positions and resources that co-participants put forward through interaction might change across a team’s trajectory. These changes constitute and are sensitive to the participants’ evolving reasoning routines and other forms of joint participation uniquely related knowledge building. In addition, we show that the VMT activity system affords participants a level of disciplinary engagement which is partly illustrated by active engagement in positioning work. Finally, we suggest that an interactional approach to roles and participation provides a fruitful framework for researchers, designers, and practitioners interested in understanding and creating engaging CSCL interactions.     

Model Checking Games for the Quantitative μ-Calculus

We investigate quantitative extensions of modal logic and the modal μ-calculus, and study the question whether the tight connection between logic and games can be lifted from the qualitative logics to their quantitative counterparts. It turns out that, if the quantitative μ-calculus is defined in an appropriate way respecting the duality properties between the logical operators, then its model checking problem can indeed be characterised by a quantitative variant of parity games. However, these quantitative games have quite different properties than their classical counterparts, in particular they are, in general, not positionally determined. The correspondence between the logic and the games goes both ways: the value of a formula on a quantitative transition system coincides with the value of the associated quantitative game, and conversely, the values of quantitative parity games are definable in the quantitative μ-calculus.     

Thermodynamic modeling of the C–Pu–U system

The ternary C–Pu–U system is thermodynamically assessed to pursue the development of a thermodynamic database for future nuclear fuels. The substitution model was used for the liquid phase, and a two-sublattice model for the PuC–UC monocarbide, PuC₂–UC₂ dicarbide and Pu₂C₃–U₂C₃ sesquicarbide phases. Ternary interaction parameters were adjusted on the experimental information for the phase relationships. Isoplethal and isothermal ternary sections, as well as some liquidus temperatures are calculated and compared with the experimental data. The overall agreement is discussed, and shows that experimental uncertainties still remain.