Interactive Chemical Reactivity Exploration

Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box search methods to find intermediates and transition-state structures might fail in such situations because of the high-dimensionality of the potential energy surface. Here, we propose the concept of interactive chemical reactivity exploration to effectively introduce the chemist's intuition into the search process. We employ a haptic pointer device with force-feedback to allow the operator the direct manipulation of structures in three dimensions along with simultaneous perception of the quantum mechanical response upon structure modification as forces. We elaborate on the details of how such an interactive exploration should proceed and which technical difficulties need to be overcome. All reactivity-exploration concepts developed for this purpose have been implemented in the Samson programming environment.Comment: 36 pages, 14 figure

Unfolding the impacts of transaction-specific investments: Moderation by out-of-thechannel-loop perceptions and achievement orientations

When distribution channel partners make specific investments, tailored to a particular supplier, it could prompt either opportunism or beneficial (e.g., extra-role) behaviors. The impact of the investment in turn may depend on whether the channel partner perceives that it is being left out of the channel loop by the supplier, as well as that partner’s achievement orientation. This study considers a sample of 155 IT professional service firms and finds that their knowledge-intensive, transaction-specific investments (TSIs) encourage distinct behavioral intentions. If they perceive that the supplier is leaving them out of the channel loop, the effects of the TSIs get amplified in relation to opportunistic and extra-role behavioral intentions. Furthermore, the firms’ achievement orientation moderates these influences. Suppliers thus should attend closely to achievement-oriented partners to ensure they do not perceive that they have been left out of the channel loop

Design and Evaluation of a Probabilistic Music Projection Interface

We describe the design and evaluation of a probabilistic interface for music exploration and casual playlist generation. Predicted subjective features, such as mood and genre, inferred from low-level audio features create a 34- dimensional feature space. We use a nonlinear dimensionality reduction algorithm to create 2D music maps of tracks, and augment these with visualisations of probabilistic mappings of selected features and their uncertainty. We evaluated the system in a longitudinal trial in users’ homes over several weeks. Users said they had fun with the interface and liked the casual nature of the playlist generation. Users preferred to generate playlists from a local neighbourhood of the map, rather than from a trajectory, using neighbourhood selection more than three times more often than path selection. Probabilistic highlighting of subjective features led to more focused exploration in mouse activity logs, and 6 of 8 users said they preferred the probabilistic highlighting mode

Basic calculation proficiency and mathematics achievement in elementary school children

The relation between skill in simple addition and subtraction and more general math achievement in elementary school is well established but not understood. Both the intrinsic importance of skill in simple calculation for math and the influence of conceptual knowledge and cognitive factors (working memory, processing speed, oral language) on simple calculation and math are plausible. The authors investigated the development of basic calculation fluency and its relations to math achievement and other factors by tracking a group of 259 United Kingdom English children from second to third grade. In both grades the group did not retrieve the solutions to most problems, but their math achievement was typical. Improvement in basic calculation proficiency was partially predicted by conceptual knowledge and cognitive factors. These factors only partially mediated the relation between basic calculation and math achievement. The relation between reading and math was wholly mediated by number measures and cognitive factors

Benefits from synergies and advanced technologies for an advanced-technology space station

A configuration for a second-generation advanced technology space station has been defined in a series of NASA-sponsored studies. Definitions of subsystems specifically addressed opportunities for beneficial synergistic interactions and those potential synergies and their benefits are identified. One of the more significant synergistic benefits involves the multi-function utilization of water within a large system that generates artificial gravity by rotation. In such a system, water not only provides the necessary crew life support, but also serves as counterrotator mass, as moveable ballast, and as a source for propellant gases. Additionally, the synergistic effects between advanced technology materials, operation at reduced artificial gravity, and lower cabin atmospheric pressure levels show beneficial interactions that can be quantified in terms of reduced mass to orbit

Design of a Microgravity Hybrid Inflatable Airlock

Spacewalks, or extra-vehicular activities (EVAs), are a critical component of human space exploration for science activities and habitat construction and maintenance. For NASA's proposed lunar Gateway system, an airlock module is required for vehicle maintenance, repair, and exploration. Traditional airlock structures are fully metallic, with two chambers, known as an equipment lock and a crew lock. The larger volume, called the equipment lock, serves as the storage, logistics and electronics area, while the smaller volume, called the crew lock, serves as the volume to transition from the vacuum of space to the pressurized cabin. A traditional metallic structure design offers mass efficiency for these elements, but cannot offer volume efficiency. The potential to use an inflatable fabric pressure shell supplemented by a metallic support structure allows for efficiency in both mass and volume. Inflatable structures are being used for human habitable space modules, starting with the Bigelow Expandable Activities Module on the International Space Station. They are high-strength fabric-based structures that are compactly stowed for launch and then, once in space, they are expanded and rigidized with internal pressure. They provide significant launch volume savings over metallic structures. For Gateway, a hybrid airlock design is proposed with both metallic and inflatable structural elements, taking advantage of each material's capabilities. A metallic equipment lock serves as both a docking node and provides pressurized volume for pre-EVA activities including pre-breathe and suit donning/doffing. A rigid equipment lock offers stowage space during launch for integrated hardware and suits. Adding an integrated inflatable crew lock provides the volume required for EVAs with minimal use of launch volume. Using dual inflatable crew locks provides redundancy and the capability to move large pieces of equipment into and out of the vehicle for repair and maintenance. The inflatable crew lock is deflated and packaged in the launch shroud and expanded after installation on the Gateway. This packing capability allows additional volume to be added to the equipment lock and fully utilize the capability of the launch vehicle. This report outlines the work completed to design, analyze, and test the systems of a microgravity airlock with inflatable crew locks. In detail, it includes launch vehicles, structural sizing of the metallic equipment lock, the fabric layers of the inflatable crew lock, the internal structure of the crew lock, the space suit interface elements, the crew restraint system, the hatches and pass-throughs, the material and thermal elements, and the crew operations for the usage of the system. This paper is meant to offer a reference design for a hybrid microgravity airlock design for deep space human exploration

Some Epistemic Roles for Curiosity

I start with a critical discussion of some attempts to ground epistemic normativity in curiosity. Then I develop three positive proposals. The first of these proposals is more or less purely philosophical; the second two reside at the interdisciplinary borderline between philosophy and psychology. The proposals are independent and rooted in different literatures. Readers uninterested in the first proposal (and the critical discussion preceding it) may nonetheless be interested in the second two proposals, and vice versa. The proposals are as follows. First I argue that, among several ways in which the notion of curiosity might be used to delineate significant truths from trivial ones, a particular way is the most promising. Second, I argue that curiosity has some underappreciated epistemic roles involving memory. Third, I argue that curiosity has some underappreciated epistemic roles involving coherence

A Monitoring Language for Run Time and Post-Mortem Behavior Analysis and Visualization

UFO is a new implementation of FORMAN, a declarative monitoring language, in which rules are compiled into execution monitors that run on a virtual machine supported by the Alamo monitor architecture.Comment: In M. Ronsse, K. De Bosschere (eds), proceedings of the Fifth International Workshop on Automated Debugging (AADEBUG 2003), September 2003, Ghent. cs.SE/030902