As the availability of fossil fuels and their impact on the environment receive ever increasing attention, there is a global push towards the development of energy systems that make use of alternative forms of chemical energy. Of the many interesting possibilities, the hydrogen molecule holds a place of particular prominence due to its very clean combustion. In the proposed Hydrogen Economy, th...

We developed a multiple state transition path sampling (TPS) approach in which it is possible to simultaneously sample pathways connecting a number of different stable states. Based on the original formulation of the TPS we have extended the path ensemble to include trajectories connecting not only two distinct stable states but any two states defined within a system. The multiple state TPS app...

We review recent results about the macroscopic description of phase separation in the 2D Ising model, with special emphasis on boundary effects and related surface phase transitions. In particular, after having recalled some facts about the wetting transition, we describe two situations in which this transition has major consequences at the macroscopic scale. We also briefly describe a more gen...

This paper presents a systematic approach to proving temporal properties of arbitrary Z specifications. The approach involves (i) transforming the Z specification to an abstract temporal structure (or state transition system), (ii) applying a model checker to the temporal structure, (iii) determining whether the temporal structure is too abstract based on the model checking result and (iv) refi...

In an earlier work [AČJYK00] we presented a general framework for verification of infinite-state transition systems, where the transition relation is monotonic with respect to a well quasi-ordering on the set of states. In this paper, we investigate extending the framework from the context of transition systems to that of games. We show that monotonic games are in general undecidable. We identi...

It is clearly in the tradition of biologists to conceptualize the dynamical evolution of biological systems in terms of state-transitions of biological objects. This paper is mainly concerned with (but obviously not limited too) the immunological branch of biology and shows how the adoption of UML (Unified Modeling Language) state-transition diagrams can ease the modeling, the understanding, th...

OF THESIS STATE TRANSITION DIAGRAM DEPENDENCY DETECTION I present an algorithm that builds state transition diagrams out of event traces, in order to find causal relationships between the various events in these traces. The main application of this algorithm is high-level debugging (for situations where it is difficult or impossible to replicate a specific instance of a failure). But many other...

This paper introduces a graphical notation called algebraic state transition diagrams (ASTD), which allows for the combination of state transition diagrams using classical process algebra operators like sequence, iteration, parallel composition, quantified choice and quantified synchronization. It is inspired from automata, statecharts and process algebras. Hence, it combines the strength of al...

THE KEY TO UNDERSTANDING THE FUNDAMENTAL PROCESSES OF CATALYSIS IS THE TRANSITION STATE (TS): indeed, catalysis is a transition-state molecular recognition event. Practical objectives, such as the design of TS analogues as potential drugs, or the design of synthetic catalysts (including catalytic antibodies), require prior knowledge of the TS structure to be mimicked. Examples, both old and new...