A hybrid molecular dynamics/fluctuating hydrodynamics method for modelling liquids at multiple scales in space and time

A new 3D implementation of a hybrid model based on the analogy with two-phase hydrodynamics has been developed for the simulation of liquids at microscale. The idea of the method is to smoothly combine the atomistic description in the molecular dynamics zone with the Landau-Lifshitz fluctuating hydrodynamics representation in the rest of the system in the framework of macroscopic conservation laws through the use of a single "zoom-in" user-defined function s that has the meaning of a partial concentration in the two-phase analogy model. In comparison with our previous works, the implementation has been extended to full 3D simulations for a range of atomistic models in GROMACS from argon to water in equilibrium conditions with a constant or a spatially variable function s. Preliminary results of simulating the diffusion of a small peptide in water are also reported.

Design software architecture models using ontology

Software architecture plays an essential role in the high level description of a system design, where the structure and communication are emphasized. Despite its importance in the software engineering process, the lack of formal description and automated verification hinders the development of good software architecture models. In this paper, we present an approach to support the rigorous design and verification of software architecture models using the semantic web technology. We view software architecture models as ontology representations, where their structures and communication constraints are captured by the Web Ontology Language (OWL) and the Semantic Web Rule Language (SWRL). Specific configurations on the design are represented as concrete instances of the ontology, to which their structures and dynamic behaviors must conform. Furthermore, ontology reasoning tools can be applied to perform various automated verification on the design to ensure correctness, such as consistency checking, style recognition, and behavioral inference.