BSP -Style Computation: A Semantic Investigation

A BSP (Bulk Synchronous Parallelism) computation is characterized by the generation of asynchronous messages in packages during independent execution of a number of processes and their subsequent delivery at synchronization points. Bundling messages together represents a significant departure from the traditional ‘one communication at a time’ approach. In this paper the semantic consequences of communication packaging are explored. In particular, the BSP communication structure is identified with a general form of substitution—predicate substitution. Predicate substitution provides a means of reasoning about the synchronized delivery of asynchronous communications when the immediate programming context does not explicitly refer to the variables that are to be updated (unlike traditional operations, such as the assignment $x := e$, where the names of the updated variables can be extracted from the context). Proofs of implementations of Newton's root finding method and prefix sum are used to illustrate the practical application of the proposed approach.

Applying a QSPR correlation to the prediction of surface tensions of ionic liquids

Ionic liquids (ILs) have attracted large amount of interest due to their unique properties. Although large effort has been focused on the investigation of their potential application, characterization of ILs properties and structure–property relationships of ILs are poorly understood. Computer aided molecular design (CAMD) of ionic liquids (ILs) can only be carried if predictive computational methods for the ILs properties are available. The limited availability of experimental data and their quality have been preventing the development of such tools. Based on experimental surface tension data collected from the literature and measured at our laboratory, it is here shown how a quantitative structure–property relationship (QSPR) correlation for parachors can be used along with an estimation method for the densities to predict the surface tensions of ILs. It is shown that a good agreement with literature data is obtained. For circa 40 ionic liquids studied a mean percent deviation (MPD) of 5.75% with a maximum deviation inferior to 16% was observed. A correlation of the surface tensions with the molecular volumes of the ILs was developed for estimation of the surface tensions at room temperature. It is shown that it can describe the experimental data available within a 4.5% deviation. The correlations here developed can thus be used to evaluate the surface tension of ILs for use in process design or in the CAMD of new ionic liquids.