Molecular dynamics computer simulation of scratch resistance testing of polymers: visualization

Experimental scratch resistance testing provides two numbers: the penetration depth Rp and the healing depth Rh. In molecular dynamics computer simulations, we create a material consisting of N statistical chain segments by polymerization; a reinforcing phase can be included. Then we simulate the movement of an indenter and response of the segments during X time steps. Each segment at each time step has three Cartesian coordinates of position and three of momentum. We describe methods of visualization of results based on a record of 6NX coordinates. We obtain a continuous dependence on time t of positions of each of the segments on the path of the indenter. Scratch resistance at a given location can be connected to spatial structures of individual polymeric chains.

Polymer indentation with mesoscopic molecular dynamics

Indentation tests are used to determine the hardness of a material, e.g., Rockwell, Vickers, or Knoop. The indentation process is empirically observed in the laboratory during these tests; the mechanics of indentation is insufficiently understood. We have performed first molecular dynamics computer simulations of indentation resistance of polymers with a chain structure similar to that of high density polyethylene (HDPE). A coarse grain model of HDPE is used to simulate how the interconnected segments respond to an external force imposed by an indenter. Results include the time-dependent measurement of penetration depth, recovery depth, and recovery percentage, with respect to indenter force, indenter size, and indentation time parameters. The simulations provide results that are inaccessible experimentally, including continuous evolution of the pertinent tribological parameters during the entire indentation process.

Simulating scratch behavior of polymers with mesoscopic molecular dynamics

Part replacement and repair is needed in structures with moving parts because of scratchability and wear. In spite of some accumulation of experimental evidence, scratch resistance is still not well understood. We have applied molecular dynamics to study scratch resistance of amorphous polymeric materials through computer simulations. As a first approach, a coarse grain model was created for high density polyethylene at the mesoscale. We have also extended the traditional approach and used real units rather than reduced units (to our knowledge, for the first time), which enable an improved quantification of simulation results. The obtained results include analysis of penetration depth, residual depth and recovery percentage related to indenter force and size. Our results show there is a clear effect from these parameters on the tribological properties. We also discuss a "crooked smile" effect on the scratched surface and the reasons for its appearance.

COORDINSPECTOR: a tool for extracting coordination data from legacy code

More and more current software systems rely on non trivial coordination logic for combining autonomous services typically running on different platforms and often owned by different organizations. Often, however, coordination data is deeply entangled in the code and, therefore, difficult to isolate and analyse separately. COORDINSPECTOR is a software tool which combines slicing and program analysis techniques to isolate all coordination elements from the source code of an existing application. Such a reverse engineering process provides a clear view of the actually invoked services as well as of the orchestration patterns which bind them together. The tool analyses Common Intermediate Language (CIL) code, the native language of Microsoft .Net Framework. Therefore, the scope of application of COORDINSPECTOR is quite large: potentially any piece of code developed in any of the programming languages which compiles to the .Net Framework. The tool generates graphical representations of the coordination layer together and identifies the underlying business process orchestrations, rendering them as Orc specifications

Discovering coordination patterns

A large and growing amount of software systems rely on non-trivial coordination logic for making use of third party services or components. Therefore, it is of outmost importance to understand and capture rigorously this continuously growing layer of coordination as this will make easier not only the veri cation of such systems with respect to their original speci cations, but also maintenance, further development, testing, deployment and integration. This paper introduces a method based on several program analysis techniques (namely, dependence graphs, program slicing, and graph pattern analysis) to extract coordination logic from legacy systems source code. This process is driven by a series of pre-de ned coordination patterns and captured by a special purpose graph structure from which coordination speci cations can be generated in a number of di erent formalisms

Domain-Specific Language for Coordination patterns

The integration and composition of software systems requires a good architectural design phase to speed up communications between (remote) components. However, during implementation phase, the code to coordinate such components often ends up mixed in the main business code. This leads to maintenance problems, raising the need for, on the one hand, separating the coordination code from the business code, and on the other hand, providing mechanisms for analysis and comprehension of the architectural decisions once made. In this context our aim is at developing a domain-specific language, CoordL, to describe typical coordination patterns. From our point of view, coordination patterns are abstractions, in a graph form, over the composition of coordination statements from the system code. These patterns would allow us to identify, by means of pattern-based graph search strategies, the code responsible for the coordination of the several components in a system. The recovering and separation of the architectural decisions for a better comprehension of the software is the main purpose of this pattern language

The role of coordination analysis in software integration projects

What sort of component coordination strategies emerge in a software integration process? How can such strategies be discovered and further analysed? How close are they to the coordination component of the envisaged architectural model which was supposed to guide the integration process? This paper introduces a framework in which such questions can be discussed and illustrates its use by describing part of a real case-study. The approach is based on a methodology which enables semi-automatic discovery of coordination patterns from source code, combining generalized slicing techniques and graph manipulation

Pectus Excavatum postsurgical outcome based on preoperative soft body dynamics simulation

Pectus excavatum is the most common congenital deformity of the anterior chest wall, in which an abnormal formation of the rib cage gives the chest a caved-in or sunken appearance. Today, the surgical correction of this deformity is carried out in children and adults through Nuss technic, which consists in the placement of a prosthetic bar under the sternum and over the ribs. Although this technique has been shown to be safe and reliable, not all patients have achieved adequate cosmetic outcome. This often leads to psychological problems and social stress, before and after the surgical correction. This paper targets this particular problem by presenting a method to predict the patient surgical outcome based on pre-surgical imagiologic information and chest skin dynamic modulation. The proposed approach uses the patient pre-surgical thoracic CT scan and anatomical-surgical references to perform a 3D segmentation of the left ribs, right ribs, sternum and skin. The technique encompasses three steps: a) approximation of the cartilages, between the ribs and the sternum, trough b-spline interpolation; b) a volumetric mass spring model that connects two layers - inner skin layer based on the outer pleura contour and the outer surface skin; and c) displacement of the sternum according to the prosthetic bar position. A dynamic model of the skin around the chest wall region was generated, capable of simulating the effect of the movement of the prosthetic bar along the sternum. The results were compared and validated with patient postsurgical skin surface acquired with Polhemus FastSCAN system

Extracting and verifying coordination models from source code

Current software development relies increasingly on non-trivial coordination logic for com- bining autonomous services often running on di erent platforms. As a rule, however, in typical non-trivial software systems, such a coordination layer is strongly weaved within the application at source code level. Therefore, its precise identi cation becomes a major methodological (and technical) problem which cannot be overestimated along any program understanding or refactoring process. Open access to source code, as granted in OSS certi cation, provides an opportunity for the devel- opment of methods and technologies to extract, from source code, the relevant coordination information. This paper is a step in this direction, combining a number of program analysis techniques to automatically recover coordination information from legacy code. Such information is then expressed as a model in Orc, a general purpose orchestration language